Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-67857.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= 67859. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 21-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=methanol) ---------------------------------------------------------------------- 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=3,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01042 SCF Done: E(RAPFD) = -1794.26314903 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01745 -24.77235 -24.76164 -19.19509 -14.46378 Alpha occ. eigenvalues -- -14.39660 -14.39444 -14.38002 -14.36564 -10.30884 Alpha occ. eigenvalues -- -10.30499 -10.29981 -10.29943 -10.27795 -10.27022 Alpha occ. eigenvalues -- -10.26626 -10.26574 -10.26169 -10.25976 -10.25739 Alpha occ. eigenvalues -- -10.25272 -10.24573 -10.24555 -10.24405 -10.24355 Alpha occ. eigenvalues -- -10.23682 -10.23631 -10.23418 -10.23392 -10.23036 Alpha occ. eigenvalues -- -10.20750 -8.03384 -5.98030 -5.97659 -5.97394 Alpha occ. eigenvalues -- -1.25572 -1.25044 -1.10904 -1.06297 -1.00933 Alpha occ. eigenvalues -- -0.93538 -0.93065 -0.90198 -0.89987 -0.86717 Alpha occ. eigenvalues -- -0.84733 -0.83476 -0.82099 -0.79698 -0.78620 Alpha occ. eigenvalues -- -0.77605 -0.75910 -0.75092 -0.69260 -0.67900 Alpha occ. eigenvalues -- -0.66282 -0.64997 -0.64498 -0.64302 -0.62188 Alpha occ. eigenvalues -- -0.61083 -0.60838 -0.57819 -0.57593 -0.55882 Alpha occ. eigenvalues -- -0.55302 -0.55103 -0.53733 -0.52993 -0.51606 Alpha occ. eigenvalues -- -0.50483 -0.49403 -0.49236 -0.48463 -0.47900 Alpha occ. eigenvalues -- -0.47544 -0.47252 -0.46156 -0.45641 -0.45429 Alpha occ. eigenvalues -- -0.44841 -0.44583 -0.44380 -0.43785 -0.43622 Alpha occ. eigenvalues -- -0.42826 -0.42039 -0.41679 -0.41068 -0.39594 Alpha occ. eigenvalues -- -0.39436 -0.39012 -0.38956 -0.38147 -0.37798 Alpha occ. eigenvalues -- -0.37359 -0.36945 -0.36588 -0.35694 -0.35256 Alpha occ. eigenvalues -- -0.34803 -0.34450 -0.31424 -0.31255 -0.30235 Alpha occ. eigenvalues -- -0.29777 -0.29608 -0.29376 -0.28345 -0.27668 Alpha occ. eigenvalues -- -0.27002 -0.25362 -0.24355 Alpha virt. eigenvalues -- -0.06800 -0.03651 -0.02366 -0.01838 -0.00471 Alpha virt. eigenvalues -- 0.00868 0.01219 0.03000 0.03124 0.05365 Alpha virt. eigenvalues -- 0.08115 0.08919 0.09997 0.10335 0.10909 Alpha virt. eigenvalues -- 0.12122 0.12770 0.13560 0.13777 0.14360 Alpha virt. eigenvalues -- 0.15183 0.15272 0.15633 0.16144 0.17039 Alpha virt. eigenvalues -- 0.17242 0.17340 0.17750 0.18191 0.18395 Alpha virt. eigenvalues -- 0.18700 0.19663 0.19995 0.20623 0.21426 Alpha virt. eigenvalues -- 0.22497 0.22758 0.23278 0.23741 0.24724 Alpha virt. eigenvalues -- 0.25044 0.25903 0.26656 0.26979 0.28224 Alpha virt. eigenvalues -- 0.28662 0.30053 0.30307 0.30846 0.31759 Alpha virt. eigenvalues -- 0.32716 0.33215 0.34029 0.35029 0.36540 Alpha virt. eigenvalues -- 0.37233 0.38803 0.39291 0.39872 0.40427 Alpha virt. eigenvalues -- 0.43410 0.43583 0.44674 0.46641 0.47913 Alpha virt. eigenvalues -- 0.49003 0.49551 0.50243 0.50721 0.51449 Alpha virt. eigenvalues -- 0.51944 0.53007 0.53347 0.53499 0.54078 Alpha virt. eigenvalues -- 0.54127 0.54924 0.55297 0.55870 0.56327 Alpha virt. eigenvalues -- 0.56764 0.57235 0.57692 0.58219 0.58428 Alpha virt. eigenvalues -- 0.58695 0.59026 0.59318 0.59962 0.60020 Alpha virt. eigenvalues -- 0.60209 0.60839 0.61440 0.62051 0.62468 Alpha virt. eigenvalues -- 0.63559 0.63888 0.65160 0.65488 0.65709 Alpha virt. eigenvalues -- 0.65926 0.66359 0.66972 0.67802 0.68823 Alpha virt. eigenvalues -- 0.70208 0.70469 0.70975 0.71997 0.72678 Alpha virt. eigenvalues -- 0.73299 0.73991 0.74509 0.75418 0.76891 Alpha virt. eigenvalues -- 0.77067 0.77853 0.78293 0.78607 0.79034 Alpha virt. eigenvalues -- 0.79513 0.79815 0.80177 0.80757 0.81658 Alpha virt. eigenvalues -- 0.82180 0.82409 0.82658 0.82934 0.83941 Alpha virt. eigenvalues -- 0.84201 0.84464 0.85088 0.85585 0.86362 Alpha virt. eigenvalues -- 0.87011 0.87281 0.88135 0.88479 0.88634 Alpha virt. eigenvalues -- 0.89342 0.89746 0.90360 0.91055 0.91986 Alpha virt. eigenvalues -- 0.92561 0.92805 0.93784 0.94366 0.94848 Alpha virt. eigenvalues -- 0.95995 0.96486 0.96702 0.98252 0.99131 Alpha virt. eigenvalues -- 1.00319 1.00945 1.01866 1.02178 1.02439 Alpha virt. eigenvalues -- 1.04413 1.05719 1.07022 1.08680 1.10284 Alpha virt. eigenvalues -- 1.10938 1.11090 1.11417 1.12141 1.13426 Alpha virt. eigenvalues -- 1.13896 1.15517 1.16449 1.17546 1.18097 Alpha virt. eigenvalues -- 1.18960 1.20096 1.20757 1.21117 1.22233 Alpha virt. eigenvalues -- 1.22771 1.23750 1.25066 1.26844 1.27021 Alpha virt. eigenvalues -- 1.28294 1.29369 1.29627 1.30785 1.30915 Alpha virt. eigenvalues -- 1.32713 1.33304 1.34639 1.35065 1.35936 Alpha virt. eigenvalues -- 1.36594 1.36780 1.37157 1.37686 1.37804 Alpha virt. eigenvalues -- 1.38404 1.39179 1.40581 1.41065 1.42444 Alpha virt. eigenvalues -- 1.43201 1.43459 1.44324 1.45934 1.47038 Alpha virt. eigenvalues -- 1.47322 1.48544 1.49658 1.50063 1.50668 Alpha virt. eigenvalues -- 1.51247 1.51880 1.52393 1.53944 1.54609 Alpha virt. eigenvalues -- 1.55984 1.57063 1.59855 1.60840 1.62835 Alpha virt. eigenvalues -- 1.63950 1.66432 1.67407 1.68229 1.69629 Alpha virt. eigenvalues -- 1.70159 1.73659 1.74921 1.75292 1.75973 Alpha virt. eigenvalues -- 1.76666 1.77186 1.78144 1.79083 1.80046 Alpha virt. eigenvalues -- 1.80128 1.80557 1.81728 1.82133 1.83224 Alpha virt. eigenvalues -- 1.83518 1.84500 1.85380 1.86174 1.86998 Alpha virt. eigenvalues -- 1.87491 1.88626 1.88839 1.90017 1.90940 Alpha virt. eigenvalues -- 1.91731 1.92174 1.92655 1.93249 1.93719 Alpha virt. eigenvalues -- 1.94323 1.94430 1.95103 1.95829 1.96333 Alpha virt. eigenvalues -- 1.96530 1.97070 1.97504 1.98440 1.99032 Alpha virt. eigenvalues -- 2.00655 2.00934 2.02380 2.03372 2.05089 Alpha virt. eigenvalues -- 2.05376 2.06333 2.06739 2.07547 2.08020 Alpha virt. eigenvalues -- 2.09580 2.10125 2.10313 2.11314 2.11589 Alpha virt. eigenvalues -- 2.12025 2.13589 2.14498 2.15650 2.16188 Alpha virt. eigenvalues -- 2.17067 2.18213 2.21120 2.22568 2.22764 Alpha virt. eigenvalues -- 2.23233 2.24362 2.25313 2.26687 2.26776 Alpha virt. eigenvalues -- 2.27714 2.27972 2.28920 2.29714 2.30426 Alpha virt. eigenvalues -- 2.30930 2.32346 2.32545 2.33258 2.33655 Alpha virt. eigenvalues -- 2.35330 2.35533 2.36364 2.36888 2.37446 Alpha virt. eigenvalues -- 2.39284 2.39654 2.40295 2.40972 2.41466 Alpha virt. eigenvalues -- 2.41569 2.43615 2.44698 2.45103 2.45791 Alpha virt. eigenvalues -- 2.47720 2.48842 2.49291 2.50023 2.50400 Alpha virt. eigenvalues -- 2.51063 2.51817 2.52366 2.53464 2.54244 Alpha virt. eigenvalues -- 2.56242 2.56991 2.57504 2.57821 2.58810 Alpha virt. eigenvalues -- 2.59116 2.60049 2.61681 2.62511 2.63224 Alpha virt. eigenvalues -- 2.63628 2.64552 2.65451 2.65909 2.65958 Alpha virt. eigenvalues -- 2.66695 2.68965 2.69422 2.70441 2.70994 Alpha virt. eigenvalues -- 2.72375 2.73563 2.75080 2.75668 2.76000 Alpha virt. eigenvalues -- 2.77989 2.78296 2.80187 2.81704 2.82377 Alpha virt. eigenvalues -- 2.83436 2.83576 2.85080 2.87138 2.88388 Alpha virt. eigenvalues -- 2.90013 2.91401 2.92115 2.93618 2.95050 Alpha virt. eigenvalues -- 2.96505 2.97429 3.02645 3.04527 3.05492 Alpha virt. eigenvalues -- 3.06240 3.07463 3.08675 3.09426 3.13604 Alpha virt. eigenvalues -- 3.14938 3.17981 3.18446 3.19740 3.21964 Alpha virt. eigenvalues -- 3.23872 3.25672 3.26803 3.29924 3.33911 Alpha virt. eigenvalues -- 3.36409 3.37105 3.39121 3.40291 3.46480 Alpha virt. eigenvalues -- 3.47825 3.48536 3.49064 3.50223 3.52095 Alpha virt. eigenvalues -- 3.53408 3.57974 3.59368 3.78415 3.79670 Alpha virt. eigenvalues -- 3.84232 3.96693 4.04259 4.06377 4.07525 Alpha virt. eigenvalues -- 4.10929 4.12227 4.13958 4.16186 4.16738 Alpha virt. eigenvalues -- 4.19202 4.23964 4.26876 4.28391 4.31733 Alpha virt. eigenvalues -- 4.34711 4.39383 4.41589 4.43320 4.44928 Alpha virt. eigenvalues -- 4.46842 4.48808 4.54517 4.64622 4.65692 Alpha virt. eigenvalues -- 4.69695 4.76443 4.88120 4.91676 5.32580 Alpha virt. eigenvalues -- 5.76414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.277439 -0.000067 0.000000 -0.000453 -0.000012 -0.000004 2 F -0.000067 9.099608 0.000000 0.000018 -0.000029 -0.000001 3 F 0.000000 0.000000 9.090727 0.000000 -0.000000 -0.000000 4 O -0.000453 0.000018 0.000000 8.241261 -0.003939 0.003044 5 N -0.000012 -0.000029 -0.000000 -0.003939 6.731556 0.289360 6 N -0.000004 -0.000001 -0.000000 0.003044 0.289360 6.795815 7 N -0.000000 -0.000000 0.000000 -0.000107 -0.076512 -0.068182 8 N -0.081570 -0.000000 0.000000 -0.018619 -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 -0.118798 0.468136 11 C 0.000000 0.000030 -0.000002 0.001199 0.378405 -0.106612 12 C 0.001497 -0.006640 0.000000 -0.059576 0.242246 -0.054973 13 C 0.001233 0.001680 -0.000033 0.230689 -0.055024 -0.002803 14 C -0.057521 -0.007699 0.000000 -0.047375 0.004172 -0.000012 15 C 0.001021 -0.000111 -0.000000 -0.006446 -0.000103 0.000000 16 C 0.311624 0.000277 -0.000000 -0.010689 0.000047 -0.000048 17 C 0.313441 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.083882 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 0.003306 -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 -0.060679 0.003592 -0.051053 -0.005004 0.000076 27 C 0.000004 0.002905 -0.038138 -0.008999 0.000679 0.000044 28 C 0.000000 -0.000062 0.286273 0.000760 -0.000013 0.000002 29 C 0.000000 0.002934 -0.043153 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042502 0.003325 -0.000063 0.000000 0.000001 31 C -0.000025 0.279626 0.000109 0.003081 -0.001185 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005439 -0.048002 33 H -0.000000 -0.000140 -0.000001 0.000042 -0.042210 0.003124 34 H 0.001019 0.000002 0.000000 0.283541 -0.000800 0.003333 35 H -0.001934 0.016396 -0.000000 0.003391 0.000001 -0.000002 36 H -0.027833 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 0.015996 -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 0.014574 -0.000000 0.003221 -0.032251 0.002900 45 H -0.001114 0.000122 -0.000000 -0.002060 -0.033831 0.005230 46 H 0.000118 -0.000005 0.000000 0.012342 -0.000002 -0.000001 47 H 0.002318 -0.000002 0.000000 0.000182 0.000001 0.000000 48 H -0.000236 0.000067 -0.000000 0.000046 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081570 -0.000000 -0.000000 0.000000 0.001497 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006640 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000107 -0.018619 -0.000000 0.000516 0.001199 -0.059576 5 N -0.076512 -0.000028 -0.000000 -0.118798 0.378405 0.242246 6 N -0.068182 -0.000042 -0.000000 0.468136 -0.106612 -0.054973 7 N 6.772760 0.000000 0.000000 0.453085 0.505555 0.006154 8 N 0.000000 6.971093 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.744878 -0.000000 -0.000000 0.000000 10 C 0.453085 0.000001 -0.000000 4.724445 -0.127076 0.008887 11 C 0.505555 -0.000005 -0.000000 -0.127076 4.713088 -0.038882 12 C 0.006154 -0.005898 0.000000 0.008887 -0.038882 5.092254 13 C 0.000035 -0.002830 0.000000 0.000354 -0.004916 0.333927 14 C -0.000001 -0.062038 0.000000 0.000006 0.000167 -0.071895 15 C 0.000000 -0.005085 -0.000000 -0.000000 -0.000001 0.005325 16 C -0.000000 0.403005 0.000000 0.000002 -0.000012 -0.007725 17 C 0.000000 -0.103020 -0.000000 0.000000 0.000000 -0.000095 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H 0.000003 0.000715 0.000172 0.004719 -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 -0.004845 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509940 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517498 -0.019719 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019719 0.511971 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542387 -0.026355 -0.025429 47 H -0.000000 -0.000001 -0.000003 -0.026355 0.546078 -0.025490 48 H -0.000001 -0.000006 -0.000003 -0.025429 -0.025490 0.543407 Mulliken charges: 1 1 S 0.341454 2 F -0.300322 3 F -0.300996 4 O -0.590568 5 N -0.282109 6 N -0.290377 7 N -0.521497 8 N -0.529922 9 N -0.538150 10 C 0.180674 11 C 0.274861 12 C -0.120734 13 C 0.240684 14 C -0.169242 15 C -0.378119 16 C 0.060220 17 C -0.395566 18 C 0.268725 19 C 0.283056 20 C 0.060263 21 C -0.155041 22 C -0.116325 23 C 0.040236 24 C -0.112999 25 C -0.144757 26 C -0.048898 27 C -0.184736 28 C 0.355445 29 C -0.187953 30 C -0.181164 31 C 0.330573 32 H 0.161726 33 H 0.186725 34 H 0.352901 35 H 0.171476 36 H 0.208749 37 H 0.163670 38 H 0.175269 39 H 0.174431 40 H 0.169116 41 H 0.177415 42 H 0.172336 43 H 0.175650 44 H 0.183681 45 H 0.183830 46 H 0.153653 47 H 0.150834 48 H 0.151821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.341454 2 F -0.300322 3 F -0.300996 4 O -0.237666 5 N -0.282109 6 N -0.290377 7 N -0.521497 8 N -0.529922 9 N -0.538150 10 C 0.342400 11 C 0.461587 12 C 0.246777 13 C 0.240684 14 C 0.002234 15 C 0.078188 16 C 0.060220 17 C -0.186817 18 C 0.268725 19 C 0.283056 20 C 0.060263 21 C 0.008628 22 C 0.058943 23 C 0.040236 24 C 0.061432 25 C 0.024360 26 C -0.048898 27 C -0.007320 28 C 0.355445 29 C -0.015617 30 C -0.005514 31 C 0.330573 Electronic spatial extent (au): = 99688.0829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2107 Y= 0.9747 Z= -3.1337 Tot= 11.6812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.3586 YY= -185.9153 ZZ= -228.7841 XY= -91.8730 XZ= -85.3199 YZ= -6.4906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3274 YY= 18.7707 ZZ= -24.0981 XY= -91.8730 XZ= -85.3199 YZ= -6.4906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.3022 YYY= -4903.8839 ZZZ= -3824.4395 XYY= -948.3280 XXY= -1664.1204 XXZ= -1202.6899 XZZ= -948.9715 YZZ= -1535.3970 YYZ= -1171.1944 XYZ= -537.9911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4159.5832 YYYY= -89968.2136 ZZZZ= -57430.0025 XXXY= -2188.0397 XXXZ= -2801.5187 YYYX= -11001.9216 YYYZ= -26518.1996 ZZZX= -11835.9781 ZZZY= -23585.3302 XXYY= -15957.8475 XXZZ= -10765.2717 YYZZ= -21235.5900 XXYZ= -8408.8274 YYXZ= -4767.2015 ZZXY= -5186.5158 N-N= 3.136216147762D+03 E-N=-1.047257071672D+04 KE= 1.781321574566D+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 0.001057250 -0.000650501 0.000606929 2 9 0.001629294 -0.000472886 -0.000730644 3 9 0.003133880 -0.000829586 -0.001569474 4 8 0.003480768 0.000141807 0.000711511 5 7 0.001290946 0.001751923 -0.002160831 6 7 0.000746760 0.001509561 -0.001395978 7 7 0.002799752 0.000022594 0.001177025 8 7 0.002363656 0.000147239 -0.000684003 9 7 0.001218810 -0.000613977 0.000995588 10 6 0.002890080 0.000002273 0.001825390 11 6 -0.005524668 -0.002474512 -0.000077904 12 6 -0.002885973 -0.000847305 -0.000143192 13 6 -0.002252433 0.000622764 -0.000993527 14 6 -0.000031189 0.000525623 0.000090724 15 6 0.000250799 0.000206600 -0.000157196 16 6 -0.001943292 0.000505674 0.000423520 17 6 -0.000232557 0.000016223 -0.000214250 18 6 -0.000466250 0.000312886 -0.000124894 19 6 -0.001856040 0.001013941 -0.001693964 20 6 -0.000480327 0.000057781 -0.000354875 21 6 -0.000817417 0.000595344 0.000989027 22 6 -0.000167648 -0.000029329 0.001583478 23 6 -0.000190250 0.000094736 -0.000076906 24 6 0.001678714 -0.000623045 -0.000864988 25 6 0.000593676 -0.000107064 -0.000350123 26 6 -0.000164467 0.000208401 0.000583907 27 6 0.000663332 0.000224234 -0.000380668 28 6 -0.003740110 0.000926684 0.002035314 29 6 0.000517912 -0.000106213 -0.000365918 30 6 -0.000180568 0.000036198 -0.000019099 31 6 -0.001292543 0.000403947 0.000514359 32 1 0.000402777 0.000018854 0.000263159 33 1 -0.000297324 -0.000013450 0.000426805 34 1 -0.001811460 -0.001674307 0.000751492 35 1 0.000375567 -0.000397348 0.000180127 36 1 -0.000401847 0.000208717 0.000076276 37 1 0.000229101 -0.000388332 0.000191959 38 1 -0.000589296 0.000242863 -0.000139041 39 1 -0.000154390 0.000017520 -0.000489779 40 1 0.000368308 -0.000311607 0.000066912 41 1 -0.000006910 -0.000260345 -0.000443088 42 1 -0.000389594 0.000162336 -0.000073943 43 1 0.000244740 0.000000032 -0.000208858 44 1 0.000505771 -0.000285221 0.000565821 45 1 -0.000492067 0.000204182 -0.000393272 46 1 -0.000029840 -0.000442104 0.000077361 47 1 0.000209253 0.000388373 0.000056330 48 1 -0.000252685 -0.000042178 -0.000086599 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524668 RMS 0.001125729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004719478 RMS 0.000730177 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=-8.61588007D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05823674 RMS(Int)= 0.00064872 Iteration 2 RMS(Cart)= 0.00113245 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00058 0.00000 -0.00185 -0.00184 3.28450 R2 3.24382 -0.00091 0.00000 -0.00282 -0.00282 3.24099 R3 2.56616 -0.00183 0.00000 -0.00343 -0.00343 2.56274 R4 2.53480 0.00358 0.00000 0.00629 0.00629 2.54109 R5 2.64697 0.00248 0.00000 0.00545 0.00545 2.65242 R6 1.84223 0.00161 0.00000 0.00306 0.00306 1.84529 R7 2.54866 0.00172 0.00000 0.00278 0.00278 2.55143 R8 2.54755 -0.00292 0.00000 -0.00550 -0.00550 2.54205 R9 2.71774 0.00242 0.00000 0.00607 0.00607 2.72380 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 0.00472 0.00000 0.00769 0.00769 2.49791 R13 2.46123 0.00088 0.00000 0.00139 0.00140 2.46263 R14 2.59958 0.00045 0.00000 0.00100 0.00100 2.60058 R15 2.19699 0.00169 0.00000 0.00134 0.00134 2.19833 R16 2.04303 0.00048 0.00000 0.00134 0.00134 2.04437 R17 2.04273 -0.00016 0.00000 -0.00045 -0.00045 2.04227 R18 2.93835 -0.00004 0.00000 -0.00015 -0.00015 2.93820 R19 2.06259 -0.00070 0.00000 -0.00203 -0.00203 2.06056 R20 2.06294 -0.00036 0.00000 -0.00103 -0.00103 2.06191 R21 2.95482 -0.00101 0.00000 -0.00378 -0.00378 2.95104 R22 2.87260 0.00075 0.00000 0.00246 0.00246 2.87506 R23 2.89666 -0.00003 0.00000 -0.00010 -0.00010 2.89656 R24 2.83740 -0.00021 0.00000 -0.00066 -0.00066 2.83674 R25 2.06714 -0.00056 0.00000 -0.00163 -0.00163 2.06551 R26 2.06362 0.00023 0.00000 0.00065 0.00065 2.06428 R27 2.06616 -0.00038 0.00000 -0.00110 -0.00110 2.06506 R28 2.06578 0.00006 0.00000 0.00018 0.00018 2.06596 R29 2.59151 0.00027 0.00000 0.00050 0.00050 2.59201 R30 2.04241 0.00023 0.00000 0.00063 0.00063 2.04304 R31 2.77206 -0.00017 0.00000 -0.00048 -0.00048 2.77158 R32 2.70247 -0.00102 0.00000 -0.00248 -0.00248 2.69998 R33 2.64938 0.00118 0.00000 0.00260 0.00260 2.65198 R34 2.64890 0.00136 0.00000 0.00299 0.00299 2.65188 R35 2.61866 -0.00017 0.00000 -0.00035 -0.00035 2.61831 R36 2.05211 -0.00027 0.00000 -0.00077 -0.00077 2.05134 R37 2.64961 0.00116 0.00000 0.00257 0.00257 2.65218 R38 2.05093 -0.00006 0.00000 -0.00016 -0.00016 2.05078 R39 2.64792 0.00095 0.00000 0.00210 0.00210 2.65002 R40 2.62030 -0.00032 0.00000 -0.00067 -0.00067 2.61963 R41 2.05097 0.00005 0.00000 0.00013 0.00013 2.05111 R42 2.04992 -0.00002 0.00000 -0.00005 -0.00005 2.04987 R43 2.63509 0.00071 0.00000 0.00154 0.00155 2.63664 R44 2.63868 0.00015 0.00000 0.00037 0.00037 2.63905 R45 2.62289 -0.00010 0.00000 -0.00023 -0.00023 2.62266 R46 2.04656 -0.00004 0.00000 -0.00012 -0.00012 2.04644 R47 2.62372 -0.00012 0.00000 -0.00029 -0.00029 2.62343 R48 2.63003 -0.00017 0.00000 -0.00039 -0.00039 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 -0.00167 0.00000 -0.01040 -0.01040 1.85002 A3 1.91552 -0.00058 0.00000 -0.00312 -0.00313 1.91239 A4 2.10058 0.00180 0.00000 0.00779 0.00779 2.10837 A5 2.26117 -0.00122 0.00000 -0.00433 -0.00433 2.25684 A6 1.78255 0.00240 0.00000 0.00898 0.00898 1.79153 A7 1.78328 0.00093 0.00000 0.00558 0.00558 1.78886 A8 1.96359 -0.00109 0.00000 -0.00382 -0.00381 1.95978 A9 2.01515 -0.00245 0.00000 -0.01010 -0.01010 2.00505 A10 2.11981 0.00121 0.00000 0.00497 0.00496 2.12477 A11 2.14820 0.00124 0.00000 0.00514 0.00514 2.15333 A12 1.92817 -0.00030 0.00000 -0.00127 -0.00128 1.92689 A13 2.14363 -0.00021 0.00000 -0.00163 -0.00163 2.14199 A14 2.21139 0.00051 0.00000 0.00289 0.00289 2.21428 A15 1.94110 -0.00082 0.00000 -0.00319 -0.00320 1.93791 A16 1.91278 -0.00018 0.00000 -0.00385 -0.00385 1.90893 A17 1.85838 0.00075 0.00000 0.00723 0.00724 1.86562 A18 1.93055 0.00062 0.00000 0.00255 0.00254 1.93310 A19 1.91935 -0.00001 0.00000 0.00080 0.00080 1.92015 A20 1.89994 -0.00037 0.00000 -0.00346 -0.00345 1.89649 A21 1.92148 0.00014 0.00000 -0.00290 -0.00296 1.91852 A22 1.92890 -0.00080 0.00000 -0.00894 -0.00899 1.91991 A23 1.86861 0.00049 0.00000 0.00785 0.00787 1.87648 A24 1.91484 -0.00031 0.00000 -0.00507 -0.00512 1.90972 A25 1.89900 -0.00023 0.00000 0.00193 0.00194 1.90094 A26 1.93038 0.00074 0.00000 0.00758 0.00760 1.93797 A27 1.93621 0.00058 0.00000 0.00122 0.00120 1.93740 A28 1.91501 -0.00158 0.00000 -0.01249 -0.01248 1.90253 A29 1.89021 0.00050 0.00000 0.00608 0.00608 1.89630 A30 1.91551 0.00062 0.00000 0.00093 0.00091 1.91642 A31 1.91164 -0.00049 0.00000 0.00059 0.00058 1.91222 A32 1.89462 0.00037 0.00000 0.00379 0.00381 1.89843 A33 1.91638 0.00045 0.00000 0.00369 0.00368 1.92007 A34 1.93361 -0.00050 0.00000 -0.00439 -0.00439 1.92922 A35 1.92708 0.00012 0.00000 0.00118 0.00117 1.92825 A36 1.89999 -0.00008 0.00000 -0.00129 -0.00129 1.89870 A37 1.89182 -0.00001 0.00000 0.00247 0.00246 1.89428 A38 1.89416 0.00001 0.00000 -0.00161 -0.00162 1.89255 A39 1.98109 0.00043 0.00000 0.00188 0.00186 1.98295 A40 2.14705 0.00119 0.00000 0.00467 0.00464 2.15168 A41 2.15505 -0.00162 0.00000 -0.00656 -0.00659 2.14846 A42 1.92694 -0.00016 0.00000 -0.00097 -0.00097 1.92597 A43 2.11199 -0.00031 0.00000 -0.00186 -0.00186 2.11013 A44 2.24383 0.00047 0.00000 0.00296 0.00296 2.24680 A45 1.99046 0.00053 0.00000 0.00226 0.00226 1.99273 A46 2.08318 -0.00027 0.00000 -0.00114 -0.00115 2.08204 A47 2.20946 -0.00026 0.00000 -0.00108 -0.00109 2.20837 A48 2.11744 -0.00032 0.00000 -0.00132 -0.00132 2.11612 A49 2.08919 -0.00019 0.00000 -0.00081 -0.00081 2.08839 A50 2.07655 0.00050 0.00000 0.00212 0.00212 2.07867 A51 2.10785 -0.00033 0.00000 -0.00129 -0.00129 2.10655 A52 2.09504 0.00052 0.00000 0.00289 0.00289 2.09792 A53 2.08006 -0.00019 0.00000 -0.00152 -0.00152 2.07853 A54 2.09101 -0.00057 0.00000 -0.00237 -0.00237 2.08865 A55 2.10481 -0.00038 0.00000 -0.00292 -0.00292 2.10188 A56 2.08731 0.00095 0.00000 0.00530 0.00530 2.09261 A57 2.09369 -0.00041 0.00000 -0.00172 -0.00172 2.09197 A58 2.09723 -0.00081 0.00000 -0.00332 -0.00332 2.09391 A59 2.09226 0.00122 0.00000 0.00504 0.00504 2.09730 A60 2.09213 -0.00088 0.00000 -0.00384 -0.00384 2.08829 A61 2.08765 0.00096 0.00000 0.00513 0.00513 2.09278 A62 2.10341 -0.00008 0.00000 -0.00130 -0.00130 2.10211 A63 2.10649 0.00005 0.00000 0.00035 0.00035 2.10684 A64 2.07896 0.00046 0.00000 0.00283 0.00283 2.08179 A65 2.09772 -0.00051 0.00000 -0.00319 -0.00319 2.09453 A66 2.09785 0.00077 0.00000 0.00304 0.00304 2.10088 A67 2.13706 -0.00012 0.00000 -0.00051 -0.00051 2.13655 A68 2.04738 -0.00065 0.00000 -0.00238 -0.00238 2.04500 A69 2.09471 0.00004 0.00000 0.00026 0.00025 2.09496 A70 2.08446 0.00034 0.00000 0.00213 0.00212 2.08658 A71 2.10392 -0.00037 0.00000 -0.00229 -0.00230 2.10162 A72 2.07437 -0.00061 0.00000 -0.00241 -0.00241 2.07196 A73 2.07677 0.00013 0.00000 0.00057 0.00057 2.07734 A74 2.13204 0.00048 0.00000 0.00184 0.00184 2.13388 A75 2.06618 -0.00034 0.00000 -0.00169 -0.00169 2.06449 A76 2.09500 0.00060 0.00000 0.00352 0.00352 2.09851 A77 2.12201 -0.00026 0.00000 -0.00182 -0.00182 2.12019 A78 2.08173 0.00008 0.00000 0.00034 0.00034 2.08206 A79 2.12207 -0.00035 0.00000 -0.00210 -0.00210 2.11997 A80 2.07939 0.00027 0.00000 0.00176 0.00176 2.08115 A81 2.08528 -0.00046 0.00000 -0.00190 -0.00191 2.08337 A82 2.05352 0.00008 0.00000 0.00025 0.00025 2.05377 A83 2.14433 0.00039 0.00000 0.00164 0.00164 2.14597 A84 3.13973 0.00012 0.00000 0.00653 0.00653 3.14626 A85 3.14472 -0.00015 0.00000 -0.00824 -0.00824 3.13648 D1 -0.00078 -0.00003 0.00000 -0.00307 -0.00307 -0.00386 D2 -3.14071 0.00014 0.00000 0.00964 0.00969 -3.13102 D3 0.00840 0.00002 0.00000 0.00180 0.00181 0.01020 D4 -3.10463 -0.00009 0.00000 -0.00290 -0.00289 -3.10752 D5 1.18929 0.00076 0.00000 0.05354 0.05355 1.24284 D6 -0.92880 0.00158 0.00000 0.06768 0.06766 -0.86114 D7 -3.03232 0.00084 0.00000 0.05881 0.05882 -2.97350 D8 0.01233 -0.00003 0.00000 -0.00226 -0.00227 0.01006 D9 3.04806 -0.00009 0.00000 0.00038 0.00038 3.04844 D10 -0.01516 0.00012 0.00000 0.00420 0.00419 -0.01097 D11 3.12939 0.00025 0.00000 0.00856 0.00854 3.13793 D12 -3.03822 -0.00006 0.00000 0.00027 0.00027 -3.03794 D13 0.10634 0.00007 0.00000 0.00463 0.00463 0.11096 D14 -1.58724 0.00017 0.00000 0.00832 0.00833 -1.57891 D15 2.55583 0.00006 0.00000 0.00989 0.00989 2.56572 D16 0.50357 0.00017 0.00000 0.01196 0.01196 0.51552 D17 1.42501 0.00021 0.00000 0.01188 0.01188 1.43689 D18 -0.71510 0.00009 0.00000 0.01345 0.01344 -0.70166 D19 -2.76737 0.00020 0.00000 0.01551 0.01551 -2.75186 D20 -0.00606 -0.00002 0.00000 -0.00020 -0.00019 -0.00625 D21 3.12778 0.00001 0.00000 0.00008 0.00008 3.12786 D22 -0.00260 0.00009 0.00000 0.00257 0.00257 -0.00003 D23 -3.13629 0.00006 0.00000 0.00230 0.00230 -3.13400 D24 0.01047 -0.00010 0.00000 -0.00388 -0.00389 0.00658 D25 -3.13423 -0.00024 0.00000 -0.00846 -0.00848 3.14048 D26 -0.00714 0.00003 0.00000 0.00345 0.00345 -0.00369 D27 3.13277 -0.00014 0.00000 -0.00931 -0.00927 3.12350 D28 0.01400 -0.00001 0.00000 -0.00203 -0.00203 0.01198 D29 -3.14046 0.00003 0.00000 0.00070 0.00071 -3.13975 D30 0.88130 0.00098 0.00000 0.06793 0.06793 0.94924 D31 3.00776 -0.00012 0.00000 0.05159 0.05160 3.05936 D32 -1.16145 0.00045 0.00000 0.05898 0.05898 -1.10247 D33 3.01113 0.00063 0.00000 0.06260 0.06260 3.07373 D34 -1.14560 -0.00048 0.00000 0.04626 0.04626 -1.09933 D35 0.96838 0.00009 0.00000 0.05365 0.05365 1.02203 D36 -1.17290 0.00056 0.00000 0.06045 0.06045 -1.11245 D37 0.95356 -0.00055 0.00000 0.04411 0.04411 0.99767 D38 3.06754 0.00002 0.00000 0.05149 0.05149 3.11903 D39 -1.02053 -0.00045 0.00000 -0.02368 -0.02365 -1.04419 D40 1.09888 -0.00035 0.00000 -0.03004 -0.03000 1.06888 D41 -3.11900 -0.00051 0.00000 -0.02901 -0.02900 3.13519 D42 3.14064 0.00010 0.00000 -0.01089 -0.01092 3.12972 D43 -1.02313 0.00020 0.00000 -0.01726 -0.01727 -1.04040 D44 1.04217 0.00004 0.00000 -0.01623 -0.01626 1.02591 D45 1.04568 0.00012 0.00000 -0.01481 -0.01482 1.03086 D46 -3.11809 0.00022 0.00000 -0.02117 -0.02117 -3.13926 D47 -1.05279 0.00006 0.00000 -0.02015 -0.02016 -1.07295 D48 -0.04909 -0.00003 0.00000 0.02279 0.02281 -0.02628 D49 3.13921 -0.00008 0.00000 0.01884 0.01885 -3.12512 D50 2.02708 0.00028 0.00000 0.02478 0.02478 2.05187 D51 -1.06780 0.00024 0.00000 0.02083 0.02083 -1.04697 D52 -2.15167 0.00021 0.00000 0.02443 0.02442 -2.12725 D53 1.03663 0.00016 0.00000 0.02048 0.02046 1.05710 D54 0.99809 -0.00044 0.00000 0.00051 0.00052 0.99861 D55 3.09734 -0.00056 0.00000 -0.00150 -0.00150 3.09583 D56 -1.08689 -0.00079 0.00000 -0.00560 -0.00561 -1.09250 D57 -1.12103 0.00075 0.00000 0.01476 0.01477 -1.10627 D58 0.97821 0.00064 0.00000 0.01275 0.01275 0.99096 D59 3.07717 0.00040 0.00000 0.00864 0.00864 3.08581 D60 3.08377 0.00022 0.00000 0.00919 0.00919 3.09297 D61 -1.10017 0.00010 0.00000 0.00718 0.00717 -1.09299 D62 0.99879 -0.00013 0.00000 0.00307 0.00307 1.00186 D63 2.33916 0.00010 0.00000 0.02663 0.02663 2.36579 D64 -0.80060 0.00029 0.00000 0.04059 0.04058 -0.76002 D65 -1.81223 0.00020 0.00000 0.02065 0.02067 -1.79156 D66 1.33120 0.00039 0.00000 0.03461 0.03462 1.36582 D67 0.27659 0.00019 0.00000 0.02422 0.02423 0.30082 D68 -2.86317 0.00038 0.00000 0.03818 0.03818 -2.82499 D69 -0.01428 -0.00002 0.00000 -0.00034 -0.00034 -0.01462 D70 3.14128 -0.00006 0.00000 -0.00331 -0.00331 3.13797 D71 3.09600 0.00009 0.00000 0.00471 0.00472 3.10072 D72 -0.03162 0.00004 0.00000 0.00174 0.00175 -0.02987 D73 2.84878 0.00001 0.00000 0.00124 0.00125 2.85003 D74 -0.29227 0.00004 0.00000 0.00324 0.00324 -0.28903 D75 -0.30745 0.00006 0.00000 0.00438 0.00438 -0.30308 D76 2.83468 0.00009 0.00000 0.00637 0.00637 2.84105 D77 3.12862 0.00006 0.00000 0.00307 0.00307 3.13169 D78 -0.03686 0.00014 0.00000 0.00681 0.00681 -0.03005 D79 -0.01351 0.00003 0.00000 0.00109 0.00108 -0.01242 D80 3.10419 0.00011 0.00000 0.00483 0.00483 3.10902 D81 -3.13201 -0.00007 0.00000 -0.00328 -0.00328 -3.13528 D82 0.00313 -0.00010 0.00000 -0.00481 -0.00481 -0.00169 D83 0.01012 -0.00003 0.00000 -0.00133 -0.00133 0.00879 D84 -3.13794 -0.00007 0.00000 -0.00286 -0.00286 -3.14080 D85 0.00699 0.00001 0.00000 0.00038 0.00038 0.00737 D86 3.13735 0.00004 0.00000 0.00150 0.00150 3.13885 D87 -3.11091 -0.00008 0.00000 -0.00339 -0.00339 -3.11430 D88 0.01945 -0.00005 0.00000 -0.00227 -0.00227 0.01718 D89 3.14119 -0.00003 0.00000 -0.00150 -0.00150 3.13969 D90 0.00305 -0.00004 0.00000 -0.00163 -0.00163 0.00143 D91 0.01072 -0.00005 0.00000 -0.00256 -0.00256 0.00816 D92 -3.12742 -0.00006 0.00000 -0.00269 -0.00269 -3.13011 D93 3.13866 0.00003 0.00000 0.00126 0.00126 3.13992 D94 -0.00083 0.00007 0.00000 0.00302 0.00302 0.00218 D95 -0.00639 0.00003 0.00000 0.00139 0.00139 -0.00500 D96 3.13730 0.00007 0.00000 0.00315 0.00315 3.14045 D97 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D98 -3.13534 0.00003 0.00000 0.00162 0.00162 -3.13371 D99 3.13920 -0.00004 0.00000 -0.00167 -0.00167 3.13754 D100 0.00414 -0.00000 0.00000 -0.00014 -0.00014 0.00400 D101 -3.09797 -0.00006 0.00000 -0.00365 -0.00366 -3.10163 D102 0.02883 0.00011 0.00000 0.00418 0.00418 0.03302 D103 -0.00074 -0.00001 0.00000 0.00014 0.00013 -0.00061 D104 3.12606 0.00017 0.00000 0.00797 0.00798 3.13404 D105 -0.03498 0.00012 0.00000 0.00550 0.00550 -0.02948 D106 3.09508 0.00008 0.00000 0.00370 0.00370 3.09878 D107 -3.13114 0.00004 0.00000 0.00152 0.00152 -3.12961 D108 -0.00107 0.00000 0.00000 -0.00028 -0.00028 -0.00135 D109 3.14142 -0.00003 0.00000 -0.00119 -0.00119 3.14023 D110 0.00224 0.00000 0.00000 -0.00006 -0.00006 0.00218 D111 0.01478 -0.00021 0.00000 -0.00915 -0.00914 0.00564 D112 -3.12440 -0.00018 0.00000 -0.00801 -0.00801 -3.13241 D113 -3.14104 0.00003 0.00000 0.00125 0.00125 -3.13979 D114 -0.00148 0.00005 0.00000 0.00199 0.00199 0.00052 D115 -0.00185 0.00000 0.00000 0.00010 0.00011 -0.00175 D116 3.13771 0.00002 0.00000 0.00085 0.00085 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 -0.00100 -0.00100 -3.14050 D120 0.00201 -0.00004 0.00000 -0.00163 -0.00163 0.00038 D121 3.13170 -0.00003 0.00000 -0.00145 -0.00145 3.13025 D122 0.00144 0.00001 0.00000 0.00034 0.00034 0.00178 D123 -0.00981 -0.00002 0.00000 -0.00083 -0.00083 -0.01064 D124 -3.14007 0.00002 0.00000 0.00095 0.00095 -3.13912 Item Value Threshold Converged? Maximum Force 0.004719 0.000002 NO RMS Force 0.000730 0.000001 NO Maximum Displacement 0.234098 0.000006 NO RMS Displacement 0.058255 0.000004 NO Predicted change in Energy=-4.547397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.026641 7.923613 6.684043 2 9 0 -1.994391 10.848300 2.838743 3 9 0 2.462797 9.462180 0.067555 4 8 0 1.000916 8.349522 4.504795 5 7 0 1.071888 11.106135 5.124929 6 7 0 2.075259 10.809107 5.978130 7 7 0 2.740403 12.377311 4.495049 8 7 0 -0.542665 7.364968 6.456891 9 7 0 3.878961 4.390873 11.894115 10 6 0 3.050555 11.598448 5.563774 11 6 0 1.488438 12.034642 4.245205 12 6 0 -0.167131 10.370400 5.157930 13 6 0 -0.114551 9.145663 4.201511 14 6 0 -1.424862 8.310148 4.355347 15 6 0 -1.418656 7.100244 3.414315 16 6 0 -1.545237 7.847137 5.778213 17 6 0 -2.216242 7.257393 8.040817 18 6 0 -0.896244 7.031366 7.744344 19 6 0 3.063885 4.838985 11.195459 20 6 0 0.118174 6.475193 8.645849 21 6 0 -0.081428 6.442548 10.034566 22 6 0 0.879582 5.903841 10.874804 23 6 0 2.069147 5.393311 10.332557 24 6 0 2.284807 5.429789 8.947392 25 6 0 1.314324 5.967298 8.116168 26 6 0 0.052059 9.642172 2.773078 27 6 0 1.189045 9.306117 2.037517 28 6 0 1.356280 9.801753 0.752017 29 6 0 0.423588 10.637402 0.152821 30 6 0 -0.714767 10.980735 0.875778 31 6 0 -0.879615 10.481875 2.158942 32 1 0 4.014929 11.616761 6.053682 33 1 0 0.853233 12.424694 3.462683 34 1 0 0.800344 7.919055 5.358021 35 1 0 -2.278097 8.951788 4.120871 36 1 0 -2.748315 7.050704 8.958981 37 1 0 -0.986741 6.857990 10.466047 38 1 0 0.721821 5.883123 11.948301 39 1 0 3.206774 5.034749 8.532647 40 1 0 1.471957 5.991762 7.043215 41 1 0 1.940074 8.662937 2.479111 42 1 0 0.588968 11.008170 -0.853120 43 1 0 -1.476265 11.630825 0.458023 44 1 0 -0.989464 11.034618 4.890427 45 1 0 -0.309525 10.035215 6.186478 46 1 0 -0.541249 6.479454 3.609368 47 1 0 -2.317131 6.495791 3.561131 48 1 0 -1.388346 7.426911 2.371440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940209 0.000000 3 F 8.733787 5.428382 0.000000 4 O 4.599101 4.241637 4.802521 0.000000 5 N 5.418231 3.833431 5.496748 2.826397 0.000000 6 N 5.903709 5.139974 6.074478 3.061779 1.350159 7 N 7.608280 5.243996 5.308272 4.387368 2.190109 8 N 2.556133 5.228012 7.365780 2.676316 4.286868 9 N 9.344114 12.577536 12.945702 8.863188 9.939632 10 C 7.189696 5.782732 5.926004 3.984719 2.085684 11 C 6.575290 3.938989 5.001968 3.726282 1.345197 12 C 4.061107 2.990969 5.801146 2.423813 1.441375 13 C 4.017043 2.879220 4.881854 1.403598 2.470585 14 C 2.852706 3.011091 5.901375 2.430696 3.826690 15 C 3.735595 3.835450 5.643157 2.933286 5.017586 16 C 1.738083 4.224832 7.161307 2.890827 4.230508 17 C 1.715060 6.324982 9.504072 4.903703 5.841833 18 C 2.541443 6.311880 8.724970 3.978873 5.228635 19 C 8.183050 11.468771 12.065052 7.832285 8.949668 20 C 3.979506 7.570302 9.381177 4.630407 5.895089 21 C 4.700408 8.651586 10.720660 5.948645 6.869040 22 C 6.074581 9.863350 11.487601 6.824448 7.756411 23 C 6.758783 10.120598 11.049024 6.621413 7.794246 24 C 6.289148 9.218860 9.754146 5.468992 6.950057 25 C 4.972136 7.913469 8.849484 4.337652 5.950960 26 C 5.265689 2.376345 3.628210 2.360110 2.952023 27 C 6.424448 3.626921 2.351073 2.652910 3.575738 28 C 7.610935 4.083709 1.344685 4.039629 4.572160 29 C 7.869281 3.620121 2.355162 4.950493 5.036056 30 C 6.958929 2.346956 3.613329 4.799648 4.611198 31 C 5.624141 1.356142 4.072517 3.685967 3.604878 32 H 7.976241 6.858447 6.548668 4.707248 3.128068 33 H 6.759461 3.314103 4.784775 4.208900 2.132948 34 H 4.050206 4.768415 5.756216 0.976486 3.207108 35 H 2.861348 2.306751 6.258270 3.355898 4.107523 36 H 2.452504 7.242061 10.584344 5.965184 6.763167 37 H 4.427222 8.666816 11.260983 6.458480 7.128269 38 H 6.776945 10.724497 12.529676 7.846451 8.600047 39 H 7.114656 9.657641 9.581932 5.663666 7.282307 40 H 4.909016 7.299254 7.854005 3.496353 5.476923 41 H 6.549528 4.514993 2.593767 2.254694 3.704500 42 H 8.910440 4.508786 2.597876 5.995446 5.998323 43 H 7.410156 2.559029 4.513501 5.768860 5.343070 44 H 4.128620 2.292161 6.136022 3.364531 2.075881 45 H 3.476947 3.834998 6.742059 2.717881 2.045008 46 H 4.209084 4.668223 5.519546 2.584031 5.128871 47 H 3.506374 4.423838 6.622103 3.916153 5.931794 48 H 4.639964 3.505933 4.927627 3.333314 5.212594 6 7 8 9 10 6 N 0.000000 7 N 2.258586 0.000000 8 N 4.352567 6.304835 0.000000 9 N 8.913246 10.946493 7.613109 0.000000 10 C 1.321345 1.358306 5.624166 9.628532 0.000000 11 C 2.202118 1.321840 5.551828 11.074640 2.090239 12 C 2.427654 3.594559 3.295596 9.874300 3.467898 13 C 3.273941 4.322092 2.905322 9.885966 4.229635 14 C 4.596636 5.823295 2.467412 10.016201 5.683535 15 C 5.704056 6.805380 3.177217 10.359172 6.695361 16 C 4.682011 6.366766 1.303166 8.875356 5.936298 17 C 5.940230 7.959546 2.306784 7.759920 7.260830 18 C 5.120613 7.236177 1.376170 6.855319 6.417971 19 C 7.990010 10.090912 6.468525 1.163304 8.798091 20 C 5.452496 7.677254 2.453558 5.388798 6.659263 21 C 6.338202 8.594789 3.723352 4.832389 7.508702 22 C 7.033399 9.277379 4.865761 3.510605 8.083855 23 C 6.949239 9.127067 5.072453 2.592060 7.887217 24 C 6.147966 8.264321 4.235813 3.507685 7.077259 25 C 5.347274 7.498965 2.855712 4.830669 6.421765 26 C 3.965783 4.203970 4.371480 11.198868 4.539381 27 C 4.309616 4.228287 5.128134 11.337893 4.599401 28 C 5.370656 4.749693 6.487642 12.640724 5.408483 29 C 6.057369 5.220140 7.168247 13.741060 6.091222 30 C 5.817877 5.194973 6.652234 13.635702 6.044545 31 C 4.839892 4.706868 5.319869 12.430525 5.318445 32 H 2.102459 2.152253 6.245958 9.292072 1.081833 33 H 3.229697 2.151612 6.042734 12.032720 3.150474 34 H 3.219059 4.938076 1.821593 8.040304 4.317837 35 H 5.084364 6.087657 3.314621 10.914882 6.122199 36 H 6.802788 8.855815 3.350239 7.720784 8.113957 37 H 6.717780 8.944681 4.065410 5.639247 7.924896 38 H 7.857484 10.089605 5.826695 3.492461 8.879760 39 H 6.414756 8.392433 4.878214 3.487963 7.205606 40 H 4.970432 6.991234 2.507623 5.646924 6.009630 41 H 4.107001 4.301292 4.865332 10.519131 4.400630 42 H 6.993902 5.925043 8.245592 14.734473 6.898143 43 H 6.615144 5.885160 7.419944 14.556084 6.823624 44 H 3.259829 3.983850 4.014944 10.811687 4.134375 45 H 2.515852 4.201001 2.694011 9.054233 3.757871 46 H 5.585969 6.807231 2.982034 9.619640 6.551707 47 H 6.613597 7.813010 3.505656 10.595323 7.672010 48 H 6.036888 6.786954 4.172520 11.297938 6.877249 11 12 13 14 15 11 C 0.000000 12 C 2.518665 0.000000 13 C 3.304192 1.554826 0.000000 14 C 4.729831 2.543750 1.561622 0.000000 15 C 5.787042 3.911576 2.550315 1.532791 0.000000 16 C 5.393376 2.941222 2.493797 1.501139 2.482315 17 C 7.138167 4.711763 4.766858 3.913727 4.697378 18 C 6.554651 4.286058 4.199162 3.660604 4.361973 19 C 10.127465 8.802714 8.807113 8.887348 9.260273 20 C 7.221549 5.236375 5.190155 4.914919 5.488304 21 C 8.200774 6.262344 6.429032 6.127501 6.785902 22 C 9.050360 7.329967 7.485355 7.321481 7.897605 23 C 9.027755 7.519915 7.512550 7.512861 7.933503 24 C 8.146708 6.691910 6.487528 6.568484 6.864473 25 C 7.199120 5.507558 5.241014 5.209209 5.555193 26 C 3.155036 2.503174 1.521414 2.541487 3.005925 27 C 3.522552 3.564953 2.531399 3.632740 3.682602 28 C 4.147965 4.696403 3.806942 4.789950 4.699601 29 C 4.453514 5.046915 4.348192 5.147242 5.151960 30 C 4.161474 4.359958 3.845549 4.443385 4.690186 31 C 3.517279 3.084475 2.557904 3.136540 3.647184 32 H 3.135024 4.454819 5.156498 6.588578 7.542482 33 H 1.080725 2.852214 3.497788 4.787071 5.789092 34 H 4.318551 2.642941 1.918102 2.471811 3.061439 35 H 4.868905 2.746658 2.173712 1.093020 2.160110 36 H 8.062840 5.668411 5.827442 4.952895 5.702084 37 H 8.463044 6.417546 6.725962 6.296138 7.069099 38 H 9.887698 8.187492 8.447274 8.255401 8.882113 39 H 8.386497 7.158291 6.832975 7.044865 7.201263 40 H 6.659244 5.041169 4.532039 4.581605 4.770040 41 H 3.832944 3.812062 2.724183 3.868788 3.820692 42 H 5.277841 6.091893 5.432602 6.201852 6.124822 43 H 4.826518 5.039011 4.695104 5.120417 5.410097 44 H 2.748883 1.090401 2.192768 2.810448 4.224028 45 H 3.316462 1.091118 2.183899 2.751886 4.186779 46 H 5.948448 4.204459 2.764304 2.165340 1.092368 47 H 6.754937 4.710081 3.504749 2.172284 1.092783 48 H 5.746134 4.233204 2.815283 2.171941 1.093260 16 17 18 19 20 16 C 0.000000 17 C 2.432575 0.000000 18 C 2.225386 1.371634 0.000000 19 C 7.722664 6.609100 5.692043 0.000000 20 C 3.587827 2.535232 1.466658 4.225506 0.000000 21 C 4.715097 3.032563 2.501149 3.716461 1.403367 22 C 5.969203 4.409956 3.771558 2.451106 2.423721 23 C 6.310870 5.204944 4.263287 1.428769 2.796739 24 C 5.527793 4.941807 3.759183 2.451493 2.424478 25 C 4.144505 3.759644 2.481352 3.716999 1.403316 26 C 3.847641 6.211395 5.694653 10.152743 6.672598 27 C 4.857750 7.199505 6.487743 10.360415 7.268490 28 C 6.123886 8.506661 7.851213 11.688048 8.655142 29 C 6.580797 8.978510 8.507448 12.748830 9.463022 30 C 5.877328 8.213128 7.925127 12.589484 9.020405 31 C 4.525928 6.839613 6.565287 11.360107 7.689541 32 H 6.723199 7.860044 6.928478 8.560409 6.952679 33 H 5.662894 7.555262 7.105017 11.055577 7.924776 34 H 2.384006 4.090841 3.059565 6.977544 3.655120 35 H 2.122292 4.270922 4.327482 9.772498 5.687800 36 H 3.492704 1.081132 2.214922 6.608721 2.940412 37 H 4.823496 2.748261 2.728720 4.584321 2.163444 38 H 6.860531 5.078313 4.648640 2.672501 3.408977 39 H 6.170740 5.881424 4.630622 2.673819 3.409860 40 H 3.761131 4.024903 2.679690 4.593938 2.152875 41 H 4.867957 7.084003 6.199146 9.584377 6.792217 42 H 7.649938 10.051848 9.588390 13.760535 10.535651 43 H 6.528819 8.784830 8.636083 13.492019 9.806287 44 H 3.355158 5.069257 4.917271 9.724656 6.009860 45 H 2.545850 3.845834 3.434282 7.966843 4.348009 46 H 2.753623 4.800888 4.186724 8.557856 5.079468 47 H 2.708766 4.545085 4.450285 9.485953 5.637862 48 H 3.436177 5.732014 5.409872 10.216801 6.522544 21 22 23 24 25 21 C 0.000000 22 C 1.385548 0.000000 23 C 2.411362 1.403473 0.000000 24 C 2.794046 2.431933 1.402328 0.000000 25 C 2.419553 2.793403 2.410726 1.386248 0.000000 26 C 7.936284 8.960908 8.903212 7.800736 6.606559 27 C 8.588767 9.474645 9.213703 7.998312 6.936383 28 C 9.975819 10.857798 10.570208 9.334902 8.302742 29 C 10.747126 11.729256 11.568725 10.388833 9.274599 30 C 10.241076 11.326840 11.331379 10.245067 9.037423 31 C 8.886996 10.000970 10.069591 9.034389 7.789949 32 H 7.707143 8.106237 7.799114 7.045956 6.592689 33 H 8.935843 9.872272 9.905249 9.003340 7.972797 34 H 4.982736 5.873862 5.721473 4.613421 3.417734 35 H 6.789214 8.054597 8.375341 7.517970 6.146143 36 H 2.939221 4.259965 5.276514 5.287703 4.288256 37 H 1.085523 2.135567 3.391394 3.879316 3.407369 38 H 2.149546 1.085225 2.160054 3.413780 3.878581 39 H 3.879424 3.414212 2.159268 1.085400 2.150457 40 H 3.400646 3.878107 3.396256 2.145327 1.084747 41 H 8.130283 8.900838 8.507863 7.239527 6.279685 42 H 11.825229 12.793859 12.603053 11.403694 10.314294 43 H 10.980617 12.118485 12.205857 11.165478 9.925226 44 H 6.955127 8.101294 8.414050 7.654667 6.433551 45 H 5.269446 6.361024 6.662982 5.963484 4.786287 46 H 6.441736 7.425405 7.293500 6.130488 4.900684 47 H 6.848836 8.003698 8.142918 7.164216 5.849370 48 H 7.835847 8.931429 8.914548 7.792540 6.514353 26 27 28 29 30 26 C 0.000000 27 C 1.395250 0.000000 28 C 2.410632 1.387851 0.000000 29 C 2.827413 2.431115 1.388258 0.000000 30 C 2.445306 2.788994 2.386326 1.391545 0.000000 31 C 1.396524 2.382542 2.727862 2.397300 1.386559 32 H 5.510509 5.427180 6.202445 6.976894 7.041680 33 H 2.976552 3.445198 3.805336 3.786053 3.351972 34 H 3.195464 3.619500 5.006884 5.884341 5.635597 35 H 2.778993 4.060418 5.027953 5.087811 4.134157 36 H 7.267956 8.276252 9.579677 10.023663 9.215130 37 H 8.246971 9.042538 10.417190 11.074096 10.442425 38 H 9.937995 10.495658 11.879182 12.721064 12.273964 39 H 8.022045 8.031347 9.310578 10.457405 10.457575 40 H 5.794451 6.010158 7.355853 8.376071 8.228541 41 H 2.147072 1.082927 2.149551 3.407326 3.871828 42 H 3.911973 3.407764 2.149575 1.084775 2.165541 43 H 3.413209 3.873364 3.384559 2.165520 1.084903 44 H 2.739862 3.984058 4.914154 4.959779 4.024397 45 H 3.454928 4.471150 5.688829 6.107791 5.409414 46 H 3.324783 3.668060 4.775222 5.492464 5.269171 47 H 4.016690 4.744745 5.684580 6.023376 5.467487 48 H 2.672725 3.207158 3.974340 4.302630 3.914125 31 32 33 34 35 31 C 0.000000 32 H 6.357164 0.000000 33 H 2.911537 4.166816 0.000000 34 H 4.429945 4.948791 4.888341 0.000000 35 H 2.854134 7.102114 4.722236 3.474749 0.000000 36 H 7.842544 8.662050 8.488828 5.129709 5.219438 37 H 9.063774 8.193386 9.133498 5.514658 6.805354 38 H 10.933648 8.858087 10.715182 6.898041 8.926638 39 H 9.327050 7.079637 9.265796 4.918168 8.055481 40 H 7.038971 6.251920 7.388209 2.646772 5.600424 41 H 3.370711 5.080125 4.037258 3.184411 4.535613 42 H 3.392085 7.733791 4.550004 6.940143 6.098308 43 H 2.137570 7.839950 3.883912 6.555163 4.608322 44 H 2.789015 5.170687 2.714092 3.623367 2.567289 45 H 4.092133 4.606498 3.805348 2.529087 3.052184 46 H 4.270551 7.288715 6.108353 2.632511 3.064427 47 H 4.463345 8.516580 6.724046 3.869515 2.519277 48 H 3.104314 7.765895 5.585098 3.735269 2.485441 36 37 38 39 40 36 H 0.000000 37 H 2.326269 0.000000 38 H 4.726639 2.463052 0.000000 39 H 6.301501 4.964656 4.308297 0.000000 40 H 4.754178 4.302479 4.963303 2.478683 0.000000 41 H 8.158983 8.695702 9.943695 7.170326 5.308988 42 H 11.093976 12.158552 13.789856 11.429229 9.396602 43 H 9.739708 11.098654 13.034345 11.429725 9.157281 44 H 5.959719 6.966474 8.903930 8.177567 6.010282 45 H 4.747818 5.372903 7.176499 6.547788 4.500798 46 H 5.815137 6.881554 8.455102 6.354016 4.010255 47 H 5.443403 7.041235 8.941768 7.573911 5.170700 48 H 6.736968 8.124507 9.927354 8.049722 5.662725 41 42 43 44 45 41 H 0.000000 42 H 4.292944 0.000000 43 H 4.956262 2.524278 0.000000 44 H 4.474541 5.956550 4.498738 0.000000 45 H 4.548453 7.163091 6.059906 1.772251 0.000000 46 H 3.493143 6.457590 6.110799 4.753055 4.397571 47 H 4.898069 6.949287 6.058458 4.912299 4.842567 48 H 3.552145 5.208932 4.619717 4.418139 4.745695 46 47 48 46 H 0.000000 47 H 1.776611 0.000000 48 H 1.774180 1.773412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324892 0.0748660 0.0666737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3141.2299148985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3141.1752129107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.047887 -0.017253 0.022201 Rot= 0.999999 0.000674 0.000527 -0.000909 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= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2385 72. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2244 852. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26328895 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 0.001136154 -0.000539795 -0.000565029 2 9 0.000122488 -0.000664826 -0.000103337 3 9 0.000920252 -0.000298434 -0.000478669 4 8 0.003555358 0.003071115 -0.004552743 5 7 0.002822908 0.000676884 0.001020679 6 7 -0.000458882 -0.001282686 0.001247042 7 7 0.000758725 0.001365232 -0.000697632 8 7 -0.001655771 -0.001549529 0.001912277 9 7 -0.000128914 -0.000197474 0.000206798 10 6 -0.002552035 -0.000014006 -0.001446380 11 6 -0.000039843 -0.000356629 0.000582956 12 6 -0.000364805 -0.000041733 -0.000492350 13 6 0.000006559 0.000133601 0.000066347 14 6 0.000418829 0.000019777 -0.000683370 15 6 -0.000282551 -0.000029412 -0.000131837 16 6 -0.003125058 0.001300168 0.000196894 17 6 0.000508615 0.000030923 -0.000268683 18 6 0.000214331 -0.000315790 0.001012927 19 6 0.000443103 0.000330665 -0.000332895 20 6 0.000174109 -0.000088269 -0.000027655 21 6 -0.000134061 0.000098837 -0.000306353 22 6 0.000421354 -0.000215288 0.000049761 23 6 -0.000576570 0.000013686 0.000147364 24 6 0.000367368 -0.000201260 0.000216876 25 6 -0.000447035 0.000296608 0.000101179 26 6 -0.000092432 -0.000568275 0.000234963 27 6 -0.000103154 -0.000191377 0.000181327 28 6 -0.001440293 0.000502384 0.000943114 29 6 0.000531427 -0.000138373 -0.000303923 30 6 -0.000096748 -0.000043498 0.000149066 31 6 -0.000661873 -0.000080609 0.000261229 32 1 -0.000232756 -0.000064932 -0.000084582 33 1 0.000364914 0.000204794 -0.000007238 34 1 -0.000587038 -0.001572786 0.002352365 35 1 -0.000147736 0.000241302 -0.000197073 36 1 0.000000729 0.000060867 -0.000112575 37 1 0.000018186 -0.000064501 -0.000019356 38 1 -0.000001725 -0.000001438 -0.000088158 39 1 -0.000102340 0.000027589 0.000042190 40 1 0.000096605 -0.000220055 0.000100989 41 1 0.000036541 -0.000101602 0.000077702 42 1 -0.000125342 0.000036169 0.000042427 43 1 0.000035109 0.000007042 -0.000041770 44 1 0.000380695 0.000371738 -0.000024175 45 1 0.000207590 0.000119342 -0.000230436 46 1 -0.000058343 0.000010331 -0.000011076 47 1 -0.000087567 -0.000110927 -0.000025088 48 1 -0.000039075 0.000034451 0.000085910 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552743 RMS 0.000873378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004609143 RMS 0.000828502 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= -1.40D-04 DEPred=-4.55D-04 R= 3.08D-01 Trust test= 3.08D-01 RLast= 2.37D-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 0.01289 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 0.06684 0.07391 0.09371 0.12587 Eigenvalues --- 0.15296 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 0.16325 Eigenvalues --- 0.17198 0.17398 0.19291 0.21974 0.22087 Eigenvalues --- 0.22379 0.22838 0.23351 0.23497 0.23635 Eigenvalues --- 0.23812 0.24156 0.24510 0.24672 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26089 0.27221 0.29160 0.29832 Eigenvalues --- 0.30747 0.31379 0.33094 0.34257 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 --- 0.37476 0.39187 0.40999 0.41564 0.42326 Eigenvalues --- 0.42953 0.43025 0.44490 0.45334 0.45614 Eigenvalues --- 0.46554 0.46663 0.46850 0.46947 0.47495 Eigenvalues --- 0.47743 0.47868 0.48039 0.49170 0.51614 Eigenvalues --- 0.52294 0.53453 0.54297 0.56145 0.59018 Eigenvalues --- 0.61849 0.64130 1.25949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.95494421D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94888 0.05112 Iteration 1 RMS(Cart)= 0.07821266 RMS(Int)= 0.00093431 Iteration 2 RMS(Cart)= 0.00176671 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28450 -0.00106 0.00009 -0.00307 -0.00297 3.28153 R2 3.24099 0.00008 0.00014 -0.00186 -0.00172 3.23928 R3 2.56274 -0.00033 0.00018 -0.00262 -0.00245 2.56029 R4 2.54109 0.00108 -0.00032 0.00525 0.00492 2.54601 R5 2.65242 0.00103 -0.00028 0.00490 0.00462 2.65704 R6 1.84529 0.00287 -0.00016 0.00515 0.00499 1.85028 R7 2.55143 -0.00120 -0.00014 0.00060 0.00045 2.55189 R8 2.54205 0.00029 0.00028 -0.00334 -0.00305 2.53900 R9 2.72380 0.00083 -0.00031 0.00521 0.00490 2.72870 R10 2.49698 -0.00000 -0.00003 0.00040 0.00037 2.49735 R11 2.56683 -0.00001 -0.00004 0.00052 0.00047 2.56730 R12 2.49791 -0.00080 -0.00039 0.00438 0.00398 2.50190 R13 2.46263 0.00151 -0.00007 0.00229 0.00222 2.46485 R14 2.60058 0.00035 -0.00005 0.00109 0.00104 2.60162 R15 2.19833 0.00011 -0.00007 0.00094 0.00087 2.19919 R16 2.04437 -0.00025 -0.00007 0.00050 0.00043 2.04480 R17 2.04227 -0.00014 0.00002 -0.00052 -0.00049 2.04178 R18 2.93820 0.00065 0.00001 0.00126 0.00126 2.93946 R19 2.06056 -0.00006 0.00010 -0.00143 -0.00133 2.05923 R20 2.06191 -0.00028 0.00005 -0.00114 -0.00109 2.06082 R21 2.95104 0.00321 0.00019 0.00437 0.00456 2.95560 R22 2.87506 -0.00150 -0.00013 -0.00119 -0.00132 2.87374 R23 2.89656 0.00012 0.00001 0.00017 0.00017 2.89673 R24 2.83674 0.00275 0.00003 0.00443 0.00446 2.84120 R25 2.06551 0.00030 0.00008 -0.00058 -0.00050 2.06501 R26 2.06428 -0.00006 -0.00003 0.00034 0.00031 2.06459 R27 2.06506 0.00013 0.00006 -0.00051 -0.00046 2.06460 R28 2.06596 -0.00007 -0.00001 0.00000 -0.00001 2.06595 R29 2.59201 -0.00074 -0.00003 -0.00057 -0.00060 2.59141 R30 2.04304 -0.00011 -0.00003 0.00025 0.00022 2.04326 R31 2.77158 0.00023 0.00002 0.00004 0.00007 2.77165 R32 2.69998 0.00009 0.00013 -0.00152 -0.00139 2.69859 R33 2.65198 -0.00015 -0.00013 0.00154 0.00141 2.65339 R34 2.65188 -0.00014 -0.00015 0.00181 0.00166 2.65354 R35 2.61831 0.00025 0.00002 0.00006 0.00008 2.61839 R36 2.05134 -0.00005 0.00004 -0.00059 -0.00055 2.05080 R37 2.65218 -0.00036 -0.00013 0.00125 0.00112 2.65330 R38 2.05078 -0.00009 0.00001 -0.00024 -0.00024 2.05054 R39 2.65002 -0.00020 -0.00011 0.00114 0.00103 2.65105 R40 2.61963 0.00028 0.00003 -0.00011 -0.00007 2.61956 R41 2.05111 -0.00011 -0.00001 -0.00009 -0.00010 2.05101 R42 2.04987 -0.00009 0.00000 -0.00018 -0.00018 2.04970 R43 2.63664 -0.00059 -0.00008 0.00026 0.00018 2.63682 R44 2.63905 -0.00032 -0.00002 -0.00018 -0.00020 2.63885 R45 2.62266 -0.00027 0.00001 -0.00048 -0.00047 2.62219 R46 2.04644 0.00012 0.00001 0.00011 0.00011 2.04655 R47 2.62343 -0.00008 0.00001 -0.00026 -0.00025 2.62318 R48 2.62964 0.00025 0.00002 0.00008 0.00010 2.62974 R49 2.04993 -0.00005 -0.00001 0.00006 0.00005 2.04998 R50 2.62022 -0.00002 -0.00003 0.00043 0.00040 2.62062 R51 2.05017 -0.00000 0.00001 -0.00019 -0.00018 2.04999 A1 1.56326 0.00104 -0.00003 0.00260 0.00257 1.56583 A2 1.85002 0.00027 0.00053 -0.00591 -0.00538 1.84464 A3 1.91239 0.00097 0.00016 0.00014 0.00030 1.91269 A4 2.10837 -0.00048 -0.00040 0.00427 0.00387 2.11224 A5 2.25684 -0.00048 0.00022 -0.00373 -0.00352 2.25332 A6 1.79153 -0.00180 -0.00046 0.00156 0.00110 1.79263 A7 1.78886 -0.00158 -0.00029 -0.00006 -0.00034 1.78852 A8 1.95978 0.00140 0.00019 0.00099 0.00119 1.96096 A9 2.00505 0.00204 0.00052 -0.00160 -0.00108 2.00397 A10 2.12477 -0.00109 -0.00025 0.00051 0.00025 2.12503 A11 2.15333 -0.00096 -0.00026 0.00108 0.00082 2.15415 A12 1.92689 0.00036 0.00007 -0.00002 0.00004 1.92693 A13 2.14199 0.00022 0.00008 -0.00007 0.00000 2.14200 A14 2.21428 -0.00059 -0.00015 0.00005 -0.00010 2.21417 A15 1.93791 0.00139 0.00016 0.00152 0.00168 1.93959 A16 1.90893 -0.00069 0.00020 -0.00387 -0.00368 1.90526 A17 1.86562 -0.00059 -0.00037 0.00155 0.00118 1.86680 A18 1.93310 0.00009 -0.00013 0.00405 0.00392 1.93702 A19 1.92015 -0.00049 -0.00004 -0.00155 -0.00159 1.91856 A20 1.89649 0.00025 0.00018 -0.00191 -0.00173 1.89476 A21 1.91852 -0.00098 0.00015 -0.00098 -0.00084 1.91767 A22 1.91991 0.00311 0.00046 0.01140 0.01187 1.93177 A23 1.87648 -0.00119 -0.00040 -0.00260 -0.00298 1.87350 A24 1.90972 -0.00025 0.00026 -0.00185 -0.00161 1.90811 A25 1.90094 0.00158 -0.00010 0.00099 0.00087 1.90180 A26 1.93797 -0.00231 -0.00039 -0.00703 -0.00741 1.93056 A27 1.93740 -0.00118 -0.00006 0.00249 0.00235 1.93975 A28 1.90253 0.00461 0.00064 0.01508 0.01569 1.91822 A29 1.89630 -0.00145 -0.00031 -0.00669 -0.00697 1.88933 A30 1.91642 -0.00163 -0.00005 0.00153 0.00138 1.91780 A31 1.91222 0.00099 -0.00003 -0.00499 -0.00503 1.90720 A32 1.89843 -0.00132 -0.00019 -0.00763 -0.00780 1.89063 A33 1.92007 0.00003 -0.00019 0.00260 0.00241 1.92248 A34 1.92922 0.00009 0.00022 -0.00258 -0.00236 1.92687 A35 1.92825 -0.00011 -0.00006 0.00036 0.00029 1.92855 A36 1.89870 -0.00005 0.00007 -0.00094 -0.00087 1.89783 A37 1.89428 0.00004 -0.00013 0.00176 0.00164 1.89591 A38 1.89255 -0.00001 0.00008 -0.00120 -0.00112 1.89143 A39 1.98295 -0.00171 -0.00010 -0.00232 -0.00246 1.98049 A40 2.15168 -0.00152 -0.00024 -0.00041 -0.00070 2.15098 A41 2.14846 0.00323 0.00034 0.00296 0.00325 2.15171 A42 1.92597 0.00016 0.00005 -0.00061 -0.00057 1.92540 A43 2.11013 -0.00015 0.00010 -0.00154 -0.00144 2.10869 A44 2.24680 -0.00001 -0.00015 0.00212 0.00198 2.24877 A45 1.99273 -0.00089 -0.00012 -0.00062 -0.00074 1.99198 A46 2.08204 0.00075 0.00006 0.00098 0.00104 2.08308 A47 2.20837 0.00014 0.00006 -0.00035 -0.00029 2.20808 A48 2.11612 -0.00025 0.00007 -0.00144 -0.00137 2.11475 A49 2.08839 0.00046 0.00004 0.00050 0.00054 2.08893 A50 2.07867 -0.00021 -0.00011 0.00094 0.00083 2.07951 A51 2.10655 0.00011 0.00007 -0.00060 -0.00053 2.10602 A52 2.09792 -0.00005 -0.00015 0.00179 0.00165 2.09957 A53 2.07853 -0.00006 0.00008 -0.00116 -0.00108 2.07745 A54 2.08865 0.00004 0.00012 -0.00150 -0.00138 2.08727 A55 2.10188 -0.00003 0.00015 -0.00201 -0.00186 2.10002 A56 2.09261 -0.00001 -0.00027 0.00352 0.00325 2.09586 A57 2.09197 0.00015 0.00009 -0.00079 -0.00070 2.09126 A58 2.09391 -0.00011 0.00017 -0.00244 -0.00227 2.09164 A59 2.09730 -0.00004 -0.00026 0.00323 0.00297 2.10028 A60 2.08829 -0.00000 0.00020 -0.00256 -0.00236 2.08593 A61 2.09278 0.00000 -0.00026 0.00341 0.00314 2.09592 A62 2.10211 0.00000 0.00007 -0.00085 -0.00078 2.10132 A63 2.10684 0.00010 -0.00002 0.00051 0.00049 2.10733 A64 2.08179 0.00015 -0.00014 0.00243 0.00229 2.08408 A65 2.09453 -0.00025 0.00016 -0.00296 -0.00279 2.09173 A66 2.10088 -0.00005 -0.00016 0.00205 0.00188 2.10276 A67 2.13655 -0.00049 0.00003 -0.00130 -0.00129 2.13526 A68 2.04500 0.00054 0.00012 -0.00037 -0.00026 2.04474 A69 2.09496 -0.00033 -0.00001 -0.00080 -0.00081 2.09415 A70 2.08658 0.00011 -0.00011 0.00168 0.00158 2.08816 A71 2.10162 0.00022 0.00012 -0.00087 -0.00075 2.10087 A72 2.07196 -0.00023 0.00012 -0.00213 -0.00201 2.06995 A73 2.07734 -0.00003 -0.00003 0.00030 0.00027 2.07761 A74 2.13388 0.00025 -0.00009 0.00184 0.00174 2.13562 A75 2.06449 -0.00013 0.00009 -0.00130 -0.00122 2.06327 A76 2.09851 0.00020 -0.00018 0.00289 0.00271 2.10122 A77 2.12019 -0.00007 0.00009 -0.00158 -0.00149 2.11869 A78 2.08206 -0.00012 -0.00002 0.00003 0.00001 2.08208 A79 2.11997 0.00000 0.00011 -0.00149 -0.00138 2.11859 A80 2.08115 0.00012 -0.00009 0.00146 0.00137 2.08252 A81 2.08337 -0.00030 0.00010 -0.00191 -0.00182 2.08156 A82 2.05377 0.00051 -0.00001 0.00136 0.00134 2.05511 A83 2.14597 -0.00021 -0.00008 0.00060 0.00052 2.14649 A84 3.14626 -0.00043 -0.00033 -0.00973 -0.01007 3.13619 A85 3.13648 0.00038 0.00042 0.00698 0.00740 3.14388 D1 -0.00386 0.00030 0.00016 0.00970 0.00985 0.00599 D2 -3.13102 -0.00034 -0.00050 -0.00783 -0.00829 -3.13931 D3 0.01020 -0.00021 -0.00009 -0.00701 -0.00710 0.00310 D4 -3.10752 -0.00009 0.00015 -0.00588 -0.00574 -3.11327 D5 1.24284 0.00031 -0.00274 0.04694 0.04421 1.28705 D6 -0.86114 -0.00073 -0.00346 0.04261 0.03915 -0.82199 D7 -2.97350 0.00097 -0.00301 0.04606 0.04305 -2.93045 D8 0.01006 -0.00000 0.00012 -0.00216 -0.00205 0.00801 D9 3.04844 0.00009 -0.00002 0.00385 0.00385 3.05229 D10 -0.01097 -0.00009 -0.00021 0.00175 0.00154 -0.00943 D11 3.13793 0.00006 -0.00044 0.00775 0.00731 -3.13794 D12 -3.03794 -0.00020 -0.00001 -0.00557 -0.00558 -3.04352 D13 0.11096 -0.00006 -0.00024 0.00042 0.00020 0.11116 D14 -1.57891 0.00029 -0.00043 0.01183 0.01140 -1.56751 D15 2.56572 -0.00027 -0.00051 0.00835 0.00785 2.57357 D16 0.51552 0.00012 -0.00061 0.01178 0.01117 0.52669 D17 1.43689 0.00050 -0.00061 0.01956 0.01895 1.45584 D18 -0.70166 -0.00006 -0.00069 0.01609 0.01540 -0.68626 D19 -2.75186 0.00033 -0.00079 0.01951 0.01872 -2.73313 D20 -0.00625 0.00007 0.00001 0.00198 0.00199 -0.00426 D21 3.12786 0.00001 -0.00000 0.00036 0.00035 3.12821 D22 -0.00003 -0.00011 -0.00013 -0.00098 -0.00111 -0.00114 D23 -3.13400 -0.00005 -0.00012 0.00068 0.00056 -3.13343 D24 0.00658 0.00011 0.00020 -0.00049 -0.00029 0.00629 D25 3.14048 -0.00004 0.00043 -0.00680 -0.00636 3.13412 D26 -0.00369 -0.00029 -0.00018 -0.00955 -0.00971 -0.01340 D27 3.12350 0.00031 0.00047 0.00791 0.00840 3.13190 D28 0.01198 0.00011 0.00010 0.00400 0.00411 0.01609 D29 -3.13975 0.00011 -0.00004 0.00523 0.00519 -3.13456 D30 0.94924 -0.00161 -0.00347 0.00772 0.00425 0.95349 D31 3.05936 0.00147 -0.00264 0.02001 0.01737 3.07673 D32 -1.10247 -0.00054 -0.00302 0.01086 0.00784 -1.09463 D33 3.07373 -0.00147 -0.00320 0.00662 0.00343 3.07716 D34 -1.09933 0.00160 -0.00237 0.01892 0.01655 -1.08278 D35 1.02203 -0.00040 -0.00274 0.00976 0.00702 1.02904 D36 -1.11245 -0.00142 -0.00309 0.00584 0.00275 -1.10970 D37 0.99767 0.00165 -0.00226 0.01813 0.01587 1.01354 D38 3.11903 -0.00035 -0.00263 0.00897 0.00634 3.12536 D39 -1.04419 0.00061 0.00121 0.04393 0.04513 -0.99905 D40 1.06888 0.00086 0.00153 0.05730 0.05888 1.12775 D41 3.13519 0.00106 0.00148 0.05288 0.05437 -3.09363 D42 3.12972 0.00003 0.00056 0.03916 0.03970 -3.11376 D43 -1.04040 0.00027 0.00088 0.05253 0.05344 -0.98695 D44 1.02591 0.00047 0.00083 0.04811 0.04893 1.07484 D45 1.03086 -0.00032 0.00076 0.04359 0.04431 1.07517 D46 -3.13926 -0.00007 0.00108 0.05695 0.05805 -3.08121 D47 -1.07295 0.00013 0.00103 0.05253 0.05354 -1.01941 D48 -0.02628 0.00055 -0.00117 -0.02177 -0.02293 -0.04921 D49 -3.12512 0.00032 -0.00096 -0.03267 -0.03363 3.12444 D50 2.05187 -0.00042 -0.00127 -0.02388 -0.02515 2.02671 D51 -1.04697 -0.00065 -0.00106 -0.03478 -0.03585 -1.08282 D52 -2.12725 -0.00114 -0.00125 -0.02993 -0.03118 -2.15844 D53 1.05710 -0.00138 -0.00105 -0.04083 -0.04188 1.01522 D54 0.99861 0.00194 -0.00003 0.01502 0.01499 1.01359 D55 3.09583 0.00196 0.00008 0.01387 0.01394 3.10978 D56 -1.09250 0.00193 0.00029 0.01094 0.01122 -1.08129 D57 -1.10627 -0.00199 -0.00075 -0.00645 -0.00720 -1.11347 D58 0.99096 -0.00197 -0.00065 -0.00760 -0.00824 0.98272 D59 3.08581 -0.00199 -0.00044 -0.01053 -0.01097 3.07484 D60 3.09297 0.00002 -0.00047 0.00503 0.00457 3.09753 D61 -1.09299 0.00004 -0.00037 0.00389 0.00352 -1.08947 D62 1.00186 0.00002 -0.00016 0.00096 0.00080 1.00265 D63 2.36579 -0.00008 -0.00136 0.00293 0.00154 2.36733 D64 -0.76002 -0.00074 -0.00207 -0.01620 -0.01831 -0.77833 D65 -1.79156 0.00037 -0.00106 0.01657 0.01554 -1.77602 D66 1.36582 -0.00028 -0.00177 -0.00255 -0.00431 1.36151 D67 0.30082 -0.00021 -0.00124 0.00674 0.00552 0.30634 D68 -2.82499 -0.00086 -0.00195 -0.01239 -0.01433 -2.83932 D69 -0.01462 0.00012 0.00002 0.00336 0.00337 -0.01125 D70 3.13797 0.00013 0.00017 0.00202 0.00219 3.14016 D71 3.10072 -0.00002 -0.00024 0.00205 0.00181 3.10252 D72 -0.02987 -0.00002 -0.00009 0.00072 0.00063 -0.02925 D73 2.85003 -0.00005 -0.00006 -0.00132 -0.00138 2.84864 D74 -0.28903 -0.00006 -0.00017 -0.00057 -0.00074 -0.28977 D75 -0.30308 -0.00006 -0.00022 0.00007 -0.00016 -0.30323 D76 2.84105 -0.00008 -0.00033 0.00082 0.00049 2.84154 D77 3.13169 0.00003 -0.00016 0.00280 0.00264 3.13433 D78 -0.03005 0.00002 -0.00035 0.00507 0.00473 -0.02533 D79 -0.01242 0.00005 -0.00006 0.00206 0.00200 -0.01042 D80 3.10902 0.00004 -0.00025 0.00433 0.00408 3.11310 D81 -3.13528 -0.00003 0.00017 -0.00280 -0.00263 -3.13792 D82 -0.00169 -0.00008 0.00025 -0.00504 -0.00480 -0.00649 D83 0.00879 -0.00004 0.00007 -0.00207 -0.00200 0.00679 D84 -3.14080 -0.00009 0.00015 -0.00431 -0.00416 3.13822 D85 0.00737 -0.00001 -0.00002 -0.00010 -0.00012 0.00725 D86 3.13885 -0.00002 -0.00008 0.00043 0.00035 3.13920 D87 -3.11430 -0.00001 0.00017 -0.00238 -0.00221 -3.11651 D88 0.01718 -0.00001 0.00012 -0.00185 -0.00174 0.01545 D89 3.13969 -0.00004 0.00008 -0.00197 -0.00189 3.13780 D90 0.00143 -0.00003 0.00008 -0.00189 -0.00180 -0.00038 D91 0.00816 -0.00003 0.00013 -0.00246 -0.00233 0.00582 D92 -3.13011 -0.00002 0.00014 -0.00238 -0.00224 -3.13236 D93 3.13992 0.00004 -0.00006 0.00196 0.00190 -3.14137 D94 0.00218 0.00004 -0.00015 0.00314 0.00299 0.00517 D95 -0.00500 0.00004 -0.00007 0.00188 0.00181 -0.00320 D96 3.14045 0.00004 -0.00016 0.00306 0.00290 -3.13984 D97 -0.00018 0.00000 -0.00000 0.00011 0.00011 -0.00007 D98 -3.13371 0.00005 -0.00008 0.00235 0.00226 -3.13145 D99 3.13754 0.00000 0.00009 -0.00107 -0.00098 3.13655 D100 0.00400 0.00005 0.00001 0.00117 0.00117 0.00517 D101 -3.10163 0.00001 0.00019 -0.00360 -0.00342 -3.10505 D102 0.03302 -0.00008 -0.00021 -0.00088 -0.00110 0.03192 D103 -0.00061 0.00021 -0.00001 0.00671 0.00671 0.00610 D104 3.13404 0.00012 -0.00041 0.00944 0.00903 -3.14012 D105 -0.02948 -0.00021 -0.00028 -0.00021 -0.00049 -0.02997 D106 3.09878 0.00005 -0.00019 0.00496 0.00476 3.10354 D107 -3.12961 -0.00043 -0.00008 -0.01083 -0.01090 -3.14051 D108 -0.00135 -0.00017 0.00001 -0.00566 -0.00565 -0.00700 D109 3.14023 -0.00009 0.00006 -0.00337 -0.00331 3.13692 D110 0.00218 -0.00011 0.00000 -0.00341 -0.00341 -0.00123 D111 0.00564 0.00000 0.00047 -0.00613 -0.00566 -0.00002 D112 -3.13241 -0.00002 0.00041 -0.00616 -0.00576 -3.13817 D113 -3.13979 -0.00007 -0.00006 -0.00141 -0.00148 -3.14127 D114 0.00052 0.00002 -0.00010 0.00182 0.00172 0.00224 D115 -0.00175 -0.00005 -0.00001 -0.00138 -0.00138 -0.00313 D116 3.13856 0.00005 -0.00004 0.00185 0.00182 3.14037 D117 -0.00021 0.00009 0.00001 0.00255 0.00256 0.00235 D118 3.14067 0.00014 0.00004 0.00339 0.00343 -3.13908 D119 -3.14050 -0.00000 0.00005 -0.00073 -0.00067 -3.14117 D120 0.00038 0.00004 0.00008 0.00011 0.00020 0.00058 D121 3.13025 0.00027 0.00007 0.00609 0.00616 3.13641 D122 0.00178 0.00001 -0.00002 0.00103 0.00101 0.00279 D123 -0.01064 0.00023 0.00004 0.00527 0.00531 -0.00533 D124 -3.13912 -0.00003 -0.00005 0.00021 0.00016 -3.13896 Item Value Threshold Converged? Maximum Force 0.004609 0.000002 NO RMS Force 0.000829 0.000001 NO Maximum Displacement 0.294648 0.000006 NO RMS Displacement 0.078026 0.000004 NO Predicted change in Energy=-4.145303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003438 7.918700 6.650797 2 9 0 -2.034996 10.774547 2.893044 3 9 0 2.401314 9.618101 -0.013715 4 8 0 1.076104 8.334768 4.419918 5 7 0 1.139135 11.082822 5.104079 6 7 0 2.185837 10.774239 5.899549 7 7 0 2.754571 12.410025 4.450370 8 7 0 -0.521201 7.347194 6.468904 9 7 0 3.783555 4.389637 12.009908 10 6 0 3.127961 11.596760 5.472554 11 6 0 1.496774 12.051633 4.244600 12 6 0 -0.089814 10.327142 5.164681 13 6 0 -0.059490 9.127028 4.175555 14 6 0 -1.366884 8.285073 4.343009 15 6 0 -1.362565 7.066480 3.413096 16 6 0 -1.508232 7.837713 5.771435 17 6 0 -2.220492 7.259684 8.025936 18 6 0 -0.897699 7.022785 7.752790 19 6 0 2.991124 4.838454 11.285366 20 6 0 0.097644 6.465714 8.674827 21 6 0 -0.127083 6.444790 10.060682 22 6 0 0.816687 5.908199 10.921631 23 6 0 2.013056 5.388424 10.402082 24 6 0 2.254089 5.410391 9.020244 25 6 0 1.300114 5.946090 8.169046 26 6 0 0.056216 9.659511 2.755816 27 6 0 1.183684 9.377229 1.983730 28 6 0 1.298387 9.904220 0.705230 29 6 0 0.321243 10.716061 0.145772 30 6 0 -0.810658 11.000887 0.903545 31 6 0 -0.922945 10.472168 2.180643 32 1 0 4.113325 11.615002 5.919296 33 1 0 0.817378 12.462366 3.511714 34 1 0 0.887728 7.850855 5.249997 35 1 0 -2.218938 8.923511 4.097016 36 1 0 -2.770690 7.063982 8.935924 37 1 0 -1.038155 6.865341 10.473982 38 1 0 0.638216 5.896913 11.991895 39 1 0 3.179585 5.006014 8.622857 40 1 0 1.476783 5.957235 7.098935 41 1 0 1.967499 8.749790 2.389704 42 1 0 0.444433 11.111876 -0.856700 43 1 0 -1.606891 11.627596 0.516167 44 1 0 -0.927932 10.989370 4.949145 45 1 0 -0.189256 9.963065 6.187831 46 1 0 -0.490580 6.440606 3.616929 47 1 0 -2.265507 6.469900 3.562881 48 1 0 -1.328350 7.383124 2.367259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818137 0.000000 3 F 8.747287 5.428394 0.000000 4 O 4.668255 4.238255 4.802106 0.000000 5 N 5.437363 3.880569 5.470861 2.832640 0.000000 6 N 5.970515 5.182133 6.029077 3.061345 1.350400 7 N 7.626831 5.295282 5.277090 4.407482 2.190534 8 N 2.553665 5.179295 7.464748 2.779394 4.309800 9 N 9.340109 12.559451 13.183889 8.972307 9.974074 10 C 7.246409 5.829754 5.877265 3.994840 2.086944 11 C 6.566798 3.991372 4.987335 3.744701 1.343580 12 C 4.061815 3.023944 5.790012 2.425612 1.443967 13 C 4.031589 2.874330 4.883307 1.406046 2.474669 14 C 2.852792 2.957406 5.912471 2.444703 3.832330 15 C 3.728465 3.804258 5.693908 2.927346 5.024831 16 C 1.736513 4.145793 7.205712 2.958455 4.240830 17 C 1.714152 6.223765 9.568657 5.002671 5.868621 18 C 2.539919 6.243900 8.828235 4.089650 5.258161 19 C 8.179360 11.442471 12.282595 7.938885 8.979438 20 C 3.978012 7.519522 9.525502 4.749210 5.928965 21 C 4.698207 8.588479 10.860763 6.069423 6.905256 22 C 6.072520 9.811812 11.655737 6.944625 7.792599 23 C 6.755713 10.088741 11.248543 6.733878 7.826796 24 C 6.288680 9.203966 9.966891 5.576973 6.982545 25 C 4.971603 7.891334 9.036254 4.451059 5.983807 26 C 5.250027 2.373880 3.629256 2.358887 2.951756 27 C 6.437453 3.624810 2.351687 2.652038 3.556348 28 C 7.602484 4.081108 1.347291 4.038749 4.556791 29 C 7.822665 3.619778 2.357466 4.950626 5.038678 30 C 6.880339 2.346986 3.615276 4.799265 4.631727 31 C 5.552561 1.354846 4.073736 3.684973 3.629263 32 H 8.052705 6.904087 6.489932 4.715165 3.129473 33 H 6.715458 3.371575 4.798681 4.234246 2.131267 34 H 4.136184 4.758731 5.755064 0.979127 3.245013 35 H 2.854275 2.215787 6.223125 3.362765 4.117457 36 H 2.450820 7.129230 10.647496 6.066880 6.791232 37 H 4.425906 8.587560 11.375386 6.578829 7.166839 38 H 6.773227 10.664261 12.692140 7.966789 8.636352 39 H 7.113546 9.659119 9.821783 5.759334 7.312511 40 H 4.911268 7.295793 8.052732 3.604211 5.510453 41 H 6.599837 4.513642 2.592022 2.255792 3.673835 42 H 8.857014 4.507987 2.602186 5.996168 6.001196 43 H 7.303419 2.561349 4.514925 5.768921 5.374605 44 H 4.078279 2.345057 6.131414 3.367960 2.074971 45 H 3.509044 3.862756 6.729727 2.716248 2.047681 46 H 4.207561 4.657496 5.625042 2.585951 5.139820 47 H 3.489812 4.362545 6.669515 3.921557 5.936828 48 H 4.630492 3.503933 4.957273 3.301580 5.221726 6 7 8 9 10 6 N 0.000000 7 N 2.258179 0.000000 8 N 4.404186 6.359042 0.000000 9 N 8.980665 11.069419 7.614511 0.000000 10 C 1.321538 1.358558 5.689280 9.752406 0.000000 11 C 2.201227 1.323948 5.581353 11.146101 2.091782 12 C 2.432800 3.597105 3.281339 9.854648 3.472865 13 C 3.275203 4.332728 2.939462 9.929197 4.235756 14 C 4.608751 5.832079 2.472696 10.024110 5.696207 15 C 5.702726 6.824971 3.181927 10.370787 6.702957 16 C 4.720777 6.389267 1.304340 8.877544 5.976123 17 C 6.024064 8.003870 2.306425 7.756144 7.344109 18 C 5.197702 7.298453 1.376718 6.853515 6.505895 19 C 8.055375 10.203030 6.467496 1.163763 8.915280 20 C 5.534085 7.761451 2.454806 5.386909 6.764983 21 C 6.434964 8.681219 3.724316 4.828687 7.628173 22 C 7.125604 9.375839 4.866973 3.506092 8.209395 23 C 7.022084 9.234478 5.072388 2.591784 8.005416 24 C 6.205986 8.374312 4.238251 3.509885 7.184770 25 C 5.407970 7.597792 2.858455 4.831381 6.522435 26 C 3.957392 4.209270 4.412170 11.282856 4.535329 27 C 4.276632 4.213058 5.210034 11.496070 4.569291 28 C 5.340922 4.735568 6.562715 12.821171 5.379536 29 C 6.048640 5.226870 7.213944 13.884127 6.085056 30 C 5.830129 5.222691 6.663819 13.717387 6.061652 31 C 4.856545 4.736146 5.321283 12.480496 5.339590 32 H 2.102970 2.153141 6.324167 9.455697 1.082060 33 H 3.228654 2.153261 6.058197 12.090759 3.151660 34 H 3.263921 4.991046 1.929894 8.127868 4.370353 35 H 5.106502 6.084113 3.315561 10.917866 6.134142 36 H 6.895849 8.901060 3.350611 7.717488 8.205796 37 H 6.826349 9.022870 4.066948 5.633566 8.047181 38 H 7.956138 10.186962 5.826748 3.487888 9.010488 39 H 6.455723 8.509386 4.880210 3.495256 7.305135 40 H 5.014460 7.091272 2.514133 5.647673 6.097192 41 H 4.057718 4.273541 4.980038 10.717151 4.353835 42 H 6.985226 5.931857 8.292754 14.895900 6.891727 43 H 6.640316 5.925580 7.411858 14.613385 6.854600 44 H 3.262683 3.978425 3.967435 10.752160 4.134386 45 H 2.526297 4.203867 2.651787 8.985705 3.766233 46 H 5.581571 6.845407 2.992758 9.639336 6.566818 47 H 6.618293 7.827765 3.501031 10.595796 7.682515 48 H 6.027125 6.802891 4.180463 11.316943 6.874321 11 12 13 14 15 11 C 0.000000 12 C 2.517475 0.000000 13 C 3.313615 1.555495 0.000000 14 C 4.732568 2.544818 1.564035 0.000000 15 C 5.806804 3.914060 2.554448 1.532882 0.000000 16 C 5.396147 2.928705 2.511577 1.503499 2.485515 17 C 7.146982 4.704877 4.793990 3.917145 4.695920 18 C 6.582569 4.274315 4.234034 3.666075 4.364740 19 C 10.189967 8.779560 8.845764 8.892004 9.267759 20 C 7.265464 5.221771 5.229793 4.921337 5.493537 21 C 8.240171 6.248591 6.467898 6.133151 6.789943 22 C 9.098739 7.313774 7.525829 7.327741 7.903725 23 C 9.087326 7.499558 7.552632 7.518440 7.940820 24 C 8.215011 6.673357 6.529706 6.576608 6.874804 25 C 7.260690 5.491059 5.283452 5.217497 5.564549 26 C 3.164479 2.503933 1.520718 2.536430 3.027997 27 C 3.515963 3.555640 2.532227 3.642032 3.723712 28 C 4.144620 4.689634 3.806706 4.791528 4.739828 29 C 4.468335 5.050710 4.348464 5.135784 5.179774 30 C 4.194158 4.373880 3.844691 4.417573 4.699150 31 C 3.551009 3.101551 2.556292 3.107458 3.648413 32 H 3.137131 4.460315 5.161689 6.603469 7.546885 33 H 1.080464 2.848592 3.511988 4.786630 5.820435 34 H 4.362144 2.663620 1.918402 2.468693 3.008865 35 H 4.859367 2.764644 2.170438 1.092755 2.156313 36 H 8.068236 5.661942 5.853877 4.955461 5.699513 37 H 8.492861 6.408752 6.763372 6.301788 7.071196 38 H 9.931682 8.171158 8.486202 8.260097 8.886327 39 H 8.464144 7.138793 6.874072 7.052638 7.212369 40 H 6.729734 5.029081 4.577540 4.593517 4.783067 41 H 3.816332 3.797509 2.727684 3.892232 3.869133 42 H 5.292809 6.095757 5.432969 6.189399 6.153180 43 H 4.869677 5.059780 4.694508 5.086726 5.408851 44 H 2.739341 1.089698 2.195666 2.805940 4.235259 45 H 3.313754 1.090540 2.182900 2.757868 4.179236 46 H 5.985580 4.202536 2.777546 2.167293 1.092531 47 H 6.765741 4.709322 3.507450 2.170478 1.092542 48 H 5.770677 4.245795 2.814451 2.172230 1.093256 16 17 18 19 20 16 C 0.000000 17 C 2.433970 0.000000 18 C 2.227695 1.371317 0.000000 19 C 7.722901 6.606601 5.689758 0.000000 20 C 3.590391 2.534798 1.466694 4.223164 0.000000 21 C 4.716509 3.030941 2.500859 3.715290 1.404113 22 C 5.970996 4.408630 3.771337 2.450476 2.424041 23 C 6.312003 5.202942 4.261735 1.428032 2.795132 24 C 5.531882 4.942712 3.760322 2.449717 2.425546 25 C 4.148926 3.760409 2.482524 3.714542 1.404193 26 C 3.854919 6.222277 5.729923 10.227879 6.725827 27 C 4.895224 7.251252 6.569445 10.506557 7.377477 28 C 6.149308 8.542179 7.924239 11.851862 8.762396 29 C 6.578750 8.972400 8.543585 12.874980 9.532064 30 C 5.847105 8.167784 7.921176 12.657462 9.043541 31 C 4.491848 6.794935 6.553450 11.399766 7.698552 32 H 6.774339 7.970192 7.039924 8.716401 7.087581 33 H 5.648204 7.528264 7.107549 11.103102 7.945790 34 H 2.452080 4.209080 3.183932 7.065728 3.777871 35 H 2.118429 4.266701 4.327022 9.772657 5.688909 36 H 3.493773 1.081247 2.215761 6.608431 2.941673 37 H 4.824979 2.747062 2.729360 4.582762 2.164879 38 H 6.860618 5.075252 4.647219 2.675012 3.408620 39 H 6.174525 5.881851 4.631266 2.674425 3.410540 40 H 3.769452 4.028094 2.683484 4.590328 2.154997 41 H 4.934440 7.178217 6.320965 9.771344 6.943784 42 H 7.646255 10.042034 9.625243 13.902203 10.609293 43 H 6.480029 8.709293 8.606738 13.535503 9.803785 44 H 3.308450 5.004788 4.857482 9.661287 5.949451 45 H 2.535784 3.848742 3.405325 7.896918 4.301037 46 H 2.762141 4.806540 4.196429 8.572869 5.092050 47 H 2.705936 4.532620 4.442061 9.483173 5.631740 48 H 3.439102 5.729902 5.414724 10.230632 6.531502 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.410945 1.404064 0.000000 24 C 2.796868 2.434997 1.402874 0.000000 25 C 2.421545 2.794971 2.409508 1.386210 0.000000 26 C 7.983051 9.018381 8.974229 7.882177 6.681305 27 C 8.692207 9.594526 9.352383 8.148257 7.074207 28 C 10.075918 10.980668 10.720639 9.499859 8.448393 29 C 10.805101 11.810172 11.680661 10.518664 9.385294 30 C 10.250779 11.355430 11.388385 10.321198 9.099112 31 C 8.885280 10.013042 10.102307 9.082691 7.828687 32 H 7.865318 8.273982 7.954670 7.181214 6.716554 33 H 8.943837 9.892623 9.947234 9.063024 8.024066 34 H 5.113663 5.995531 5.820129 4.694419 3.509849 35 H 6.788611 8.054968 8.376185 7.522511 6.150626 36 H 2.938901 4.260064 5.276489 5.290546 4.290598 37 H 1.085234 2.134702 3.390626 3.881895 3.409583 38 H 2.148356 1.085101 2.162464 3.417376 3.880039 39 H 3.882199 3.417834 2.161636 1.085348 2.149906 40 H 3.403240 3.879580 3.394395 2.143518 1.084654 41 H 8.279143 9.066024 8.689020 7.429521 6.458091 42 H 11.886865 12.882000 12.727084 11.547113 10.434636 43 H 10.961254 12.118536 12.237753 11.219631 9.964775 44 H 6.886391 8.033217 8.351917 7.604216 6.384874 45 H 5.232695 6.313693 6.598290 5.892312 4.720119 46 H 6.453999 7.439831 7.308460 6.147387 4.916594 47 H 6.840680 7.997914 8.139432 7.164643 5.848486 48 H 7.842976 8.941693 8.927609 7.809465 6.529519 26 27 28 29 30 26 C 0.000000 27 C 1.395343 0.000000 28 C 2.409933 1.387602 0.000000 29 C 2.828228 2.431948 1.388125 0.000000 30 C 2.445745 2.789349 2.385388 1.391598 0.000000 31 C 1.396421 2.382341 2.726486 2.397538 1.386770 32 H 5.503788 5.392505 6.167426 6.965742 7.055530 33 H 3.001123 3.462222 3.827771 3.824303 3.404257 34 H 3.191173 3.617445 5.003984 5.880768 5.630175 35 H 2.741686 4.031088 4.983731 5.027732 4.061650 36 H 7.274744 8.325934 9.610862 10.008222 9.157514 37 H 8.281009 9.128555 10.493938 11.106212 10.428219 38 H 9.990046 10.610066 11.995130 12.792784 12.292327 39 H 8.113731 8.195678 9.498428 10.612998 10.556909 40 H 5.881117 6.160161 7.515982 8.504598 8.309854 41 H 2.148170 1.082987 2.148923 3.407582 3.872243 42 H 3.912845 3.409331 2.151115 1.084802 2.164725 43 H 3.413988 3.873655 3.383255 2.164669 1.084810 44 H 2.747319 3.981408 4.913743 4.970668 4.047317 45 H 3.454147 4.461237 5.681150 6.110164 5.420969 46 H 3.376663 3.754231 4.865698 5.566643 5.316114 47 H 4.026832 4.779455 5.715074 6.033059 5.451468 48 H 2.692571 3.230149 4.002251 4.331817 3.936835 31 32 33 34 35 31 C 0.000000 32 H 6.375548 0.000000 33 H 2.959959 4.168663 0.000000 34 H 4.423885 5.002124 4.928754 0.000000 35 H 2.783958 7.117752 4.699498 3.483007 0.000000 36 H 7.788691 8.786438 8.452149 5.252547 5.213186 37 H 9.044443 8.357164 9.123753 5.654227 6.804117 38 H 10.937589 9.036005 10.726171 7.023769 8.924839 39 H 9.392109 7.201377 9.343500 4.972113 8.060650 40 H 7.094569 6.352419 7.457862 2.711338 5.609694 41 H 3.371195 5.027130 4.045356 3.186733 4.524528 42 H 3.391814 7.721919 4.587587 6.937040 6.035047 43 H 2.138522 7.868598 3.942996 6.549507 4.528703 44 H 2.816404 5.171739 2.698524 3.638325 2.580812 45 H 4.105490 4.616624 3.797555 2.549679 3.093831 46 H 4.301552 7.298713 6.163068 2.560360 3.063091 47 H 4.441982 8.527266 6.739172 3.833574 2.511509 48 H 3.121117 7.754843 5.631396 3.666054 2.481531 36 37 38 39 40 36 H 0.000000 37 H 2.325243 0.000000 38 H 4.724580 2.460109 0.000000 39 H 6.303889 4.967202 4.313082 0.000000 40 H 4.758197 4.305869 4.964664 2.475216 0.000000 41 H 8.255021 8.828401 10.104850 7.371378 5.496911 42 H 11.073299 12.190795 13.867942 11.602784 9.535628 43 H 9.647450 11.052629 13.022042 11.509740 9.219266 44 H 5.890571 6.895185 8.830983 8.134396 5.977176 45 H 4.756101 5.356081 7.134807 6.469219 4.433111 46 H 5.820584 6.891982 8.468166 6.370830 4.028465 47 H 5.429339 7.030368 8.933543 7.575971 5.174093 48 H 6.732722 8.128423 9.935282 8.068744 5.682489 41 42 43 44 45 41 H 0.000000 42 H 4.293986 0.000000 43 H 4.956629 2.521639 0.000000 44 H 4.466540 5.967096 4.529858 0.000000 45 H 4.533145 7.165665 6.078497 1.770109 0.000000 46 H 3.588950 6.535164 6.145383 4.759971 4.371276 47 H 4.948998 6.958765 6.026447 4.912885 4.837704 48 H 3.568039 5.238345 4.638929 4.453255 4.748726 46 47 48 46 H 0.000000 47 H 1.775992 0.000000 48 H 1.775352 1.772499 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357210 0.0739284 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9489529806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8945820230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.004512 0.007467 -0.006664 Rot= 1.000000 -0.000052 0.000398 0.000005 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 3.55D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1459 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2783 2688. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26316889 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 -0.000232151 0.000777989 -0.000289711 2 9 -0.000277519 0.001193562 0.000132050 3 9 -0.000746300 0.000159015 0.000353641 4 8 -0.001834831 -0.001599425 0.002536670 5 7 0.001738816 -0.000418373 0.001473862 6 7 -0.000547072 -0.002069997 0.001519645 7 7 -0.000813926 0.000924169 -0.000991349 8 7 0.000335453 0.000087841 -0.001746313 9 7 -0.000426714 0.000352598 -0.000709954 10 6 -0.003621153 0.000219460 -0.001778227 11 6 0.002340791 0.001015554 0.000434941 12 6 0.001743942 0.000086808 -0.000412464 13 6 -0.001265412 0.000336128 0.000185902 14 6 0.000393040 -0.000054650 0.000605273 15 6 0.000195989 0.000081348 0.000222058 16 6 0.000109317 -0.000887262 0.000174192 17 6 -0.000122718 -0.000173278 -0.000247103 18 6 0.000855254 -0.000153920 -0.000342092 19 6 0.000700968 -0.000634073 0.001398000 20 6 0.000451284 -0.000131568 0.000110367 21 6 0.000425518 -0.000271384 -0.000917549 22 6 0.000615391 -0.000215351 -0.000769078 23 6 -0.000025571 0.000098503 -0.000143180 24 6 -0.000767814 0.000219611 0.000737590 25 6 -0.000851448 0.000289106 0.000260299 26 6 -0.000240971 -0.001184755 -0.000537815 27 6 -0.000089809 0.000042834 0.000396456 28 6 0.000475454 0.000057397 -0.000152268 29 6 0.000346990 -0.000194818 -0.000120195 30 6 -0.000007978 -0.000105635 0.000228504 31 6 0.000111018 -0.000048379 -0.000169359 32 1 -0.000395470 -0.000074083 -0.000179500 33 1 0.000370873 0.000175414 -0.000383481 34 1 0.000849312 0.001715037 -0.000332053 35 1 0.000196282 -0.000136603 0.000133225 36 1 0.000104797 -0.000043576 -0.000147055 37 1 -0.000140306 0.000169985 -0.000124633 38 1 0.000353292 -0.000138225 0.000027911 39 1 -0.000001417 0.000033476 0.000317080 40 1 -0.000223196 0.000201851 -0.000010050 41 1 0.000065557 0.000055318 0.000076645 42 1 0.000095508 -0.000058146 0.000106088 43 1 -0.000100516 -0.000000822 0.000070092 44 1 -0.000418110 0.000457953 -0.000783251 45 1 0.000404595 0.000040424 -0.000001258 46 1 -0.000184297 -0.000042429 -0.000236567 47 1 -0.000191505 -0.000241583 -0.000028211 48 1 0.000246762 0.000086948 0.000052229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621153 RMS 0.000747634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003537972 RMS 0.000708100 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=-4.15D-04 R=-2.90D-01 Trust test=-2.90D-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 0.02335 0.02385 Eigenvalues --- 0.02462 0.02515 0.02558 0.04348 0.04498 Eigenvalues --- 0.04829 0.05393 0.05561 0.05592 0.05626 Eigenvalues --- 0.05827 0.06705 0.07427 0.09379 0.12466 Eigenvalues --- 0.14735 0.15994 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 0.16359 Eigenvalues --- 0.17518 0.17556 0.20031 0.21898 0.22051 Eigenvalues --- 0.22362 0.22726 0.23322 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 0.28707 0.29171 0.29899 Eigenvalues --- 0.30612 0.31759 0.33237 0.34275 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 0.35887 0.35920 0.36121 Eigenvalues --- 0.38316 0.39064 0.40995 0.41558 0.42338 Eigenvalues --- 0.42937 0.43018 0.44165 0.45343 0.45775 Eigenvalues --- 0.46555 0.46684 0.46848 0.46914 0.47504 Eigenvalues --- 0.47743 0.47877 0.48112 0.49349 0.51710 Eigenvalues --- 0.52171 0.53512 0.54282 0.55818 0.59267 Eigenvalues --- 0.62241 0.64120 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.12383407D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35683 0.33726 0.30591 Iteration 1 RMS(Cart)= 0.11818637 RMS(Int)= 0.00138491 Iteration 2 RMS(Cart)= 0.00404009 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28153 -0.00051 0.00247 -0.00519 -0.00272 3.27882 R2 3.23928 0.00048 0.00197 -0.00280 -0.00083 3.23844 R3 2.56029 0.00056 0.00262 -0.00418 -0.00155 2.55873 R4 2.54601 -0.00083 -0.00509 0.00840 0.00331 2.54932 R5 2.65704 -0.00048 -0.00464 0.00782 0.00318 2.66022 R6 1.85028 -0.00129 -0.00415 0.00692 0.00277 1.85305 R7 2.55189 -0.00183 -0.00114 0.00057 -0.00057 2.55131 R8 2.53900 0.00152 0.00365 -0.00514 -0.00149 2.53750 R9 2.72870 -0.00091 -0.00501 0.00800 0.00299 2.73169 R10 2.49735 -0.00013 -0.00043 0.00064 0.00021 2.49755 R11 2.56730 -0.00016 -0.00055 0.00077 0.00022 2.56752 R12 2.50190 -0.00295 -0.00491 0.00656 0.00164 2.50354 R13 2.46485 -0.00083 -0.00185 0.00301 0.00116 2.46600 R14 2.60162 -0.00061 -0.00097 0.00132 0.00034 2.60196 R15 2.19919 -0.00087 -0.00097 0.00142 0.00045 2.19965 R16 2.04480 -0.00043 -0.00069 0.00066 -0.00003 2.04477 R17 2.04178 0.00009 0.00046 -0.00073 -0.00028 2.04150 R18 2.93946 -0.00045 -0.00077 0.00105 0.00029 2.93974 R19 2.05923 0.00075 0.00147 -0.00178 -0.00031 2.05892 R20 2.06082 -0.00005 0.00102 -0.00188 -0.00087 2.05996 R21 2.95560 -0.00130 -0.00178 0.00292 0.00114 2.95674 R22 2.87374 -0.00042 0.00009 -0.00128 -0.00118 2.87256 R23 2.89673 0.00008 -0.00008 0.00028 0.00021 2.89693 R24 2.84120 -0.00228 -0.00267 0.00323 0.00056 2.84176 R25 2.06501 -0.00026 0.00082 -0.00154 -0.00072 2.06429 R26 2.06459 -0.00017 -0.00040 0.00049 0.00009 2.06468 R27 2.06460 0.00029 0.00063 -0.00074 -0.00011 2.06450 R28 2.06595 -0.00002 -0.00005 0.00004 -0.00001 2.06594 R29 2.59141 0.00062 0.00023 -0.00015 0.00008 2.59149 R30 2.04326 -0.00017 -0.00033 0.00037 0.00003 2.04329 R31 2.77165 0.00019 0.00010 0.00009 0.00019 2.77184 R32 2.69859 0.00072 0.00166 -0.00218 -0.00053 2.69806 R33 2.65339 -0.00080 -0.00170 0.00224 0.00054 2.65393 R34 2.65354 -0.00118 -0.00198 0.00243 0.00045 2.65399 R35 2.61839 0.00043 0.00005 0.00028 0.00034 2.61872 R36 2.05080 0.00014 0.00059 -0.00088 -0.00030 2.05050 R37 2.65330 -0.00107 -0.00150 0.00164 0.00014 2.65344 R38 2.05054 -0.00003 0.00020 -0.00040 -0.00020 2.05034 R39 2.65105 -0.00066 -0.00131 0.00167 0.00036 2.65141 R40 2.61956 0.00051 0.00025 0.00002 0.00027 2.61983 R41 2.05101 -0.00013 0.00002 -0.00021 -0.00018 2.05083 R42 2.04970 -0.00002 0.00013 -0.00027 -0.00015 2.04955 R43 2.63682 -0.00044 -0.00059 0.00050 -0.00009 2.63673 R44 2.63885 0.00066 0.00001 0.00040 0.00041 2.63926 R45 2.62219 -0.00032 0.00037 -0.00096 -0.00059 2.62160 R46 2.04655 0.00004 -0.00004 0.00015 0.00011 2.04666 R47 2.62318 -0.00042 0.00025 -0.00077 -0.00052 2.62265 R48 2.62974 0.00018 0.00006 0.00011 0.00017 2.62991 R49 2.04998 -0.00011 -0.00009 0.00004 -0.00006 2.04992 R50 2.62062 -0.00018 -0.00046 0.00068 0.00021 2.62083 R51 2.04999 0.00005 0.00020 -0.00029 -0.00009 2.04990 A1 1.56583 -0.00114 -0.00186 0.00214 0.00030 1.56612 A2 1.84464 0.00002 0.00664 -0.01099 -0.00435 1.84030 A3 1.91269 0.00123 0.00077 0.00100 0.00177 1.91446 A4 2.11224 -0.00099 -0.00487 0.00667 0.00180 2.11404 A5 2.25332 -0.00023 0.00359 -0.00663 -0.00304 2.25028 A6 1.79263 -0.00273 -0.00346 0.00110 -0.00236 1.79027 A7 1.78852 -0.00167 -0.00149 -0.00099 -0.00248 1.78603 A8 1.96096 -0.00043 0.00040 -0.00063 -0.00022 1.96074 A9 2.00397 0.00284 0.00379 -0.00111 0.00268 2.00665 A10 2.12503 -0.00147 -0.00168 0.00003 -0.00165 2.12338 A11 2.15415 -0.00137 -0.00210 0.00106 -0.00104 2.15312 A12 1.92693 0.00033 0.00036 0.00002 0.00039 1.92732 A13 2.14200 0.00034 0.00050 0.00023 0.00073 2.14273 A14 2.21417 -0.00068 -0.00082 -0.00037 -0.00118 2.21299 A15 1.93959 0.00106 -0.00010 0.00245 0.00234 1.94193 A16 1.90526 -0.00029 0.00354 -0.00692 -0.00339 1.90187 A17 1.86680 -0.00053 -0.00297 0.00322 0.00025 1.86705 A18 1.93702 -0.00056 -0.00330 0.00493 0.00163 1.93865 A19 1.91856 -0.00012 0.00078 -0.00169 -0.00091 1.91765 A20 1.89476 0.00043 0.00217 -0.00221 -0.00005 1.89471 A21 1.91767 -0.00052 0.00145 -0.00445 -0.00300 1.91467 A22 1.93177 -0.00133 -0.00488 0.00828 0.00340 1.93518 A23 1.87350 0.00104 -0.00049 0.00075 0.00025 1.87375 A24 1.90811 0.00174 0.00260 -0.00027 0.00234 1.91045 A25 1.90180 -0.00096 -0.00115 0.00125 0.00010 1.90190 A26 1.93056 0.00000 0.00244 -0.00566 -0.00322 1.92734 A27 1.93975 0.00083 -0.00188 0.00251 0.00067 1.94042 A28 1.91822 -0.00127 -0.00628 0.01123 0.00496 1.92319 A29 1.88933 0.00014 0.00262 -0.00476 -0.00216 1.88717 A30 1.91780 -0.00062 -0.00117 -0.00138 -0.00252 1.91528 A31 1.90720 -0.00038 0.00306 -0.00599 -0.00293 1.90426 A32 1.89063 0.00134 0.00385 -0.00187 0.00197 1.89260 A33 1.92248 0.00034 -0.00268 0.00523 0.00256 1.92503 A34 1.92687 0.00018 0.00286 -0.00422 -0.00136 1.92550 A35 1.92855 -0.00025 -0.00055 0.00018 -0.00037 1.92818 A36 1.89783 -0.00019 0.00096 -0.00182 -0.00086 1.89697 A37 1.89591 -0.00015 -0.00181 0.00240 0.00061 1.89652 A38 1.89143 0.00007 0.00121 -0.00182 -0.00061 1.89083 A39 1.98049 0.00146 0.00101 -0.00073 0.00028 1.98077 A40 2.15098 0.00208 -0.00097 0.00368 0.00269 2.15368 A41 2.15171 -0.00354 -0.00007 -0.00303 -0.00312 2.14859 A42 1.92540 0.00055 0.00066 -0.00015 0.00052 1.92591 A43 2.10869 -0.00023 0.00150 -0.00299 -0.00149 2.10719 A44 2.24877 -0.00031 -0.00218 0.00317 0.00100 2.24977 A45 1.99198 -0.00044 -0.00021 -0.00072 -0.00093 1.99105 A46 2.08308 0.00033 -0.00032 0.00139 0.00107 2.08415 A47 2.20808 0.00010 0.00052 -0.00066 -0.00014 2.20793 A48 2.11475 0.00021 0.00129 -0.00201 -0.00072 2.11402 A49 2.08893 0.00024 -0.00010 0.00075 0.00065 2.08958 A50 2.07951 -0.00045 -0.00119 0.00126 0.00007 2.07958 A51 2.10602 0.00031 0.00074 -0.00076 -0.00003 2.10600 A52 2.09957 -0.00036 -0.00194 0.00261 0.00067 2.10024 A53 2.07745 0.00005 0.00116 -0.00179 -0.00063 2.07682 A54 2.08727 0.00033 0.00161 -0.00225 -0.00064 2.08663 A55 2.10002 0.00022 0.00209 -0.00297 -0.00088 2.09914 A56 2.09586 -0.00055 -0.00371 0.00523 0.00152 2.09738 A57 2.09126 0.00022 0.00098 -0.00127 -0.00029 2.09098 A58 2.09164 0.00058 0.00248 -0.00345 -0.00098 2.09066 A59 2.10028 -0.00079 -0.00346 0.00472 0.00126 2.10154 A60 2.08593 0.00055 0.00270 -0.00375 -0.00106 2.08487 A61 2.09592 -0.00057 -0.00359 0.00506 0.00147 2.09739 A62 2.10132 0.00002 0.00090 -0.00131 -0.00041 2.10091 A63 2.10733 0.00005 -0.00042 0.00081 0.00039 2.10772 A64 2.08408 -0.00032 -0.00234 0.00345 0.00111 2.08519 A65 2.09173 0.00027 0.00277 -0.00428 -0.00151 2.09022 A66 2.10276 -0.00145 -0.00214 0.00153 -0.00059 2.10218 A67 2.13526 0.00129 0.00099 -0.00027 0.00074 2.13600 A68 2.04474 0.00015 0.00090 -0.00106 -0.00016 2.04458 A69 2.09415 0.00006 0.00044 -0.00090 -0.00046 2.09369 A70 2.08816 -0.00006 -0.00166 0.00278 0.00112 2.08928 A71 2.10087 -0.00001 0.00119 -0.00185 -0.00066 2.10021 A72 2.06995 0.00006 0.00203 -0.00344 -0.00141 2.06854 A73 2.07761 -0.00015 -0.00035 0.00041 0.00006 2.07767 A74 2.13562 0.00008 -0.00168 0.00303 0.00135 2.13697 A75 2.06327 0.00001 0.00130 -0.00229 -0.00098 2.06228 A76 2.10122 -0.00011 -0.00282 0.00470 0.00188 2.10310 A77 2.11869 0.00010 0.00152 -0.00241 -0.00090 2.11780 A78 2.08208 0.00012 -0.00011 0.00039 0.00028 2.08236 A79 2.11859 0.00005 0.00153 -0.00250 -0.00097 2.11762 A80 2.08252 -0.00018 -0.00142 0.00210 0.00069 2.08320 A81 2.08156 0.00104 0.00175 -0.00177 -0.00002 2.08153 A82 2.05511 -0.00061 -0.00094 0.00097 0.00003 2.05514 A83 2.14649 -0.00044 -0.00084 0.00080 -0.00004 2.14646 A84 3.13619 0.00050 0.00448 -0.00100 0.00348 3.13967 A85 3.14388 -0.00013 -0.00224 0.00409 0.00185 3.14574 D1 0.00599 -0.00018 -0.00539 0.00885 0.00346 0.00945 D2 -3.13931 -0.00035 0.00237 -0.01367 -0.01134 3.13254 D3 0.00310 0.00017 0.00402 -0.00565 -0.00164 0.00146 D4 -3.11327 0.00008 0.00458 -0.00710 -0.00252 -3.11578 D5 1.28705 -0.00026 -0.04482 0.06049 0.01566 1.30272 D6 -0.82199 -0.00122 -0.04588 0.05839 0.01252 -0.80947 D7 -2.93045 -0.00110 -0.04568 0.05996 0.01428 -2.91616 D8 0.00801 0.00009 0.00201 -0.00239 -0.00037 0.00764 D9 3.05229 0.00013 -0.00259 0.00739 0.00480 3.05709 D10 -0.00943 -0.00014 -0.00227 0.00204 -0.00023 -0.00966 D11 -3.13794 -0.00015 -0.00732 0.01106 0.00376 -3.13418 D12 -3.04352 -0.00014 0.00350 -0.00979 -0.00630 -3.04982 D13 0.11116 -0.00015 -0.00154 -0.00077 -0.00231 0.10884 D14 -1.56751 -0.00010 -0.00988 0.01820 0.00832 -1.55919 D15 2.57357 0.00009 -0.00807 0.01510 0.00703 2.58060 D16 0.52669 0.00003 -0.01084 0.01956 0.00872 0.53541 D17 1.45584 0.00002 -0.01583 0.03078 0.01495 1.47080 D18 -0.68626 0.00022 -0.01402 0.02768 0.01366 -0.67260 D19 -2.73313 0.00015 -0.01679 0.03214 0.01535 -2.71779 D20 -0.00426 -0.00004 -0.00122 0.00207 0.00085 -0.00341 D21 3.12821 0.00001 -0.00025 0.00070 0.00045 3.12866 D22 -0.00114 -0.00003 -0.00007 -0.00090 -0.00097 -0.00211 D23 -3.13343 -0.00008 -0.00106 0.00050 -0.00056 -3.13400 D24 0.00629 0.00009 0.00138 -0.00071 0.00067 0.00696 D25 3.13412 0.00011 0.00668 -0.01019 -0.00349 3.13063 D26 -0.01340 0.00014 0.00519 -0.00947 -0.00429 -0.01769 D27 3.13190 0.00029 -0.00256 0.01304 0.01045 -3.14084 D28 0.01609 -0.00002 -0.00202 0.00504 0.00301 0.01910 D29 -3.13456 -0.00006 -0.00355 0.00624 0.00269 -3.13188 D30 0.95349 0.00038 -0.02352 0.02392 0.00041 0.95389 D31 3.07673 -0.00050 -0.02696 0.03117 0.00421 3.08094 D32 -1.09463 -0.00002 -0.02308 0.02484 0.00176 -1.09287 D33 3.07716 0.00036 -0.02136 0.02019 -0.00117 3.07600 D34 -1.08278 -0.00052 -0.02480 0.02744 0.00264 -1.08014 D35 1.02904 -0.00004 -0.02092 0.02111 0.00019 1.02923 D36 -1.10970 0.00046 -0.02026 0.01948 -0.00077 -1.11047 D37 1.01354 -0.00042 -0.02370 0.02674 0.00303 1.01657 D38 3.12536 0.00006 -0.01983 0.02041 0.00058 3.12595 D39 -0.99905 -0.00090 -0.02179 -0.06817 -0.08995 -1.08900 D40 1.12775 -0.00199 -0.02869 -0.06060 -0.08930 1.03846 D41 -3.09363 -0.00101 -0.02610 -0.05928 -0.08537 3.10418 D42 -3.11376 -0.00053 -0.02220 -0.06773 -0.08992 3.07950 D43 -0.98695 -0.00162 -0.02909 -0.06017 -0.08927 -1.07622 D44 1.07484 -0.00065 -0.02650 -0.05884 -0.08535 0.98950 D45 1.07517 -0.00045 -0.02397 -0.06558 -0.08953 0.98564 D46 -3.08121 -0.00154 -0.03086 -0.05801 -0.08888 3.11310 D47 -1.01941 -0.00056 -0.02827 -0.05669 -0.08495 -1.10436 D48 -0.04921 0.00020 0.00777 0.00610 0.01386 -0.03535 D49 3.12444 0.00053 0.01586 -0.00170 0.01416 3.13860 D50 2.02671 -0.00036 0.00859 0.00190 0.01049 2.03721 D51 -1.08282 -0.00002 0.01668 -0.00590 0.01079 -1.07203 D52 -2.15844 0.00117 0.01259 -0.00113 0.01145 -2.14699 D53 1.01522 0.00151 0.02068 -0.00893 0.01175 1.02697 D54 1.01359 -0.00067 -0.00980 0.01844 0.00864 1.02223 D55 3.10978 -0.00058 -0.00851 0.01684 0.00834 3.11811 D56 -1.08129 -0.00054 -0.00550 0.01197 0.00647 -1.07482 D57 -1.11347 0.00080 0.00011 0.00354 0.00365 -1.10982 D58 0.98272 0.00089 0.00140 0.00194 0.00334 0.98606 D59 3.07484 0.00093 0.00441 -0.00294 0.00147 3.07632 D60 3.09753 -0.00023 -0.00575 0.01026 0.00451 3.10204 D61 -1.08947 -0.00014 -0.00446 0.00866 0.00420 -1.08527 D62 1.00265 -0.00010 -0.00145 0.00379 0.00233 1.00499 D63 2.36733 -0.00010 -0.00914 0.00317 -0.00596 2.36137 D64 -0.77833 -0.00027 -0.00064 -0.02153 -0.02215 -0.80048 D65 -1.77602 -0.00030 -0.01632 0.01282 -0.00351 -1.77952 D66 1.36151 -0.00048 -0.00782 -0.01188 -0.01970 1.34180 D67 0.30634 -0.00033 -0.01096 0.00363 -0.00735 0.29899 D68 -2.83932 -0.00050 -0.00246 -0.02108 -0.02354 -2.86287 D69 -0.01125 -0.00012 -0.00206 0.00169 -0.00036 -0.01162 D70 3.14016 -0.00008 -0.00039 0.00037 -0.00002 3.14014 D71 3.10252 -0.00003 -0.00261 0.00316 0.00056 3.10308 D72 -0.02925 0.00001 -0.00094 0.00184 0.00090 -0.02834 D73 2.84864 0.00005 0.00051 -0.00003 0.00047 2.84912 D74 -0.28977 0.00004 -0.00052 0.00129 0.00078 -0.28899 D75 -0.30323 0.00000 -0.00124 0.00134 0.00010 -0.30313 D76 2.84154 -0.00001 -0.00226 0.00266 0.00040 2.84194 D77 3.13433 -0.00002 -0.00264 0.00427 0.00164 3.13597 D78 -0.02533 -0.00005 -0.00512 0.00776 0.00263 -0.02269 D79 -0.01042 -0.00000 -0.00162 0.00295 0.00134 -0.00908 D80 3.11310 -0.00004 -0.00410 0.00644 0.00233 3.11544 D81 -3.13792 0.00002 0.00270 -0.00424 -0.00155 -3.13946 D82 -0.00649 0.00006 0.00456 -0.00705 -0.00249 -0.00898 D83 0.00679 0.00001 0.00169 -0.00294 -0.00125 0.00554 D84 3.13822 0.00005 0.00355 -0.00575 -0.00219 3.13603 D85 0.00725 -0.00001 -0.00004 -0.00020 -0.00024 0.00701 D86 3.13920 -0.00002 -0.00068 0.00064 -0.00004 3.13916 D87 -3.11651 0.00003 0.00246 -0.00369 -0.00123 -3.11774 D88 0.01545 0.00002 0.00181 -0.00285 -0.00104 0.01441 D89 3.13780 0.00001 0.00168 -0.00293 -0.00126 3.13654 D90 -0.00038 0.00002 0.00166 -0.00263 -0.00098 -0.00135 D91 0.00582 0.00002 0.00228 -0.00372 -0.00144 0.00438 D92 -3.13236 0.00003 0.00226 -0.00343 -0.00116 -3.13351 D93 -3.14137 0.00000 -0.00160 0.00295 0.00135 -3.14003 D94 0.00517 -0.00003 -0.00285 0.00452 0.00167 0.00685 D95 -0.00320 -0.00001 -0.00159 0.00265 0.00107 -0.00213 D96 -3.13984 -0.00005 -0.00283 0.00423 0.00139 -3.13844 D97 -0.00007 -0.00000 -0.00010 0.00015 0.00006 -0.00001 D98 -3.13145 -0.00004 -0.00195 0.00293 0.00099 -3.13047 D99 3.13655 0.00003 0.00114 -0.00140 -0.00027 3.13629 D100 0.00517 -0.00001 -0.00071 0.00138 0.00066 0.00584 D101 -3.10505 0.00007 0.00332 -0.00331 0.00002 -3.10503 D102 0.03192 0.00011 -0.00057 0.00339 0.00281 0.03473 D103 0.00610 -0.00023 -0.00436 0.00411 -0.00024 0.00585 D104 -3.14012 -0.00019 -0.00825 0.01080 0.00255 -3.13757 D105 -0.02997 0.00036 -0.00137 0.00552 0.00417 -0.02581 D106 3.10354 -0.00013 -0.00419 0.00460 0.00042 3.10396 D107 -3.14051 0.00071 0.00655 -0.00207 0.00446 -3.13605 D108 -0.00700 0.00022 0.00372 -0.00300 0.00072 -0.00628 D109 3.13692 0.00011 0.00249 -0.00279 -0.00030 3.13662 D110 -0.00123 0.00008 0.00221 -0.00277 -0.00056 -0.00179 D111 -0.00002 0.00007 0.00644 -0.00955 -0.00311 -0.00313 D112 -3.13817 0.00003 0.00615 -0.00953 -0.00337 -3.14154 D113 -3.14127 0.00007 0.00057 0.00006 0.00063 -3.14063 D114 0.00224 -0.00007 -0.00172 0.00197 0.00025 0.00248 D115 -0.00313 0.00010 0.00086 0.00004 0.00089 -0.00224 D116 3.14037 -0.00004 -0.00143 0.00194 0.00051 3.14088 D117 0.00235 -0.00012 -0.00157 0.00116 -0.00041 0.00194 D118 -3.13908 -0.00023 -0.00194 0.00027 -0.00167 -3.14075 D119 -3.14117 0.00003 0.00074 -0.00075 -0.00002 -3.14119 D120 0.00058 -0.00008 0.00037 -0.00165 -0.00128 -0.00070 D121 3.13641 -0.00052 -0.00352 -0.00057 -0.00409 3.13233 D122 0.00279 -0.00005 -0.00075 0.00036 -0.00039 0.00239 D123 -0.00533 -0.00041 -0.00316 0.00031 -0.00286 -0.00819 D124 -3.13896 0.00006 -0.00039 0.00123 0.00084 -3.13812 Item Value Threshold Converged? Maximum Force 0.003538 0.000002 NO RMS Force 0.000708 0.000001 NO Maximum Displacement 0.462079 0.000006 NO RMS Displacement 0.118740 0.000004 NO Predicted change in Energy=-4.252174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995047 7.967589 6.729285 2 9 0 -2.011132 10.773216 2.794279 3 9 0 2.497364 9.425203 0.087913 4 8 0 1.056625 8.437327 4.558871 5 7 0 1.076597 11.224912 5.068769 6 7 0 2.105996 10.973280 5.905299 7 7 0 2.688589 12.542341 4.386223 8 7 0 -0.525424 7.363410 6.496373 9 7 0 3.813932 4.207836 11.899866 10 6 0 3.046004 11.787507 5.457892 11 6 0 1.441038 12.152880 4.169246 12 6 0 -0.147854 10.459838 5.139419 13 6 0 -0.079466 9.200313 4.228950 14 6 0 -1.386664 8.358588 4.404533 15 6 0 -1.399837 7.152272 3.458653 16 6 0 -1.514746 7.889558 5.827560 17 6 0 -2.202958 7.262058 8.075250 18 6 0 -0.887875 7.012110 7.777415 19 6 0 3.015953 4.686743 11.200739 20 6 0 0.111266 6.416617 8.671057 21 6 0 -0.095752 6.364217 10.059126 22 6 0 0.851677 5.793430 10.893955 23 6 0 2.033464 5.270451 10.344887 24 6 0 2.256929 5.321875 8.960688 25 6 0 1.299140 5.891873 8.136237 26 6 0 0.076050 9.643471 2.783230 27 6 0 1.223212 9.311745 2.061546 28 6 0 1.374123 9.758204 0.756755 29 6 0 0.416094 10.534743 0.120129 30 6 0 -0.734988 10.868436 0.827559 31 6 0 -0.884051 10.420892 2.131756 32 1 0 4.019388 11.843510 5.927159 33 1 0 0.773734 12.516995 3.401646 34 1 0 0.837193 7.995292 5.406230 35 1 0 -2.238811 9.002327 4.174907 36 1 0 -2.744206 7.052728 8.987589 37 1 0 -0.995488 6.785648 10.495318 38 1 0 0.686202 5.758373 11.965684 39 1 0 3.170398 4.913864 8.540129 40 1 0 1.462100 5.924915 7.064483 41 1 0 1.992951 8.707225 2.525275 42 1 0 0.566915 10.867354 -0.901318 43 1 0 -1.517115 11.472161 0.379786 44 1 0 -0.982845 11.101128 4.859015 45 1 0 -0.275500 10.158877 6.179327 46 1 0 -0.532029 6.515131 3.644908 47 1 0 -2.306499 6.561727 3.609469 48 1 0 -1.374004 7.482825 2.416893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931927 0.000000 3 F 8.740654 5.428451 0.000000 4 O 4.620324 4.240436 4.800113 0.000000 5 N 5.472272 3.861529 5.483289 2.833907 0.000000 6 N 5.977773 5.164224 6.032553 3.056977 1.350097 7 N 7.663028 5.267965 5.313057 4.420888 2.190891 8 N 2.553100 5.247819 7.379471 2.722148 4.417661 9 N 9.339853 12.647027 12.979850 8.909632 10.168394 10 C 7.259649 5.805018 5.892211 3.998696 2.084824 11 C 6.614326 3.963771 5.021287 3.755652 1.342789 12 C 4.104325 3.011593 5.795288 2.424533 1.445549 13 C 4.033843 2.874654 4.882501 1.407729 2.478060 14 C 2.853813 2.968722 5.903943 2.449425 3.837275 15 C 3.729138 3.731797 5.631720 2.982625 5.031063 16 C 1.735075 4.214579 7.169294 2.919174 4.291318 17 C 1.713710 6.344579 9.516815 4.936706 5.958073 18 C 2.540018 6.343443 8.741356 4.021362 5.379928 19 C 8.178629 11.531926 12.092015 7.875294 9.171140 20 C 3.978087 7.617155 9.402947 4.678360 6.085068 21 C 4.697293 8.711255 10.747976 5.989872 7.064307 22 C 6.071962 9.929687 11.518185 6.867713 7.967708 23 C 6.755225 10.180907 11.076222 6.667931 8.013029 24 C 6.289850 9.271357 9.778611 5.524741 7.168407 25 C 4.972741 7.957508 8.871059 4.397238 6.156313 26 C 5.273667 2.373346 3.629757 2.359918 2.953937 27 C 6.433370 3.624055 2.351928 2.651224 3.567225 28 C 7.613610 4.079424 1.349040 4.037525 4.564342 29 C 7.868106 3.619305 2.358771 4.950946 5.040003 30 C 6.953643 2.346401 3.616365 4.800298 4.625665 31 C 5.622479 1.354024 4.074636 3.686684 3.621690 32 H 8.054097 6.879508 6.500889 4.717230 3.127221 33 H 6.780412 3.341428 4.848804 4.250046 2.130846 34 H 4.054294 4.759423 5.751983 0.980593 3.256017 35 H 2.857869 2.256994 6.270063 3.365494 4.090331 36 H 2.449456 7.261992 10.597496 5.998081 6.882065 37 H 4.424729 8.731451 11.290764 6.494661 7.310817 38 H 6.771418 10.795320 12.562141 7.885106 8.809251 39 H 7.114570 9.705414 9.604432 5.721297 7.500911 40 H 4.914370 7.335121 7.873774 3.571374 5.676395 41 H 6.565126 4.513686 2.590494 2.255008 3.694295 42 H 8.906307 4.506953 2.604805 5.996541 6.002463 43 H 7.401516 2.561709 4.515669 5.770538 5.364237 44 H 4.167246 2.329814 6.138728 3.368288 2.073794 45 H 3.535553 3.853359 6.732932 2.713701 2.048887 46 H 4.205885 4.587222 5.504357 2.655934 5.176591 47 H 3.490529 4.299816 6.608929 3.966087 5.943080 48 H 4.632439 3.372688 4.917771 3.377440 5.200107 6 7 8 9 10 6 N 0.000000 7 N 2.260300 0.000000 8 N 4.506096 6.450111 0.000000 9 N 9.199082 11.277641 7.614814 0.000000 10 C 1.321648 1.358673 5.779807 9.976981 0.000000 11 C 2.201706 1.324817 5.676400 11.336527 2.090459 12 C 2.435166 3.598545 3.401728 10.024317 3.473450 13 C 3.275638 4.342351 2.951999 9.946171 4.239390 14 C 4.613847 5.840531 2.471418 10.022722 5.702244 15 C 5.733851 6.828503 3.168110 10.349259 6.726652 16 C 4.756591 6.433806 1.304953 8.878220 6.010915 17 C 6.086784 8.088111 2.305916 7.756218 7.408229 18 C 5.306501 7.407748 1.376900 6.853141 6.607572 19 C 8.269840 10.404576 6.468149 1.164002 9.132472 20 C 5.691357 7.907394 2.455818 5.386432 6.912566 21 C 6.583725 8.837624 3.725080 4.829485 7.775221 22 C 7.300058 9.553670 4.868261 3.507267 8.384200 23 C 7.227549 9.424184 5.073406 2.591751 8.208531 24 C 6.426239 8.558456 4.240542 3.507722 7.395715 25 C 5.607923 7.760277 2.860701 4.829602 6.706979 26 C 3.954288 4.218814 4.398622 11.253041 4.535563 27 C 4.279538 4.241249 5.149895 11.382190 4.581171 28 C 5.340370 4.759441 6.502809 12.685747 5.386459 29 C 6.042870 5.233950 7.183334 13.796277 6.080917 30 C 5.819418 5.214108 6.668177 13.698622 6.048187 31 C 4.846147 4.727253 5.341038 12.493561 5.326926 32 H 2.102106 2.152643 6.407076 9.696338 1.082047 33 H 3.228972 2.153300 6.150170 12.268035 3.150160 34 H 3.275263 5.014353 1.855912 8.085364 4.388896 35 H 5.075062 6.070883 3.318274 10.922354 6.110036 36 H 6.956702 8.990199 3.350474 7.719063 8.270636 37 H 6.944332 9.166950 4.067719 5.634572 8.168716 38 H 8.120304 10.367256 5.827310 3.491589 9.179896 39 H 6.692668 8.699467 4.882245 3.492913 7.534097 40 H 5.219607 7.243457 2.518386 5.644502 6.281709 41 H 4.070915 4.319161 4.890569 10.556676 4.381472 42 H 6.979257 5.938448 8.258127 14.790625 6.887097 43 H 6.626244 5.906333 7.434912 14.625413 6.834373 44 H 3.263739 3.972411 4.106180 10.959021 4.130543 45 H 2.531771 4.204990 2.824468 9.212107 3.768990 46 H 5.651870 6.873804 2.974974 9.610168 6.624739 47 H 6.648515 7.830835 3.485562 10.570297 7.705500 48 H 6.038431 6.780975 4.168513 11.294557 6.878548 11 12 13 14 15 11 C 0.000000 12 C 2.516387 0.000000 13 C 3.321619 1.555646 0.000000 14 C 4.737923 2.547540 1.564639 0.000000 15 C 5.794963 3.915665 2.555623 1.532991 0.000000 16 C 5.446337 2.991366 2.516677 1.503795 2.483650 17 C 7.242632 4.802953 4.802091 3.916999 4.687219 18 C 6.698526 4.403804 4.246571 3.665805 4.351259 19 C 10.376197 8.948626 8.863395 8.891226 9.247590 20 C 7.412106 5.374686 5.245728 4.921207 5.476658 21 C 8.400062 6.401590 6.483415 6.133384 6.774062 22 C 9.274247 7.475902 7.542955 7.328219 7.886664 23 C 9.265924 7.667124 7.570534 7.518090 7.921429 24 C 8.383688 6.839864 6.549073 6.576925 6.855266 25 C 7.413324 5.651639 5.302191 5.217647 5.545528 26 C 3.175117 2.503641 1.520093 2.533590 2.973299 27 C 3.544276 3.559669 2.531211 3.634494 3.673638 28 C 4.169418 4.692169 3.805299 4.784052 4.667546 29 C 4.479311 5.051427 4.348413 5.132417 5.087677 30 C 4.189482 4.370791 3.844711 4.418005 4.601582 31 C 3.543613 3.096698 2.556441 3.109860 3.565188 32 H 3.135898 4.461052 5.164398 6.609725 7.580847 33 H 1.080317 2.846239 3.523176 4.792229 5.788602 34 H 4.379532 2.667489 1.917897 2.465952 3.083511 35 H 4.844307 2.725201 2.169075 1.092374 2.153973 36 H 8.169716 5.758286 5.861536 4.955058 5.690903 37 H 8.646562 6.550100 6.777690 6.302763 7.057802 38 H 10.111575 8.330506 8.502368 8.260078 8.869278 39 H 8.631261 7.302976 6.893586 7.052382 7.191587 40 H 6.868070 5.182987 4.598359 4.594948 4.764357 41 H 3.857433 3.806370 2.727738 3.882648 3.847087 42 H 5.303516 6.096513 5.432907 6.185663 6.056343 43 H 4.855312 5.055074 4.695124 5.090181 5.306092 44 H 2.730782 1.089536 2.196855 2.809119 4.210506 45 H 3.311039 1.090082 2.182027 2.761452 4.207835 46 H 5.996010 4.235784 2.784981 2.169277 1.092580 47 H 6.754138 4.711238 3.507929 2.169546 1.092486 48 H 5.727532 4.216420 2.812320 2.172057 1.093250 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.228187 1.371357 0.000000 19 C 7.723750 6.605903 5.689144 0.000000 20 C 3.591511 2.534835 1.466797 4.222435 0.000000 21 C 4.716605 3.030215 2.500686 3.714822 1.404400 22 C 5.971772 4.408260 3.771477 2.450095 2.424426 23 C 6.313142 5.202406 4.261398 1.427754 2.794682 24 C 5.534891 4.943571 3.761226 2.448947 2.426152 25 C 4.151950 3.761092 2.483288 3.713618 1.404433 26 C 3.856785 6.234620 5.726701 10.201306 6.714189 27 C 4.868459 7.218344 6.512770 10.398529 7.300947 28 C 6.127843 8.519778 7.870663 11.725703 8.683156 29 C 6.580267 8.991877 8.528969 12.796026 9.495802 30 C 5.872116 8.227389 7.949537 12.644594 9.058439 31 C 4.523759 6.858780 6.594943 11.416521 7.732227 32 H 6.802227 8.020075 7.130716 8.946332 7.228663 33 H 5.703979 7.636599 7.225792 11.276801 8.088274 34 H 2.391718 4.111425 3.092738 7.019247 3.698416 35 H 2.119855 4.271123 4.331749 9.777480 5.694218 36 H 3.492512 1.081264 2.216333 6.608732 2.942541 37 H 4.824543 2.746212 2.729444 4.581996 2.165414 38 H 6.860225 5.073834 4.646630 2.676056 3.408578 39 H 6.177650 5.882438 4.631841 2.674749 3.410820 40 H 3.775104 4.030168 2.685638 4.588698 2.155830 41 H 4.886471 7.106080 6.225556 9.616365 6.823361 42 H 7.647116 10.062263 9.607275 13.807879 10.566316 43 H 6.520221 8.798608 8.660999 13.552993 9.846590 44 H 3.396348 5.154737 5.024555 9.866721 6.137866 45 H 2.609460 3.962472 3.582044 8.123577 4.512519 46 H 2.760209 4.793520 4.177467 8.545277 5.068107 47 H 2.703690 4.521546 4.425733 9.458935 5.611268 48 H 3.437716 5.723015 5.403063 10.210081 6.515934 21 22 23 24 25 21 C 0.000000 22 C 1.385769 0.000000 23 C 2.410714 1.404138 0.000000 24 C 2.797883 2.436107 1.403064 0.000000 25 C 2.422052 2.795518 2.409052 1.386353 0.000000 26 C 7.982587 9.011563 8.951728 7.848147 6.650197 27 C 8.624899 9.514621 9.252151 8.036528 6.971597 28 C 10.010684 10.897486 10.606929 9.368291 8.331320 29 C 10.790688 11.779011 11.613541 10.426799 9.305590 30 C 10.291669 11.384442 11.383379 10.289008 9.073072 31 C 8.939867 10.059934 10.123955 9.082953 7.831483 32 H 8.001887 8.444343 8.164884 7.405423 6.906646 33 H 9.106851 10.067130 10.114738 9.212631 8.159942 34 H 5.017992 5.912997 5.765949 4.668723 3.477169 35 H 6.795319 8.061868 8.381401 7.527356 6.155010 36 H 2.938800 4.260332 5.276826 5.292251 4.291973 37 H 1.085078 2.134344 3.390134 3.882775 3.410193 38 H 2.147897 1.084995 2.163369 3.418730 3.880487 39 H 3.883119 3.419152 2.162620 1.085251 2.149706 40 H 3.404083 3.880046 3.393499 2.142663 1.084576 41 H 8.161573 8.934624 8.541627 7.276318 6.315891 42 H 11.867970 12.843451 12.647261 11.439739 10.342580 43 H 11.036349 12.182237 12.262588 11.211659 9.961598 44 H 7.089882 8.243642 8.555099 7.792279 6.563839 45 H 5.429973 6.523448 6.824949 6.127459 4.951395 46 H 6.430810 7.415131 7.281532 6.120430 4.890161 47 H 6.820887 7.976722 8.115944 7.141264 5.825888 48 H 7.828726 8.925709 8.908341 7.789392 6.510586 26 27 28 29 30 26 C 0.000000 27 C 1.395296 0.000000 28 C 2.409306 1.387292 0.000000 29 C 2.828799 2.432338 1.387849 0.000000 30 C 2.446011 2.789365 2.384529 1.391688 0.000000 31 C 1.396637 2.382371 2.725643 2.397912 1.386884 32 H 5.502216 5.401055 6.170819 6.958318 7.039941 33 H 3.020985 3.503074 3.868701 3.850400 3.408799 34 H 3.189978 3.615103 5.001377 5.879541 5.629471 35 H 2.776042 4.067879 5.030746 5.083114 4.116867 36 H 7.291081 8.295398 9.593063 10.037120 9.229447 37 H 8.294074 9.079224 10.454222 11.121728 10.497742 38 H 9.989181 10.535975 11.921073 12.775126 12.336546 39 H 8.067593 8.068762 9.342117 10.491753 10.497272 40 H 5.837629 6.046243 7.381685 8.400517 8.256199 41 H 2.148862 1.083045 2.148295 3.407496 3.872302 42 H 3.913404 3.410163 2.151977 1.084772 2.164248 43 H 3.414502 3.873643 3.382161 2.164133 1.084761 44 H 2.748619 3.986779 4.918056 4.973415 4.045765 45 H 3.452927 4.463170 5.682084 6.110111 5.418120 46 H 3.301326 3.661824 4.742611 5.429575 5.189404 47 H 3.982004 4.734715 5.648223 5.947509 5.362501 48 H 2.627784 3.196365 3.935176 4.218267 3.794297 31 32 33 34 35 31 C 0.000000 32 H 6.361811 0.000000 33 H 2.958805 4.167261 0.000000 34 H 4.423618 5.020610 4.946533 0.000000 35 H 2.832343 7.092796 4.693214 3.462957 0.000000 36 H 7.861753 8.835385 8.569533 5.151794 5.217113 37 H 9.120120 8.461621 9.289708 5.542633 6.812276 38 H 10.995950 9.197979 10.910059 6.932030 8.931693 39 H 9.371934 7.454421 9.484493 4.975979 8.064132 40 H 7.074604 6.546984 7.572697 2.725210 5.613987 41 H 3.371743 5.051291 4.094981 3.184733 4.551503 42 H 3.391780 7.713659 4.612980 6.935917 6.092494 43 H 2.139003 7.846280 3.933358 6.549543 4.585179 44 H 2.812547 5.168597 2.685922 3.641181 2.539768 45 H 4.101440 4.620351 3.791718 2.552816 3.034781 46 H 4.203393 7.369918 6.147078 2.677293 3.062702 47 H 4.370371 8.560711 6.707924 3.894388 2.506158 48 H 2.992255 7.773430 5.561060 3.753418 2.479393 36 37 38 39 40 36 H 0.000000 37 H 2.324347 0.000000 38 H 4.723568 2.458730 0.000000 39 H 6.305355 4.967993 4.314957 0.000000 40 H 4.760600 4.307115 4.965031 2.473467 0.000000 41 H 8.181657 8.726100 9.976204 7.207942 5.350463 42 H 11.104296 12.205931 13.844698 11.461374 9.417167 43 H 9.753534 11.160622 13.104770 11.470625 9.183290 44 H 6.044590 7.098693 9.046298 8.311574 6.134740 45 H 4.860968 5.524929 7.332888 6.705055 4.661458 46 H 5.807494 6.871397 8.443464 6.343123 4.002299 47 H 5.418196 7.013117 8.912237 7.551375 5.152183 48 H 6.725807 8.117283 9.919556 8.046439 5.663096 41 42 43 44 45 41 H 0.000000 42 H 4.294331 0.000000 43 H 4.956668 2.519961 0.000000 44 H 4.475765 5.969743 4.526212 0.000000 45 H 4.539301 7.165691 6.074619 1.769575 0.000000 46 H 3.526241 6.388872 6.016939 4.765360 4.445894 47 H 4.925841 6.866013 5.930121 4.890765 4.865040 48 H 3.584311 5.121790 4.481639 4.382816 4.745932 46 47 48 46 H 0.000000 47 H 1.775436 0.000000 48 H 1.775774 1.772062 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308477 0.0733141 0.0659008 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.3372291347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3130.2829298178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.037860 0.000146 -0.004559 Rot= 0.999999 -0.000341 -0.000570 0.001049 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 4.44D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2259 861. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2800 2682. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26332105 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000537162 0.001054667 -0.000332482 2 9 -0.000998994 0.000619778 0.000463650 3 9 -0.001779156 0.000516675 0.000796142 4 8 -0.003179707 0.000446609 0.000738595 5 7 -0.000009803 -0.001598587 0.001677891 6 7 -0.000442204 -0.001456447 0.000914119 7 7 -0.001721226 -0.000157270 -0.000708487 8 7 -0.000353426 0.001270802 0.000390886 9 7 -0.000862695 0.000704796 -0.000913540 10 6 -0.002461924 0.000250190 -0.001386188 11 6 0.002965867 0.001891806 0.000233672 12 6 0.001890599 -0.000251817 -0.000431565 13 6 0.000809422 0.000010748 0.000510897 14 6 0.000918626 -0.000086471 0.000378093 15 6 -0.000071000 -0.000344820 0.000326282 16 6 0.000661998 -0.000544834 -0.000835255 17 6 -0.000020344 -0.000335241 -0.000064868 18 6 0.000575175 -0.000034851 -0.000196739 19 6 0.001352836 -0.001237674 0.001659566 20 6 0.000526187 -0.000111789 0.000200009 21 6 0.000638378 -0.000424225 -0.001082457 22 6 0.000458145 -0.000082919 -0.001283153 23 6 0.000073578 0.000145792 -0.000020473 24 6 -0.001288287 0.000456256 0.000928964 25 6 -0.000885549 0.000251125 0.000280620 26 6 0.000275355 -0.000095096 -0.000755705 27 6 -0.000306446 -0.000021081 0.000366829 28 6 0.001707595 -0.000341981 -0.000951550 29 6 0.000123521 -0.000166212 -0.000037143 30 6 0.000059927 -0.000139587 0.000276199 31 6 0.000970397 0.000166341 -0.000392603 32 1 -0.000319289 -0.000046378 -0.000175321 33 1 0.000201318 0.000021713 -0.000501771 34 1 0.001446190 -0.000654131 -0.000988523 35 1 -0.000267192 0.000367478 -0.000081903 36 1 0.000161142 -0.000128597 -0.000127092 37 1 -0.000203218 0.000291113 -0.000176657 38 1 0.000478929 -0.000198685 0.000081190 39 1 0.000075100 -0.000004932 0.000429705 40 1 -0.000347003 0.000383788 -0.000174080 41 1 -0.000010893 0.000219455 0.000219705 42 1 0.000223843 -0.000106000 0.000118440 43 1 -0.000187831 0.000011839 0.000129775 44 1 -0.000447083 0.000358063 -0.000691667 45 1 0.000033459 -0.000493488 0.000871146 46 1 0.000188267 0.000272863 0.000045634 47 1 -0.000184068 -0.000444157 0.000033284 48 1 0.000068645 -0.000204625 0.000237930 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179707 RMS 0.000789745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003279528 RMS 0.000619489 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= -1.52D-04 DEPred=-4.25D-04 R= 3.58D-01 Trust test= 3.58D-01 RLast= 2.74D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00509 0.00637 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 0.02559 0.04349 0.04550 Eigenvalues --- 0.04966 0.05389 0.05564 0.05596 0.05633 Eigenvalues --- 0.05905 0.06709 0.07476 0.09427 0.12428 Eigenvalues --- 0.15421 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16353 0.16410 Eigenvalues --- 0.17516 0.19006 0.20844 0.21844 0.22042 Eigenvalues --- 0.22344 0.22637 0.23233 0.23497 0.23722 Eigenvalues --- 0.23727 0.24316 0.24618 0.24926 0.24985 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25112 Eigenvalues --- 0.26330 0.27349 0.28651 0.29177 0.29832 Eigenvalues --- 0.30559 0.31507 0.33309 0.34358 0.34442 Eigenvalues --- 0.34460 0.34581 0.34693 0.34801 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35440 Eigenvalues --- 0.35634 0.35865 0.35889 0.35950 0.36117 Eigenvalues --- 0.38203 0.40855 0.41358 0.41748 0.42342 Eigenvalues --- 0.42823 0.43041 0.44669 0.45353 0.46277 Eigenvalues --- 0.46564 0.46741 0.46848 0.46887 0.47541 Eigenvalues --- 0.47747 0.47887 0.48210 0.49578 0.52138 Eigenvalues --- 0.52608 0.53527 0.54316 0.55956 0.59594 Eigenvalues --- 0.63344 0.64099 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.87257091D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39460 0.28172 0.24735 0.07634 Iteration 1 RMS(Cart)= 0.05845586 RMS(Int)= 0.00030668 Iteration 2 RMS(Cart)= 0.00094954 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27882 0.00006 0.00275 -0.00107 0.00167 3.28049 R2 3.23844 0.00060 0.00128 0.00049 0.00177 3.24022 R3 2.55873 0.00122 0.00200 0.00031 0.00230 2.56104 R4 2.54932 -0.00200 -0.00408 -0.00016 -0.00424 2.54508 R5 2.66022 -0.00135 -0.00384 0.00005 -0.00379 2.65643 R6 1.85305 -0.00088 -0.00353 0.00049 -0.00304 1.85002 R7 2.55131 -0.00148 -0.00001 -0.00136 -0.00137 2.54994 R8 2.53750 0.00173 0.00231 0.00092 0.00323 2.54073 R9 2.73169 -0.00209 -0.00386 -0.00072 -0.00457 2.72712 R10 2.49755 -0.00013 -0.00029 -0.00005 -0.00034 2.49721 R11 2.56752 -0.00032 -0.00035 -0.00021 -0.00055 2.56697 R12 2.50354 -0.00328 -0.00287 -0.00171 -0.00458 2.49896 R13 2.46600 -0.00079 -0.00153 0.00005 -0.00148 2.46452 R14 2.60196 -0.00077 -0.00062 -0.00039 -0.00101 2.60096 R15 2.19965 -0.00143 -0.00066 -0.00026 -0.00092 2.19873 R16 2.04477 -0.00036 -0.00023 -0.00048 -0.00071 2.04407 R17 2.04150 0.00024 0.00036 0.00009 0.00046 2.04196 R18 2.93974 -0.00132 -0.00057 -0.00103 -0.00160 2.93815 R19 2.05892 0.00073 0.00077 0.00070 0.00147 2.06039 R20 2.05996 0.00096 0.00096 0.00039 0.00135 2.06130 R21 2.95674 -0.00154 -0.00188 -0.00033 -0.00221 2.95453 R22 2.87256 -0.00002 0.00095 -0.00101 -0.00005 2.87251 R23 2.89693 0.00016 -0.00017 0.00026 0.00009 2.89702 R24 2.84176 -0.00166 -0.00173 -0.00097 -0.00270 2.83906 R25 2.06429 0.00044 0.00072 0.00019 0.00091 2.06520 R26 2.06468 -0.00000 -0.00020 -0.00006 -0.00027 2.06441 R27 2.06450 0.00040 0.00030 0.00041 0.00070 2.06520 R28 2.06594 -0.00029 -0.00000 -0.00024 -0.00024 2.06570 R29 2.59149 0.00020 0.00011 0.00009 0.00020 2.59169 R30 2.04329 -0.00016 -0.00014 -0.00020 -0.00033 2.04296 R31 2.77184 -0.00010 -0.00010 0.00011 0.00001 2.77185 R32 2.69806 0.00100 0.00096 0.00073 0.00169 2.69975 R33 2.65393 -0.00115 -0.00098 -0.00077 -0.00175 2.65218 R34 2.65399 -0.00152 -0.00104 -0.00108 -0.00211 2.65188 R35 2.61872 0.00033 -0.00020 0.00040 0.00020 2.61892 R36 2.05050 0.00021 0.00041 0.00012 0.00053 2.05103 R37 2.65344 -0.00118 -0.00064 -0.00099 -0.00163 2.65181 R38 2.05034 0.00001 0.00021 -0.00007 0.00014 2.05048 R39 2.65141 -0.00083 -0.00071 -0.00060 -0.00131 2.65009 R40 2.61983 0.00048 -0.00009 0.00050 0.00041 2.62024 R41 2.05083 -0.00010 0.00013 -0.00019 -0.00006 2.05077 R42 2.04955 0.00013 0.00015 0.00002 0.00017 2.04972 R43 2.63673 -0.00057 -0.00012 -0.00059 -0.00072 2.63601 R44 2.63926 0.00013 -0.00021 0.00024 0.00003 2.63929 R45 2.62160 -0.00004 0.00052 -0.00030 0.00023 2.62183 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 2.62083 -0.00033 -0.00031 -0.00016 -0.00047 2.62036 R51 2.04990 0.00009 0.00013 0.00006 0.00019 2.05009 A1 1.56612 -0.00068 -0.00106 -0.00058 -0.00166 1.56447 A2 1.84030 0.00293 0.00517 0.00381 0.00897 1.84927 A3 1.91446 0.00077 -0.00093 0.00231 0.00139 1.91585 A4 2.11404 -0.00065 -0.00294 -0.00101 -0.00394 2.11010 A5 2.25028 -0.00012 0.00331 -0.00106 0.00226 2.25254 A6 1.79027 -0.00205 0.00038 -0.00462 -0.00424 1.78603 A7 1.78603 -0.00082 0.00119 -0.00331 -0.00213 1.78391 A8 1.96074 0.00020 0.00004 0.00052 0.00054 1.96128 A9 2.00665 0.00196 -0.00050 0.00507 0.00457 2.01122 A10 2.12338 -0.00099 0.00054 -0.00269 -0.00215 2.12123 A11 2.15312 -0.00097 -0.00003 -0.00238 -0.00241 2.15071 A12 1.92732 0.00015 -0.00015 0.00054 0.00038 1.92771 A13 2.14273 0.00026 -0.00032 0.00111 0.00080 2.14353 A14 2.21299 -0.00041 0.00053 -0.00165 -0.00111 2.21188 A15 1.94193 0.00039 -0.00172 0.00203 0.00032 1.94225 A16 1.90187 -0.00002 0.00353 -0.00110 0.00244 1.90431 A17 1.86705 -0.00012 -0.00109 -0.00115 -0.00224 1.86481 A18 1.93865 -0.00031 -0.00245 -0.00016 -0.00261 1.93604 A19 1.91765 -0.00023 0.00101 -0.00102 -0.00001 1.91764 A20 1.89471 0.00030 0.00085 0.00135 0.00220 1.89691 A21 1.91467 0.00086 0.00231 -0.00049 0.00184 1.91651 A22 1.93518 -0.00049 -0.00522 0.00147 -0.00374 1.93144 A23 1.87375 -0.00054 0.00021 -0.00148 -0.00127 1.87248 A24 1.91045 -0.00108 -0.00050 0.00046 -0.00004 1.91041 A25 1.90190 -0.00009 -0.00049 0.00018 -0.00031 1.90160 A26 1.92734 0.00137 0.00377 -0.00020 0.00356 1.93090 A27 1.94042 0.00080 -0.00126 0.00103 -0.00022 1.94020 A28 1.92319 -0.00176 -0.00713 0.00043 -0.00670 1.91649 A29 1.88717 0.00037 0.00310 -0.00059 0.00251 1.88967 A30 1.91528 0.00053 0.00101 -0.00155 -0.00052 1.91477 A31 1.90426 -0.00005 0.00336 0.00067 0.00404 1.90830 A32 1.89260 0.00010 0.00104 0.00001 0.00105 1.89364 A33 1.92503 -0.00051 -0.00261 -0.00021 -0.00282 1.92221 A34 1.92550 0.00038 0.00192 0.00075 0.00267 1.92817 A35 1.92818 0.00019 0.00004 -0.00006 -0.00002 1.92816 A36 1.89697 0.00004 0.00090 -0.00025 0.00066 1.89762 A37 1.89652 0.00000 -0.00109 -0.00042 -0.00150 1.89502 A38 1.89083 -0.00011 0.00085 0.00018 0.00103 1.89185 A39 1.98077 0.00053 0.00049 0.00041 0.00091 1.98168 A40 2.15368 0.00007 -0.00176 0.00089 -0.00083 2.15284 A41 2.14859 -0.00059 0.00134 -0.00132 0.00006 2.14865 A42 1.92591 0.00021 -0.00005 0.00078 0.00072 1.92663 A43 2.10719 0.00003 0.00151 -0.00042 0.00109 2.10828 A44 2.24977 -0.00024 -0.00147 -0.00029 -0.00176 2.24801 A45 1.99105 -0.00025 0.00063 -0.00111 -0.00048 1.99058 A46 2.08415 -0.00021 -0.00090 0.00054 -0.00036 2.08379 A47 2.20793 0.00046 0.00026 0.00055 0.00082 2.20875 A48 2.11402 0.00048 0.00098 0.00033 0.00132 2.11534 A49 2.08958 -0.00012 -0.00051 0.00037 -0.00014 2.08943 A50 2.07958 -0.00036 -0.00048 -0.00070 -0.00117 2.07841 A51 2.10600 0.00028 0.00029 0.00047 0.00075 2.10675 A52 2.10024 -0.00045 -0.00116 -0.00073 -0.00189 2.09835 A53 2.07682 0.00017 0.00085 0.00025 0.00110 2.07792 A54 2.08663 0.00047 0.00101 0.00054 0.00155 2.08818 A55 2.09914 0.00030 0.00136 0.00059 0.00195 2.10109 A56 2.09738 -0.00077 -0.00238 -0.00113 -0.00350 2.09388 A57 2.09098 0.00036 0.00053 0.00049 0.00102 2.09200 A58 2.09066 0.00072 0.00158 0.00075 0.00233 2.09300 A59 2.10154 -0.00108 -0.00211 -0.00124 -0.00336 2.09818 A60 2.08487 0.00076 0.00170 0.00090 0.00260 2.08747 A61 2.09739 -0.00081 -0.00230 -0.00113 -0.00343 2.09396 A62 2.10091 0.00005 0.00060 0.00023 0.00083 2.10175 A63 2.10772 -0.00007 -0.00042 0.00004 -0.00038 2.10734 A64 2.08519 -0.00048 -0.00163 -0.00061 -0.00224 2.08295 A65 2.09022 0.00055 0.00206 0.00058 0.00264 2.09286 A66 2.10218 -0.00069 -0.00048 -0.00154 -0.00203 2.10015 A67 2.13600 0.00037 0.00001 0.00086 0.00086 2.13686 A68 2.04458 0.00031 0.00036 0.00057 0.00093 2.04551 A69 2.09369 -0.00002 0.00052 -0.00030 0.00022 2.09392 A70 2.08928 -0.00018 -0.00135 -0.00001 -0.00136 2.08792 A71 2.10021 0.00019 0.00082 0.00031 0.00113 2.10134 A72 2.06854 0.00031 0.00169 -0.00004 0.00165 2.07019 A73 2.07767 -0.00022 -0.00017 -0.00027 -0.00043 2.07724 A74 2.13697 -0.00009 -0.00152 0.00031 -0.00121 2.13576 A75 2.06228 0.00007 0.00112 -0.00016 0.00096 2.06324 A76 2.10310 -0.00029 -0.00228 -0.00001 -0.00229 2.10081 A77 2.11780 0.00022 0.00116 0.00017 0.00133 2.11913 A78 2.08236 0.00002 -0.00020 0.00015 -0.00005 2.08231 A79 2.11762 0.00020 0.00119 0.00013 0.00132 2.11894 A80 2.08320 -0.00023 -0.00099 -0.00028 -0.00127 2.08193 A81 2.08153 0.00047 0.00075 0.00078 0.00153 2.08306 A82 2.05514 -0.00018 -0.00047 -0.00024 -0.00071 2.05442 A83 2.14646 -0.00030 -0.00027 -0.00056 -0.00083 2.14562 A84 3.13967 0.00020 0.00065 0.00384 0.00449 3.14416 A85 3.14574 -0.00026 -0.00289 -0.00153 -0.00442 3.14132 D1 0.00945 -0.00047 -0.00505 -0.00470 -0.00975 -0.00029 D2 3.13254 0.00002 0.00881 -0.00565 0.00317 3.13571 D3 0.00146 0.00038 0.00315 0.00451 0.00766 0.00913 D4 -3.11578 0.00021 0.00360 0.00219 0.00578 -3.11000 D5 1.30272 -0.00011 -0.02788 0.00388 -0.02400 1.27872 D6 -0.80947 0.00099 -0.02541 0.00268 -0.02274 -0.83221 D7 -2.91616 -0.00005 -0.02707 0.00298 -0.02409 -2.94025 D8 0.00764 0.00008 0.00106 0.00095 0.00201 0.00966 D9 3.05709 0.00007 -0.00418 0.00342 -0.00079 3.05630 D10 -0.00966 -0.00007 -0.00068 -0.00129 -0.00197 -0.01163 D11 -3.13418 -0.00024 -0.00529 -0.00134 -0.00663 -3.14082 D12 -3.04982 -0.00002 0.00560 -0.00403 0.00156 -3.04826 D13 0.10884 -0.00019 0.00098 -0.00408 -0.00311 0.10574 D14 -1.55919 0.00003 -0.00936 0.00463 -0.00473 -1.56393 D15 2.58060 0.00018 -0.00755 0.00424 -0.00332 2.57728 D16 0.53541 -0.00010 -0.00980 0.00384 -0.00596 0.52945 D17 1.47080 0.00005 -0.01609 0.00781 -0.00829 1.46251 D18 -0.67260 0.00020 -0.01428 0.00742 -0.00687 -0.67947 D19 -2.71779 -0.00008 -0.01654 0.00702 -0.00951 -2.72730 D20 -0.00341 -0.00009 -0.00114 -0.00037 -0.00152 -0.00493 D21 3.12866 0.00002 -0.00039 0.00043 0.00003 3.12869 D22 -0.00211 0.00005 0.00075 -0.00035 0.00041 -0.00170 D23 -3.13400 -0.00006 -0.00002 -0.00116 -0.00118 -3.13517 D24 0.00696 0.00000 -0.00001 0.00094 0.00093 0.00788 D25 3.13063 0.00019 0.00482 0.00103 0.00584 3.13647 D26 -0.01769 0.00041 0.00548 0.00350 0.00898 -0.00871 D27 -3.14084 -0.00008 -0.00834 0.00442 -0.00389 3.13845 D28 0.01910 -0.00012 -0.00300 0.00007 -0.00292 0.01617 D29 -3.13188 -0.00018 -0.00336 -0.00161 -0.00497 -3.13685 D30 0.95389 0.00009 -0.00681 -0.00927 -0.01608 0.93781 D31 3.08094 -0.00067 -0.01211 -0.00746 -0.01957 3.06137 D32 -1.09287 0.00030 -0.00810 -0.00732 -0.01542 -1.10829 D33 3.07600 0.00011 -0.00518 -0.00938 -0.01457 3.06143 D34 -1.08014 -0.00065 -0.01049 -0.00757 -0.01806 -1.09820 D35 1.02923 0.00032 -0.00648 -0.00742 -0.01391 1.01533 D36 -1.11047 0.00014 -0.00504 -0.00846 -0.01350 -1.12397 D37 1.01657 -0.00062 -0.01034 -0.00665 -0.01699 0.99959 D38 3.12595 0.00035 -0.00633 -0.00650 -0.01284 3.11311 D39 -1.08900 0.00086 0.04165 0.00359 0.04524 -1.04376 D40 1.03846 0.00086 0.03729 0.00261 0.03989 1.07835 D41 3.10418 0.00020 0.03630 0.00252 0.03882 -3.14019 D42 3.07950 0.00081 0.04242 0.00295 0.04538 3.12488 D43 -1.07622 0.00082 0.03806 0.00197 0.04003 -1.03620 D44 0.98950 0.00016 0.03707 0.00188 0.03896 1.02845 D45 0.98564 0.00075 0.04099 0.00256 0.04356 1.02920 D46 3.11310 0.00076 0.03663 0.00159 0.03821 -3.13187 D47 -1.10436 0.00009 0.03564 0.00149 0.03714 -1.06722 D48 -0.03535 -0.00020 -0.00271 0.00967 0.00695 -0.02840 D49 3.13860 0.00002 0.00087 0.01398 0.01484 -3.12974 D50 2.03721 0.00047 -0.00010 0.00835 0.00825 2.04546 D51 -1.07203 0.00069 0.00348 0.01266 0.01615 -1.05588 D52 -2.14699 -0.00007 0.00130 0.00891 0.01021 -2.13678 D53 1.02697 0.00015 0.00488 0.01322 0.01810 1.04506 D54 1.02223 -0.00087 -0.01012 -0.00192 -0.01204 1.01019 D55 3.11811 -0.00090 -0.00944 -0.00189 -0.01133 3.10678 D56 -1.07482 -0.00067 -0.00712 -0.00123 -0.00834 -1.08316 D57 -1.10982 0.00045 -0.00100 -0.00209 -0.00310 -1.11292 D58 0.98606 0.00042 -0.00033 -0.00206 -0.00239 0.98367 D59 3.07632 0.00066 0.00200 -0.00140 0.00059 3.07691 D60 3.10204 0.00005 -0.00491 -0.00159 -0.00649 3.09554 D61 -1.08527 0.00002 -0.00423 -0.00155 -0.00578 -1.09105 D62 1.00499 0.00025 -0.00191 -0.00089 -0.00280 1.00219 D63 2.36137 -0.00029 0.00107 -0.00494 -0.00387 2.35750 D64 -0.80048 0.00026 0.01624 -0.00597 0.01028 -0.79021 D65 -1.77952 -0.00009 -0.00449 -0.00440 -0.00889 -1.78842 D66 1.34180 0.00045 0.01068 -0.00543 0.00525 1.34706 D67 0.29899 0.00021 0.00081 -0.00449 -0.00368 0.29531 D68 -2.86287 0.00076 0.01598 -0.00551 0.01047 -2.85240 D69 -0.01162 -0.00023 -0.00085 -0.00359 -0.00444 -0.01605 D70 3.14014 -0.00016 -0.00044 -0.00176 -0.00221 3.13793 D71 3.10308 -0.00004 -0.00128 -0.00102 -0.00231 3.10077 D72 -0.02834 0.00004 -0.00088 0.00080 -0.00008 -0.02842 D73 2.84912 0.00009 0.00007 0.00166 0.00173 2.85084 D74 -0.28899 0.00007 -0.00048 0.00136 0.00089 -0.28811 D75 -0.30313 0.00001 -0.00035 -0.00026 -0.00061 -0.30374 D76 2.84194 -0.00000 -0.00089 -0.00056 -0.00145 2.84049 D77 3.13597 -0.00004 -0.00208 -0.00006 -0.00214 3.13383 D78 -0.02269 -0.00009 -0.00364 -0.00066 -0.00431 -0.02700 D79 -0.00908 -0.00003 -0.00154 0.00024 -0.00130 -0.01038 D80 3.11544 -0.00008 -0.00310 -0.00037 -0.00347 3.11197 D81 -3.13946 0.00005 0.00204 0.00019 0.00223 -3.13723 D82 -0.00898 0.00011 0.00343 0.00061 0.00404 -0.00494 D83 0.00554 0.00003 0.00150 -0.00010 0.00140 0.00695 D84 3.13603 0.00010 0.00289 0.00032 0.00321 3.13924 D85 0.00701 -0.00001 0.00015 -0.00027 -0.00011 0.00690 D86 3.13916 -0.00002 -0.00020 -0.00047 -0.00067 3.13849 D87 -3.11774 0.00005 0.00172 0.00034 0.00206 -3.11568 D88 0.01441 0.00004 0.00136 0.00014 0.00150 0.01591 D89 3.13654 0.00003 0.00149 -0.00014 0.00135 3.13789 D90 -0.00135 0.00004 0.00130 0.00016 0.00146 0.00010 D91 0.00438 0.00004 0.00182 0.00005 0.00187 0.00626 D92 -3.13351 0.00005 0.00163 0.00035 0.00199 -3.13153 D93 -3.14003 -0.00002 -0.00152 0.00028 -0.00124 -3.14127 D94 0.00685 -0.00006 -0.00221 -0.00018 -0.00239 0.00445 D95 -0.00213 -0.00003 -0.00134 -0.00002 -0.00136 -0.00349 D96 -3.13844 -0.00007 -0.00202 -0.00048 -0.00251 -3.14095 D97 -0.00001 -0.00000 -0.00008 -0.00001 -0.00009 -0.00010 D98 -3.13047 -0.00006 -0.00145 -0.00042 -0.00187 -3.13234 D99 3.13629 0.00003 0.00061 0.00045 0.00106 3.13735 D100 0.00584 -0.00003 -0.00077 0.00004 -0.00073 0.00511 D101 -3.10503 0.00004 0.00137 0.00162 0.00299 -3.10204 D102 0.03473 -0.00000 -0.00167 0.00157 -0.00010 0.03463 D103 0.00585 -0.00016 -0.00203 -0.00247 -0.00450 0.00135 D104 -3.13757 -0.00021 -0.00507 -0.00252 -0.00759 3.13803 D105 -0.02581 0.00001 -0.00278 0.00118 -0.00161 -0.02742 D106 3.10396 -0.00006 -0.00208 -0.00139 -0.00347 3.10049 D107 -3.13605 0.00024 0.00071 0.00539 0.00610 -3.12995 D108 -0.00628 0.00017 0.00141 0.00282 0.00424 -0.00204 D109 3.13662 0.00008 0.00134 0.00105 0.00239 3.13902 D110 -0.00179 0.00005 0.00145 0.00046 0.00190 0.00012 D111 -0.00313 0.00013 0.00441 0.00110 0.00551 0.00238 D112 -3.14154 0.00010 0.00452 0.00051 0.00502 -3.13652 D113 -3.14063 0.00004 0.00000 0.00076 0.00076 -3.13987 D114 0.00248 -0.00005 -0.00086 -0.00067 -0.00153 0.00095 D115 -0.00224 0.00007 -0.00010 0.00136 0.00125 -0.00098 D116 3.14088 -0.00002 -0.00096 -0.00008 -0.00104 3.13984 D117 0.00194 -0.00007 -0.00056 -0.00105 -0.00161 0.00033 D118 -3.14075 -0.00009 -0.00003 -0.00195 -0.00199 3.14045 D119 -3.14119 0.00002 0.00031 0.00040 0.00070 -3.14049 D120 -0.00070 0.00000 0.00083 -0.00051 0.00033 -0.00037 D121 3.13233 -0.00012 0.00059 -0.00359 -0.00300 3.12933 D122 0.00239 -0.00006 -0.00011 -0.00107 -0.00118 0.00121 D123 -0.00819 -0.00010 0.00007 -0.00271 -0.00263 -0.01082 D124 -3.13812 -0.00004 -0.00063 -0.00018 -0.00081 -3.13894 Item Value Threshold Converged? Maximum Force 0.003280 0.000002 NO RMS Force 0.000619 0.000001 NO Maximum Displacement 0.258833 0.000006 NO RMS Displacement 0.058640 0.000004 NO Predicted change in Energy=-2.459872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003028 7.953032 6.694870 2 9 0 -2.009087 10.814832 2.836487 3 9 0 2.446711 9.474716 0.040373 4 8 0 1.049828 8.390453 4.496611 5 7 0 1.091957 11.150440 5.098139 6 7 0 2.110191 10.863157 5.935678 7 7 0 2.726111 12.459654 4.454510 8 7 0 -0.527493 7.363505 6.477745 9 7 0 3.824748 4.303714 11.927275 10 6 0 3.062413 11.675210 5.511272 11 6 0 1.477187 12.093357 4.220542 12 6 0 -0.139983 10.400246 5.144538 13 6 0 -0.084864 9.165758 4.200926 14 6 0 -1.389660 8.321391 4.371195 15 6 0 -1.386897 7.104240 3.439133 16 6 0 -1.519589 7.867125 5.797330 17 6 0 -2.209497 7.266770 8.051104 18 6 0 -0.890733 7.025921 7.761676 19 6 0 3.021672 4.767244 11.224439 20 6 0 0.110943 6.450251 8.665418 21 6 0 -0.098426 6.411258 10.052638 22 6 0 0.850908 5.856653 10.896334 23 6 0 2.037859 5.335943 10.358570 24 6 0 2.263102 5.376243 8.974995 25 6 0 1.303991 5.930033 8.140726 26 6 0 0.058300 9.647013 2.766181 27 6 0 1.193590 9.321405 2.023962 28 6 0 1.338331 9.803654 0.731136 29 6 0 0.385126 10.612879 0.128870 30 6 0 -0.752780 10.944135 0.858592 31 6 0 -0.895511 10.460329 2.150226 32 1 0 4.033111 11.706542 5.987486 33 1 0 0.823033 12.481075 3.452843 34 1 0 0.854927 7.940411 5.343895 35 1 0 -2.244144 8.959034 4.131192 36 1 0 -2.751029 7.061978 8.964095 37 1 0 -1.002093 6.833132 10.480907 38 1 0 0.684882 5.831861 11.968340 39 1 0 3.182162 4.971872 8.563269 40 1 0 1.469226 5.956005 7.069033 41 1 0 1.960006 8.695713 2.464477 42 1 0 0.532303 10.973194 -0.883594 43 1 0 -1.530011 11.573986 0.438916 44 1 0 -0.968269 11.057342 4.878179 45 1 0 -0.271842 10.072522 6.176548 46 1 0 -0.511389 6.481399 3.636558 47 1 0 -2.286746 6.503308 3.592403 48 1 0 -1.358905 7.423080 2.393918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905603 0.000000 3 F 8.734845 5.428472 0.000000 4 O 4.631342 4.241532 4.794264 0.000000 5 N 5.435244 3.852815 5.497673 2.825091 0.000000 6 N 5.932134 5.155170 6.065940 3.051156 1.349371 7 N 7.625739 5.267403 5.335965 4.401147 2.190607 8 N 2.554008 5.231208 7.398842 2.732665 4.343594 9 N 9.344202 12.612325 13.035977 8.922802 10.049025 10 C 7.214229 5.797831 5.928912 3.983675 2.080567 11 C 6.583079 3.962871 5.027033 3.737693 1.344497 12 C 4.073011 2.998755 5.796559 2.423784 1.443128 13 C 4.025686 2.878155 4.880013 1.405722 2.475654 14 C 2.852738 2.992702 5.899485 2.443686 3.832804 15 C 3.732580 3.810354 5.645111 2.951310 5.026804 16 C 1.735958 4.206563 7.173453 2.927054 4.253140 17 C 1.714648 6.310400 9.525078 4.951796 5.890882 18 C 2.541535 6.313798 8.760916 4.035886 5.295011 19 C 8.183108 11.499548 12.148012 7.891735 9.055415 20 C 3.979727 7.584230 9.433695 4.693063 5.981609 21 C 4.699828 8.666887 10.775340 6.008755 6.958730 22 C 6.074531 9.885558 11.553738 6.885940 7.855020 23 C 6.758875 10.147795 11.124828 6.683472 7.897800 24 C 6.290543 9.247223 9.831514 5.532939 7.052868 25 C 4.973272 7.935534 8.915509 4.404298 6.046068 26 C 5.260789 2.375465 3.628253 2.357215 2.960873 27 C 6.426620 3.625971 2.351263 2.646003 3.578585 28 C 7.605151 4.081690 1.346797 4.032266 4.576598 29 C 7.852817 3.619977 2.356560 4.945520 5.047992 30 C 6.933431 2.346720 3.614612 4.796444 4.628108 31 C 5.601961 1.355242 4.073494 3.684325 3.621668 32 H 8.006028 6.872562 6.547203 4.703099 3.122591 33 H 6.756675 3.343227 4.829024 4.227775 2.133052 34 H 4.087679 4.769903 5.745886 0.978986 3.228136 35 H 2.856640 2.274973 6.245386 3.362598 4.106923 36 H 2.450890 7.223709 10.605217 6.014131 6.813932 37 H 4.426284 8.677853 11.308270 6.515169 7.210990 38 H 6.775657 10.746079 12.595667 7.906093 8.697853 39 H 7.115814 9.689442 9.667277 5.724618 7.385850 40 H 4.912145 7.322658 7.920787 3.566481 5.568564 41 H 6.563499 4.514727 2.592298 2.247482 3.703427 42 H 8.891179 4.508076 2.600790 5.990408 6.010471 43 H 7.376859 2.560112 4.514431 5.766744 5.363065 44 H 4.132476 2.304478 6.129532 3.366097 2.074026 45 H 3.495751 3.837324 6.737992 2.719992 2.045683 46 H 4.210373 4.654230 5.535598 2.611815 5.148484 47 H 3.498580 4.386085 6.622069 3.938480 5.939588 48 H 4.634887 3.481750 4.922509 3.340527 5.216584 6 7 8 9 10 6 N 0.000000 7 N 2.263187 0.000000 8 N 4.415743 6.375747 0.000000 9 N 9.047941 11.116141 7.615885 0.000000 10 C 1.321468 1.358380 5.693180 9.802307 0.000000 11 C 2.203583 1.322393 5.611168 11.206396 2.086569 12 C 2.429706 3.596080 3.339072 9.944462 3.466319 13 C 3.272429 4.337699 2.937336 9.930811 4.233168 14 C 4.599689 5.837099 2.469500 10.021284 5.689361 15 C 5.708925 6.828491 3.168431 10.346630 6.707003 16 C 4.708572 6.396910 1.304167 8.878968 5.964737 17 C 6.005725 8.016343 2.305201 7.759930 7.326536 18 C 5.202326 7.317401 1.376366 6.855538 6.504428 19 C 8.121696 10.251462 6.470568 1.163516 8.964482 20 C 5.560775 7.789979 2.455107 5.388848 6.779381 21 C 6.453430 8.712069 3.724344 4.831905 7.637022 22 C 7.159538 9.413453 4.867702 3.509727 8.230751 23 C 7.079358 9.277870 5.074726 2.592162 8.045640 24 C 6.274317 8.415692 4.239444 3.507851 7.232791 25 C 5.463324 7.631943 2.859140 4.830847 6.558440 26 C 3.966734 4.228312 4.396962 11.254449 4.546846 27 C 4.303334 4.254973 5.160590 11.409463 4.603719 28 C 5.367082 4.779517 6.516067 12.719479 5.415245 29 C 6.062797 5.253756 7.190237 13.814446 6.104642 30 C 5.829234 5.227821 6.666824 13.695427 6.061155 31 C 4.850378 4.735311 5.334152 12.481003 5.332704 32 H 2.100382 2.150684 6.316759 9.493491 1.081673 33 H 3.230929 2.150698 6.096185 12.153005 3.146644 34 H 3.235481 4.971507 1.878703 8.086179 4.341628 35 H 5.083511 6.087882 3.316460 10.921646 6.118969 36 H 6.873990 8.914613 3.349174 7.722002 8.185353 37 H 6.825432 9.048465 4.065938 5.638114 8.041343 38 H 7.983637 10.225062 5.827728 3.492232 9.027243 39 H 6.539159 8.553173 4.881686 3.489396 7.366395 40 H 5.076955 7.121302 2.513477 5.646332 6.137929 41 H 4.095070 4.326014 4.905991 10.597710 4.401779 42 H 7.000307 5.959673 8.266942 14.813525 6.912929 43 H 6.631044 5.918106 7.429713 14.612074 6.843201 44 H 3.260818 3.974219 4.049361 10.875398 4.126617 45 H 2.521350 4.201373 2.737673 9.117679 3.758784 46 H 5.599861 6.847626 2.975015 9.606269 6.577408 47 H 6.620594 7.832625 3.487134 10.566866 7.684017 48 H 6.034303 6.804444 4.168025 11.290952 6.880883 11 12 13 14 15 11 C 0.000000 12 C 2.517068 0.000000 13 C 3.318316 1.554800 0.000000 14 C 4.740172 2.545858 1.563471 0.000000 15 C 5.805589 3.914954 2.554501 1.533038 0.000000 16 C 5.415530 2.957390 2.508663 1.502364 2.482074 17 C 7.180584 4.748651 4.789999 3.914855 4.687576 18 C 6.620089 4.335794 4.231698 3.663677 4.351630 19 C 10.252411 8.870850 8.850267 8.891500 9.247055 20 C 7.312194 5.297360 5.229150 4.918671 5.475882 21 C 8.293501 6.324809 6.467611 6.131451 6.773392 22 C 9.157232 7.396571 7.526907 7.326153 7.885055 23 C 9.146168 7.587905 7.555794 7.517277 7.920507 24 C 8.266928 6.759277 6.531853 6.573548 6.852315 25 C 7.306463 5.571805 5.284019 5.213800 5.542979 26 C 3.180095 2.502651 1.520064 2.535731 3.001192 27 C 3.548114 3.560943 2.529396 3.630801 3.684758 28 C 4.175880 4.692488 3.804186 4.784252 4.695418 29 C 4.486222 5.047561 4.347032 5.137908 5.138916 30 C 4.194780 4.363562 3.844468 4.429761 4.669700 31 C 3.547208 3.088744 2.557036 3.122810 3.628509 32 H 3.131208 4.453278 5.158013 6.593792 7.553263 33 H 1.080558 2.849400 3.517844 4.800245 5.813289 34 H 4.346963 2.660898 1.921214 2.475775 3.058280 35 H 4.866238 2.744350 2.170274 1.092855 2.157331 36 H 8.105176 5.705314 5.849966 4.953199 5.691032 37 H 8.544528 6.476447 6.761702 6.300294 7.057489 38 H 9.993120 8.253170 8.487644 8.259424 8.868967 39 H 8.513622 7.224377 6.876931 7.049420 7.188885 40 H 6.766170 5.103383 4.576434 4.587659 4.759418 41 H 3.854978 3.807639 2.723544 3.872461 3.832036 42 H 5.310346 6.092505 5.431396 6.191834 6.110491 43 H 4.859391 5.045069 4.694755 5.105084 5.385203 44 H 2.736069 1.090312 2.194804 2.814255 4.227661 45 H 3.311923 1.090795 2.181803 2.752322 4.188972 46 H 5.982436 4.215366 2.776008 2.167170 1.092438 47 H 6.768337 4.712095 3.508165 2.171798 1.092858 48 H 5.761202 4.232635 2.815206 2.171988 1.093122 16 17 18 19 20 16 C 0.000000 17 C 2.432262 0.000000 18 C 2.227496 1.371464 0.000000 19 C 7.725661 6.609297 5.692035 0.000000 20 C 3.590557 2.535454 1.466800 4.225333 0.000000 21 C 4.716663 3.032269 2.500814 3.716304 1.403473 22 C 5.971692 4.410197 3.771815 2.450853 2.424230 23 C 6.314051 5.205048 4.263395 1.428648 2.796686 24 C 5.532703 4.942854 3.760353 2.450777 2.425101 25 C 4.149270 3.760252 2.482229 3.716422 1.403314 26 C 3.852999 6.224056 5.720643 10.204698 6.709923 27 C 4.869761 7.220040 6.521887 10.427418 7.316050 28 C 6.130592 8.520844 7.881181 11.760462 8.700840 29 C 6.580162 8.982778 8.529584 12.815400 9.501331 30 C 5.869167 8.208366 7.938766 12.643230 9.049174 31 C 4.518356 6.837086 6.579023 11.406002 7.716308 32 H 6.753500 7.933489 7.021411 8.752288 7.084018 33 H 5.680936 7.584802 7.159730 11.168478 8.003052 34 H 2.418533 4.144089 3.119180 7.024569 3.715724 35 H 2.119730 4.269739 4.330018 9.778245 5.692067 36 H 3.491863 1.081087 2.215359 6.610525 2.941820 37 H 4.824193 2.747691 2.728331 4.583821 2.163665 38 H 6.861731 5.077511 4.648049 2.673460 3.408974 39 H 6.175709 5.882079 4.631430 2.673846 3.410047 40 H 3.768637 4.026856 2.682141 4.592454 2.153521 41 H 4.888972 7.115971 6.243015 9.659034 6.849292 42 H 7.648050 10.054048 9.609718 13.831675 10.574412 43 H 6.515636 8.772640 8.643864 13.541678 9.829584 44 H 3.365453 5.096718 4.957108 9.785703 6.060789 45 H 2.562119 3.891107 3.489619 8.029596 4.411558 46 H 2.757832 4.794643 4.178158 8.543816 5.067317 47 H 2.703743 4.524252 4.427732 9.457335 5.611346 48 H 3.436016 5.722909 5.402753 10.208869 6.514489 21 22 23 24 25 21 C 0.000000 22 C 1.385873 0.000000 23 C 2.411143 1.403275 0.000000 24 C 2.794528 2.432412 1.402369 0.000000 25 C 2.419454 2.793572 2.410464 1.386572 0.000000 26 C 7.974154 9.005246 8.952561 7.851751 6.652325 27 C 8.637008 9.531051 9.276982 8.063809 6.994884 28 C 10.023124 10.915477 10.636600 9.403104 8.361109 29 C 10.787429 11.780361 11.628600 10.450027 9.325406 30 C 10.271594 11.367082 11.379327 10.294317 9.077500 31 C 8.915068 10.036843 10.111425 9.077568 7.826077 32 H 7.850802 8.273113 7.979470 7.220168 6.741854 33 H 9.013826 9.964402 10.010883 9.112991 8.069927 34 H 5.041771 5.930568 5.773175 4.662917 3.473549 35 H 6.794026 8.060475 8.381084 7.524232 6.151460 36 H 2.940181 4.261492 5.277993 5.289927 4.289805 37 H 1.085360 2.135346 3.390848 3.879664 3.407353 38 H 2.149229 1.085069 2.160518 3.414452 3.878602 39 H 3.879731 3.414787 2.159880 1.085221 2.150382 40 H 3.400983 3.878198 3.395420 2.144540 1.084667 41 H 8.187556 8.965856 8.579675 7.314205 6.348161 42 H 11.866350 12.847070 12.666157 11.467924 10.366645 43 H 11.005764 12.153775 12.249180 11.210011 9.960103 44 H 7.008406 8.159336 8.473837 7.713660 6.488195 45 H 5.334698 6.427325 6.727497 6.025968 4.847830 46 H 6.429739 7.412861 7.279848 6.117032 4.887448 47 H 6.821426 7.975615 8.114553 7.137484 5.823167 48 H 7.827425 8.923455 8.906729 7.785823 6.507381 26 27 28 29 30 26 C 0.000000 27 C 1.394917 0.000000 28 C 2.409236 1.387412 0.000000 29 C 2.827564 2.431643 1.387864 0.000000 30 C 2.445255 2.789211 2.385307 1.391782 0.000000 31 C 1.396652 2.382736 2.726735 2.397745 1.386636 32 H 5.515215 5.427826 6.205807 6.987652 7.056315 33 H 3.014669 3.487482 3.852506 3.838061 3.402280 34 H 3.192447 3.611619 4.998289 5.878714 5.632497 35 H 2.763660 4.048425 5.010777 5.066246 4.107884 36 H 7.279346 8.296414 9.592771 10.025246 9.206700 37 H 8.280058 9.084737 10.457514 11.107454 10.466683 38 H 9.981369 10.551130 11.936367 12.771884 12.313761 39 H 8.075995 8.101568 9.385528 10.525372 10.512552 40 H 5.841985 6.070802 7.415556 8.427788 8.269724 41 H 2.147669 1.083022 2.149066 3.407467 3.872142 42 H 3.912070 3.408751 2.150548 1.084699 2.165062 43 H 3.413520 3.873563 3.383320 2.165088 1.084863 44 H 2.739235 3.979155 4.908167 4.958343 4.026951 45 H 3.452630 4.467174 5.684844 6.107209 5.410330 46 H 3.332149 3.684163 4.785427 5.493336 5.262260 47 H 4.008087 4.744935 5.676293 6.001960 5.435781 48 H 2.663255 3.202457 3.963212 4.283328 3.888758 31 32 33 34 35 31 C 0.000000 32 H 6.369374 0.000000 33 H 2.955270 4.162802 0.000000 34 H 4.428718 4.969789 4.918813 0.000000 35 H 2.827884 7.099194 4.719376 3.480299 0.000000 36 H 7.837126 8.743954 8.515540 5.184633 5.216579 37 H 9.086703 8.324316 9.199132 5.573462 6.810362 38 H 10.968852 9.027354 10.804851 6.954004 8.931925 39 H 9.374311 7.260479 9.384566 4.959094 8.061362 40 H 7.076410 6.388422 7.488053 2.700247 5.606978 41 H 3.371439 5.076854 4.074130 3.175331 4.530138 42 H 3.392012 7.746302 4.600317 6.934225 6.075655 43 H 2.138084 7.858278 3.929807 6.553595 4.580487 44 H 2.793465 5.163897 2.695804 3.640906 2.566855 45 H 4.092753 4.608512 3.797163 2.551238 3.051772 46 H 4.264811 7.313103 6.149028 2.628791 3.063621 47 H 4.435473 8.529399 6.739725 3.873383 2.514497 48 H 3.082044 7.767600 5.609410 3.724386 2.482120 36 37 38 39 40 36 H 0.000000 37 H 2.326342 0.000000 38 H 4.726961 2.461886 0.000000 39 H 6.303329 4.964837 4.309349 0.000000 40 H 4.756573 4.303214 4.963246 2.476976 0.000000 41 H 8.191946 8.746793 10.007547 7.249546 5.380409 42 H 11.093009 12.192061 13.843005 11.501341 9.449565 43 H 9.722539 11.117373 13.069252 11.480313 9.193236 44 H 5.986307 7.016812 8.961526 8.236438 6.063404 45 H 4.793763 5.436398 7.241780 6.606301 4.557802 46 H 5.808245 6.870926 8.442248 6.339833 3.997595 47 H 5.420585 7.015027 8.912784 7.547434 5.147215 48 H 6.725743 8.116326 9.918598 8.043047 5.657502 41 42 43 44 45 41 H 0.000000 42 H 4.293580 0.000000 43 H 4.956569 2.522523 0.000000 44 H 4.469681 5.954563 4.504390 0.000000 45 H 4.544911 7.162643 6.062821 1.772186 0.000000 46 H 3.519199 6.457344 6.098930 4.763362 4.405122 47 H 4.910576 6.925421 6.019044 4.912313 4.845300 48 H 3.555242 5.188647 4.591440 4.419503 4.744421 46 47 48 46 H 0.000000 47 H 1.776040 0.000000 48 H 1.774598 1.772917 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327636 0.0738352 0.0660873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4155792786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.3611934344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.003202 0.001079 0.003237 Rot= 1.000000 0.000162 -0.000111 -0.000112 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2614 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3331 923. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26357080 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 0.000017384 -0.000039823 -0.000162364 2 9 -0.000356915 -0.000103723 0.000081143 3 9 -0.000315534 0.000105340 0.000140505 4 8 -0.000714007 -0.000128994 0.000491135 5 7 -0.000347984 -0.000719170 0.000124511 6 7 -0.000030732 0.000133079 -0.000222879 7 7 -0.000316102 -0.000309900 0.000141393 8 7 0.000090482 0.000060758 -0.000273120 9 7 -0.000331930 0.000149270 -0.000146261 10 6 0.000236324 0.000172402 -0.000044921 11 6 0.000123030 0.000403097 0.000186175 12 6 0.000346412 0.000029890 -0.000000927 13 6 0.000050160 0.000061327 0.000254658 14 6 0.000552110 0.000138538 0.000066259 15 6 0.000009333 -0.000009499 0.000077670 16 6 -0.000141407 0.000055525 0.000006665 17 6 0.000046684 0.000115121 0.000130803 18 6 0.000126914 -0.000117053 -0.000124074 19 6 0.000560669 -0.000250273 0.000212039 20 6 0.000114033 -0.000044771 0.000044013 21 6 0.000141104 -0.000097476 -0.000228771 22 6 0.000071904 -0.000007352 -0.000337349 23 6 -0.000109206 0.000026882 0.000102485 24 6 -0.000286790 0.000102144 0.000188333 25 6 -0.000187380 0.000064186 0.000087455 26 6 0.000073444 -0.000058566 -0.000179858 27 6 -0.000060471 -0.000102689 -0.000009332 28 6 0.000214751 -0.000034290 -0.000190746 29 6 0.000115395 -0.000040700 -0.000055627 30 6 0.000005050 -0.000065140 0.000092610 31 6 0.000193781 0.000074820 -0.000119659 32 1 0.000006629 0.000010939 -0.000002367 33 1 0.000037848 -0.000030241 -0.000138371 34 1 0.000068701 0.000143857 -0.000211643 35 1 -0.000091686 0.000251928 -0.000191693 36 1 0.000022715 0.000011814 -0.000012766 37 1 -0.000053773 0.000070781 -0.000035896 38 1 0.000097321 -0.000044155 0.000025790 39 1 0.000025058 -0.000004363 0.000088708 40 1 -0.000053646 0.000055500 -0.000022579 41 1 -0.000026578 0.000074045 0.000041222 42 1 0.000037552 -0.000026382 0.000029509 43 1 -0.000049061 0.000001571 0.000024612 44 1 0.000033139 0.000044675 -0.000140267 45 1 0.000001903 -0.000083836 0.000173026 46 1 0.000030344 0.000060051 0.000006498 47 1 -0.000030380 -0.000092405 0.000014250 48 1 0.000053409 -0.000006739 0.000020002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719170 RMS 0.000178164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851496 RMS 0.000145376 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= -2.50D-04 DEPred=-2.46D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.5227D-01 4.5009D-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 0.00626 0.00751 0.00882 Eigenvalues --- 0.01128 0.01204 0.01310 0.01510 0.01686 Eigenvalues --- 0.01704 0.01713 0.01802 0.01812 0.02015 Eigenvalues --- 0.02049 0.02066 0.02127 0.02134 0.02154 Eigenvalues --- 0.02169 0.02170 0.02179 0.02193 0.02200 Eigenvalues --- 0.02204 0.02216 0.02223 0.02231 0.02240 Eigenvalues --- 0.02242 0.02262 0.02279 0.02354 0.02460 Eigenvalues --- 0.02487 0.02519 0.02567 0.04354 0.04560 Eigenvalues --- 0.05016 0.05387 0.05551 0.05608 0.05622 Eigenvalues --- 0.05903 0.06751 0.07503 0.09421 0.12549 Eigenvalues --- 0.15640 0.15918 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16020 0.16124 0.16535 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 0.24590 0.24853 0.24978 Eigenvalues --- 0.24988 0.24995 0.25000 0.25000 0.25176 Eigenvalues --- 0.26233 0.27349 0.28973 0.29270 0.29974 Eigenvalues --- 0.30643 0.31983 0.33191 0.34304 0.34439 Eigenvalues --- 0.34458 0.34579 0.34666 0.34858 0.35281 Eigenvalues --- 0.35359 0.35361 0.35390 0.35424 0.35437 Eigenvalues --- 0.35637 0.35871 0.35893 0.35936 0.36109 Eigenvalues --- 0.39080 0.39741 0.40993 0.41574 0.42327 Eigenvalues --- 0.42976 0.43116 0.44369 0.45341 0.45588 Eigenvalues --- 0.46555 0.46684 0.46855 0.46888 0.47476 Eigenvalues --- 0.47757 0.47862 0.48048 0.49369 0.52010 Eigenvalues --- 0.52249 0.53487 0.54251 0.56104 0.59437 Eigenvalues --- 0.63171 0.64298 1.25938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.57769434D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40823 0.30379 0.15740 -0.07068 0.20126 Iteration 1 RMS(Cart)= 0.01484884 RMS(Int)= 0.00004922 Iteration 2 RMS(Cart)= 0.00008521 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28049 -0.00016 0.00055 -0.00119 -0.00063 3.27985 R2 3.24022 0.00014 -0.00002 0.00053 0.00052 3.24073 R3 2.56104 0.00031 0.00009 0.00047 0.00056 2.56160 R4 2.54508 -0.00036 -0.00035 -0.00026 -0.00061 2.54447 R5 2.65643 -0.00047 -0.00037 -0.00044 -0.00082 2.65561 R6 1.85002 -0.00026 -0.00027 -0.00000 -0.00027 1.84974 R7 2.54994 -0.00002 0.00036 -0.00080 -0.00044 2.54950 R8 2.54073 0.00014 0.00003 0.00050 0.00053 2.54126 R9 2.72712 -0.00042 -0.00001 -0.00106 -0.00108 2.72604 R10 2.49721 0.00007 -0.00003 0.00009 0.00006 2.49727 R11 2.56697 -0.00020 0.00004 -0.00039 -0.00035 2.56662 R12 2.49896 -0.00023 0.00017 -0.00107 -0.00090 2.49806 R13 2.46452 -0.00014 -0.00003 -0.00016 -0.00019 2.46433 R14 2.60096 -0.00014 0.00016 -0.00051 -0.00035 2.60061 R15 2.19873 -0.00038 0.00003 -0.00034 -0.00031 2.19841 R16 2.04407 0.00001 0.00010 -0.00025 -0.00015 2.04392 R17 2.04196 0.00006 -0.00003 0.00020 0.00017 2.04212 R18 2.93815 -0.00025 0.00073 -0.00173 -0.00100 2.93715 R19 2.06039 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 0.00114 -0.00352 -0.00238 2.95215 R22 2.87251 0.00007 0.00005 -0.00019 -0.00014 2.87236 R23 2.89702 -0.00004 -0.00011 0.00010 -0.00001 2.89701 R24 2.83906 -0.00048 0.00099 -0.00235 -0.00136 2.83770 R25 2.06520 0.00026 0.00006 0.00056 0.00063 2.06582 R26 2.06441 -0.00001 -0.00004 -0.00000 -0.00004 2.06436 R27 2.06520 0.00008 -0.00010 0.00041 0.00030 2.06550 R28 2.06570 -0.00002 0.00011 -0.00023 -0.00012 2.06558 R29 2.59169 0.00009 -0.00016 0.00032 0.00016 2.59185 R30 2.04296 -0.00002 0.00003 -0.00015 -0.00011 2.04285 R31 2.77185 -0.00003 0.00003 -0.00006 -0.00003 2.77182 R32 2.69975 0.00024 -0.00017 0.00083 0.00067 2.70042 R33 2.65218 -0.00026 0.00017 -0.00086 -0.00069 2.65149 R34 2.65188 -0.00032 0.00030 -0.00117 -0.00087 2.65101 R35 2.61892 0.00004 -0.00015 0.00033 0.00018 2.61910 R36 2.05103 0.00006 -0.00000 0.00017 0.00017 2.05120 R37 2.65181 -0.00025 0.00026 -0.00098 -0.00072 2.65108 R38 2.05048 0.00001 0.00004 -0.00003 0.00001 2.05049 R39 2.65009 -0.00019 0.00012 -0.00062 -0.00051 2.64959 R40 2.62024 0.00007 -0.00018 0.00044 0.00026 2.62050 R41 2.05077 -0.00001 0.00007 -0.00015 -0.00008 2.05069 R42 2.04972 0.00002 -0.00003 0.00007 0.00004 2.04977 R43 2.63601 -0.00009 0.00012 -0.00044 -0.00033 2.63568 R44 2.63929 0.00002 -0.00018 0.00028 0.00009 2.63938 R45 2.62183 0.00003 0.00014 -0.00018 -0.00004 2.62179 R46 2.04662 -0.00004 0.00000 -0.00008 -0.00008 2.04654 R47 2.62268 -0.00010 0.00022 -0.00048 -0.00026 2.62243 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 2.62036 -0.00008 0.00003 -0.00021 -0.00018 2.62018 R51 2.05009 0.00003 -0.00001 0.00008 0.00008 2.05017 A1 1.56447 -0.00016 0.00042 -0.00102 -0.00059 1.56388 A2 1.84927 0.00001 -0.00126 0.00279 0.00152 1.85079 A3 1.91585 -0.00015 -0.00074 0.00111 0.00037 1.91622 A4 2.11010 0.00024 -0.00026 0.00056 0.00030 2.11040 A5 2.25254 -0.00008 0.00087 -0.00131 -0.00044 2.25211 A6 1.78603 0.00013 0.00124 -0.00224 -0.00100 1.78503 A7 1.78391 0.00020 0.00089 -0.00142 -0.00053 1.78338 A8 1.96128 -0.00005 0.00036 -0.00039 -0.00003 1.96125 A9 2.01122 -0.00017 -0.00130 0.00237 0.00106 2.01228 A10 2.12123 0.00010 0.00071 -0.00123 -0.00052 2.12071 A11 2.15071 0.00007 0.00058 -0.00112 -0.00054 2.15017 A12 1.92771 -0.00001 -0.00009 0.00019 0.00010 1.92781 A13 2.14353 0.00006 -0.00035 0.00098 0.00063 2.14416 A14 2.21188 -0.00005 0.00043 -0.00114 -0.00071 2.21117 A15 1.94225 0.00005 -0.00044 0.00105 0.00061 1.94286 A16 1.90431 -0.00005 0.00079 -0.00134 -0.00055 1.90375 A17 1.86481 0.00000 -0.00036 -0.00004 -0.00040 1.86441 A18 1.93604 -0.00001 0.00005 -0.00020 -0.00014 1.93590 A19 1.91764 -0.00005 0.00031 -0.00089 -0.00058 1.91706 A20 1.89691 0.00006 -0.00037 0.00144 0.00107 1.89798 A21 1.91651 -0.00017 0.00048 -0.00139 -0.00091 1.91560 A22 1.93144 -0.00014 0.00149 -0.00293 -0.00143 1.93000 A23 1.87248 0.00024 -0.00052 0.00184 0.00132 1.87380 A24 1.91041 0.00008 0.00059 -0.00081 -0.00021 1.91019 A25 1.90160 0.00023 -0.00035 0.00248 0.00213 1.90372 A26 1.93090 -0.00024 -0.00174 0.00092 -0.00082 1.93009 A27 1.94020 0.00022 -0.00061 0.00073 0.00011 1.94032 A28 1.91649 -0.00044 0.00300 -0.00605 -0.00306 1.91343 A29 1.88967 0.00000 -0.00117 0.00139 0.00022 1.88989 A30 1.91477 -0.00000 0.00067 -0.00194 -0.00128 1.91349 A31 1.90830 -0.00004 -0.00100 0.00263 0.00163 1.90993 A32 1.89364 0.00026 -0.00093 0.00341 0.00248 1.89613 A33 1.92221 -0.00010 -0.00012 -0.00066 -0.00079 1.92143 A34 1.92817 0.00008 0.00000 0.00081 0.00081 1.92899 A35 1.92816 0.00000 -0.00016 0.00018 0.00003 1.92819 A36 1.89762 0.00001 0.00023 -0.00027 -0.00004 1.89758 A37 1.89502 0.00000 0.00000 -0.00045 -0.00044 1.89458 A38 1.89185 0.00001 0.00004 0.00038 0.00042 1.89227 A39 1.98168 0.00022 -0.00067 0.00135 0.00068 1.98236 A40 2.15284 0.00051 -0.00112 0.00275 0.00163 2.15447 A41 2.14865 -0.00074 0.00176 -0.00406 -0.00230 2.14635 A42 1.92663 0.00003 -0.00030 0.00070 0.00040 1.92703 A43 2.10828 -0.00001 0.00035 -0.00050 -0.00015 2.10813 A44 2.24801 -0.00003 -0.00010 -0.00018 -0.00028 2.24773 A45 1.99058 -0.00004 0.00019 -0.00062 -0.00043 1.99015 A46 2.08379 0.00003 -0.00000 0.00023 0.00023 2.08402 A47 2.20875 0.00001 -0.00019 0.00039 0.00021 2.20896 A48 2.11534 0.00003 -0.00013 0.00035 0.00023 2.11557 A49 2.08943 0.00005 -0.00001 0.00025 0.00024 2.08968 A50 2.07841 -0.00008 0.00014 -0.00061 -0.00047 2.07794 A51 2.10675 0.00006 -0.00011 0.00041 0.00030 2.10706 A52 2.09835 -0.00010 0.00013 -0.00077 -0.00064 2.09771 A53 2.07792 0.00004 -0.00002 0.00035 0.00033 2.07825 A54 2.08818 0.00011 -0.00008 0.00060 0.00052 2.08870 A55 2.10109 0.00006 -0.00007 0.00062 0.00056 2.10164 A56 2.09388 -0.00017 0.00014 -0.00123 -0.00108 2.09279 A57 2.09200 0.00014 -0.00009 0.00066 0.00058 2.09258 A58 2.09300 0.00010 -0.00013 0.00070 0.00056 2.09356 A59 2.09818 -0.00024 0.00022 -0.00136 -0.00114 2.09704 A60 2.08747 0.00016 -0.00015 0.00100 0.00085 2.08832 A61 2.09396 -0.00017 0.00016 -0.00125 -0.00109 2.09288 A62 2.10175 0.00001 -0.00001 0.00025 0.00024 2.10199 A63 2.10734 -0.00001 -0.00002 -0.00005 -0.00006 2.10727 A64 2.08295 -0.00007 0.00014 -0.00069 -0.00055 2.08240 A65 2.09286 0.00008 -0.00012 0.00074 0.00062 2.09348 A66 2.10015 0.00010 0.00051 -0.00068 -0.00016 2.09999 A67 2.13686 -0.00015 -0.00045 0.00032 -0.00013 2.13673 A68 2.04551 0.00005 0.00001 0.00034 0.00035 2.04587 A69 2.09392 -0.00003 0.00005 -0.00025 -0.00019 2.09372 A70 2.08792 -0.00003 -0.00015 -0.00005 -0.00019 2.08773 A71 2.10134 0.00006 0.00008 0.00029 0.00038 2.10172 A72 2.07019 0.00005 0.00018 0.00001 0.00019 2.07037 A73 2.07724 -0.00007 0.00009 -0.00039 -0.00030 2.07694 A74 2.13576 0.00002 -0.00027 0.00038 0.00011 2.13587 A75 2.06324 -0.00001 0.00022 -0.00026 -0.00004 2.06320 A76 2.10081 -0.00004 -0.00025 -0.00001 -0.00025 2.10056 A77 2.11913 0.00005 0.00003 0.00026 0.00030 2.11942 A78 2.08231 0.00001 -0.00012 0.00019 0.00007 2.08239 A79 2.11894 0.00004 0.00010 0.00017 0.00027 2.11921 A80 2.08193 -0.00005 0.00002 -0.00037 -0.00034 2.08159 A81 2.08306 0.00002 -0.00028 0.00059 0.00031 2.08337 A82 2.05442 0.00003 0.00019 -0.00016 0.00003 2.05445 A83 2.14562 -0.00004 0.00010 -0.00041 -0.00030 2.14532 A84 3.14416 -0.00023 -0.00366 -0.00473 -0.00839 3.13577 A85 3.14132 0.00005 0.00277 -0.00144 0.00133 3.14265 D1 -0.00029 0.00006 0.00410 -0.00365 0.00045 0.00015 D2 3.13571 0.00008 0.00052 0.00148 0.00201 3.13772 D3 0.00913 -0.00008 -0.00350 0.00222 -0.00128 0.00784 D4 -3.11000 -0.00002 -0.00137 0.00151 0.00014 -3.10986 D5 1.27872 -0.00016 -0.00686 0.00536 -0.00150 1.27722 D6 -0.83221 -0.00006 -0.00888 0.00917 0.00028 -0.83193 D7 -2.94025 0.00016 -0.00732 0.00862 0.00130 -2.93895 D8 0.00966 -0.00002 -0.00036 0.00009 -0.00027 0.00939 D9 3.05630 0.00002 -0.00149 0.00364 0.00213 3.05843 D10 -0.01163 0.00003 0.00019 0.00043 0.00063 -0.01100 D11 -3.14082 -0.00005 0.00017 -0.00199 -0.00181 3.14056 D12 -3.04826 -0.00003 0.00157 -0.00364 -0.00208 -3.05034 D13 0.10574 -0.00011 0.00155 -0.00606 -0.00452 0.10122 D14 -1.56393 0.00003 -0.00276 0.00577 0.00301 -1.56091 D15 2.57728 0.00005 -0.00308 0.00624 0.00317 2.58045 D16 0.52945 -0.00001 -0.00285 0.00526 0.00242 0.53186 D17 1.46251 0.00008 -0.00427 0.01025 0.00598 1.46849 D18 -0.67947 0.00009 -0.00459 0.01072 0.00614 -0.67333 D19 -2.72730 0.00004 -0.00436 0.00974 0.00538 -2.72192 D20 -0.00493 -0.00001 0.00043 -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 0.00053 -0.00117 D23 -3.13517 0.00001 0.00032 -0.00037 -0.00005 -3.13522 D24 0.00788 -0.00003 0.00008 -0.00076 -0.00068 0.00721 D25 3.13647 0.00005 0.00009 0.00180 0.00189 3.13836 D26 -0.00871 -0.00003 -0.00350 0.00403 0.00053 -0.00819 D27 3.13845 -0.00005 0.00006 -0.00111 -0.00104 3.13742 D28 0.01617 -0.00004 0.00073 -0.00231 -0.00157 0.01460 D29 -3.13685 -0.00002 0.00135 -0.00251 -0.00116 -3.13801 D30 0.93781 0.00018 -0.00483 0.00056 -0.00427 0.93355 D31 3.06137 -0.00004 -0.00228 -0.00447 -0.00676 3.05461 D32 -1.10829 -0.00014 -0.00428 -0.00230 -0.00658 -1.11487 D33 3.06143 0.00015 -0.00409 -0.00056 -0.00465 3.05678 D34 -1.09820 -0.00007 -0.00155 -0.00559 -0.00714 -1.10534 D35 1.01533 -0.00017 -0.00354 -0.00342 -0.00696 1.00837 D36 -1.12397 0.00019 -0.00432 0.00053 -0.00379 -1.12776 D37 0.99959 -0.00003 -0.00177 -0.00451 -0.00628 0.99331 D38 3.11311 -0.00014 -0.00376 -0.00234 -0.00610 3.10701 D39 -1.04376 -0.00005 -0.00200 0.00148 -0.00052 -1.04429 D40 1.07835 -0.00021 0.00046 -0.00458 -0.00412 1.07423 D41 -3.14019 -0.00014 0.00035 -0.00309 -0.00274 3.14026 D42 3.12488 0.00019 -0.00395 0.00561 0.00166 3.12654 D43 -1.03620 0.00003 -0.00148 -0.00045 -0.00193 -1.03813 D44 1.02845 0.00010 -0.00159 0.00104 -0.00055 1.02790 D45 1.02920 0.00001 -0.00280 0.00248 -0.00032 1.02888 D46 -3.13187 -0.00015 -0.00034 -0.00358 -0.00391 -3.13579 D47 -1.06722 -0.00008 -0.00045 -0.00209 -0.00253 -1.06976 D48 -0.02840 -0.00017 -0.00970 -0.00463 -0.01434 -0.04273 D49 -3.12974 -0.00024 -0.01227 -0.00403 -0.01630 3.13715 D50 2.04546 -0.00010 -0.00961 -0.00390 -0.01351 2.03195 D51 -1.05588 -0.00018 -0.01217 -0.00330 -0.01547 -1.07135 D52 -2.13678 -0.00001 -0.01018 -0.00275 -0.01293 -2.14971 D53 1.04506 -0.00008 -0.01274 -0.00214 -0.01489 1.03018 D54 1.01019 -0.00020 0.00258 -0.00736 -0.00479 1.00541 D55 3.10678 -0.00020 0.00279 -0.00761 -0.00482 3.10196 D56 -1.08316 -0.00014 0.00274 -0.00649 -0.00375 -1.08691 D57 -1.11292 0.00021 -0.00124 0.00109 -0.00015 -1.11308 D58 0.98367 0.00021 -0.00104 0.00085 -0.00019 0.98348 D59 3.07691 0.00027 -0.00108 0.00196 0.00088 3.07779 D60 3.09554 -0.00009 0.00010 -0.00349 -0.00339 3.09215 D61 -1.09105 -0.00009 0.00031 -0.00374 -0.00343 -1.09448 D62 1.00219 -0.00003 0.00026 -0.00262 -0.00236 0.99983 D63 2.35750 -0.00007 -0.00156 -0.00235 -0.00390 2.35360 D64 -0.79021 -0.00004 -0.00548 0.00329 -0.00219 -0.79239 D65 -1.78842 -0.00009 0.00008 -0.00667 -0.00658 -1.79500 D66 1.34706 -0.00006 -0.00384 -0.00103 -0.00487 1.34219 D67 0.29531 0.00002 -0.00131 -0.00257 -0.00387 0.29144 D68 -2.85240 0.00005 -0.00523 0.00307 -0.00215 -2.85455 D69 -0.01605 0.00008 0.00236 -0.00049 0.00187 -0.01418 D70 3.13793 0.00006 0.00169 -0.00027 0.00142 3.13936 D71 3.10077 0.00001 0.00002 0.00029 0.00031 3.10108 D72 -0.02842 -0.00001 -0.00065 0.00051 -0.00014 -0.02856 D73 2.85084 -0.00001 -0.00123 0.00145 0.00023 2.85107 D74 -0.28811 -0.00001 -0.00130 0.00116 -0.00014 -0.28825 D75 -0.30374 0.00002 -0.00053 0.00122 0.00069 -0.30305 D76 2.84049 0.00001 -0.00060 0.00093 0.00032 2.84082 D77 3.13383 -0.00001 -0.00017 -0.00036 -0.00053 3.13330 D78 -0.02700 -0.00002 -0.00020 -0.00099 -0.00119 -0.02819 D79 -0.01038 -0.00001 -0.00010 -0.00007 -0.00017 -0.01055 D80 3.11197 -0.00002 -0.00012 -0.00070 -0.00082 3.11114 D81 -3.13723 0.00001 0.00013 0.00046 0.00058 -3.13665 D82 -0.00494 0.00002 -0.00008 0.00105 0.00098 -0.00396 D83 0.00695 0.00001 0.00006 0.00017 0.00022 0.00717 D84 3.13924 0.00001 -0.00015 0.00076 0.00062 3.13986 D85 0.00690 0.00000 0.00007 -0.00016 -0.00008 0.00681 D86 3.13849 -0.00000 0.00006 -0.00036 -0.00029 3.13819 D87 -3.11568 0.00001 0.00010 0.00048 0.00058 -3.11510 D88 0.01591 0.00001 0.00009 0.00028 0.00037 0.01628 D89 3.13789 0.00000 0.00011 -0.00001 0.00010 3.13799 D90 0.00010 0.00001 -0.00002 0.00030 0.00028 0.00039 D91 0.00626 0.00001 0.00013 0.00017 0.00030 0.00656 D92 -3.13153 0.00001 -0.00001 0.00049 0.00048 -3.13105 D93 -3.14127 -0.00000 -0.00015 0.00011 -0.00005 -3.14132 D94 0.00445 -0.00001 -0.00006 -0.00035 -0.00041 0.00404 D95 -0.00349 -0.00001 -0.00002 -0.00021 -0.00023 -0.00371 D96 -3.14095 -0.00001 0.00007 -0.00066 -0.00059 -3.14154 D97 -0.00010 -0.00000 0.00000 -0.00003 -0.00003 -0.00013 D98 -3.13234 -0.00001 0.00020 -0.00062 -0.00042 -3.13275 D99 3.13735 0.00000 -0.00009 0.00042 0.00034 3.13768 D100 0.00511 -0.00000 0.00012 -0.00017 -0.00005 0.00505 D101 -3.10204 -0.00002 -0.00059 -0.00022 -0.00080 -3.10285 D102 0.03463 -0.00006 -0.00145 -0.00085 -0.00230 0.03233 D103 0.00135 0.00004 0.00183 -0.00079 0.00104 0.00240 D104 3.13803 0.00000 0.00097 -0.00142 -0.00045 3.13758 D105 -0.02742 -0.00010 -0.00129 -0.00103 -0.00232 -0.02973 D106 3.10049 0.00005 0.00057 0.00088 0.00146 3.10194 D107 -3.12995 -0.00017 -0.00378 -0.00043 -0.00421 -3.13416 D108 -0.00204 -0.00003 -0.00192 0.00149 -0.00043 -0.00248 D109 3.13902 -0.00001 -0.00066 0.00042 -0.00023 3.13878 D110 0.00012 -0.00002 -0.00051 -0.00028 -0.00079 -0.00068 D111 0.00238 0.00003 0.00021 0.00106 0.00127 0.00365 D112 -3.13652 0.00002 0.00036 0.00035 0.00072 -3.13580 D113 -3.13987 -0.00002 -0.00069 -0.00000 -0.00069 -3.14056 D114 0.00095 0.00001 0.00021 -0.00029 -0.00008 0.00087 D115 -0.00098 -0.00001 -0.00084 0.00071 -0.00013 -0.00112 D116 3.13984 0.00002 0.00006 0.00042 0.00048 3.14032 D117 0.00033 0.00003 0.00079 -0.00004 0.00075 0.00108 D118 3.14045 0.00006 0.00138 0.00006 0.00145 -3.14129 D119 -3.14049 0.00000 -0.00012 0.00026 0.00013 -3.14035 D120 -0.00037 0.00003 0.00048 0.00036 0.00083 0.00046 D121 3.12933 0.00013 0.00244 0.00080 0.00324 3.13257 D122 0.00121 -0.00001 0.00061 -0.00109 -0.00047 0.00074 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 0.000851 0.000002 NO RMS Force 0.000145 0.000001 NO Maximum Displacement 0.068557 0.000006 NO RMS Displacement 0.014854 0.000004 NO Predicted change in Energy=-2.593143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003558 7.967566 6.699700 2 9 0 -2.027561 10.784072 2.814804 3 9 0 2.465175 9.486942 0.057704 4 8 0 1.040777 8.392000 4.504733 5 7 0 1.088982 11.148167 5.107060 6 7 0 2.100260 10.854723 5.950493 7 7 0 2.731179 12.454240 4.477956 8 7 0 -0.530679 7.369674 6.473288 9 7 0 3.826877 4.296509 11.914880 10 6 0 3.057341 11.665413 5.534397 11 6 0 1.482965 12.093074 4.235078 12 6 0 -0.146421 10.404261 5.143908 13 6 0 -0.090454 9.168965 4.202276 14 6 0 -1.395736 8.327263 4.370436 15 6 0 -1.391514 7.107539 3.441758 16 6 0 -1.524269 7.875141 5.796622 17 6 0 -2.205717 7.281771 8.053988 18 6 0 -0.889215 7.034821 7.759059 19 6 0 3.029105 4.762073 11.207635 20 6 0 0.114167 6.456155 8.658958 21 6 0 -0.088984 6.419070 10.046787 22 6 0 0.861610 5.861027 10.886943 23 6 0 2.043830 5.334575 10.345359 24 6 0 2.262605 5.373316 8.960974 25 6 0 1.302452 5.930612 8.130014 26 6 0 0.057114 9.645182 2.766378 27 6 0 1.200993 9.328915 2.033696 28 6 0 1.348684 9.806046 0.739329 29 6 0 0.389877 10.600052 0.126111 30 6 0 -0.757285 10.920924 0.846139 31 6 0 -0.902764 10.442986 2.139545 32 1 0 4.025038 11.691989 6.016793 33 1 0 0.836090 12.484610 3.463038 34 1 0 0.842668 7.944249 5.352321 35 1 0 -2.249229 8.965910 4.128085 36 1 0 -2.743824 7.080397 8.969689 37 1 0 -0.988866 6.845910 10.478314 38 1 0 0.700735 5.837840 11.959773 39 1 0 3.178455 4.964919 8.546191 40 1 0 1.463083 5.955663 7.057576 41 1 0 1.972099 8.715713 2.483397 42 1 0 0.539716 10.956218 -0.887369 43 1 0 -1.540105 11.537707 0.417438 44 1 0 -0.969026 11.065656 4.870014 45 1 0 -0.287665 10.077575 6.175312 46 1 0 -0.514628 6.487259 3.640992 47 1 0 -2.290112 6.504868 3.596662 48 1 0 -1.363620 7.423459 2.395723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896702 0.000000 3 F 8.736800 5.428520 0.000000 4 O 4.621112 4.241764 4.796235 0.000000 5 N 5.422325 3.885851 5.490862 2.821627 0.000000 6 N 5.911509 5.184249 6.060442 3.045937 1.349138 7 N 7.612726 5.310474 5.330501 4.399996 2.190527 8 N 2.554187 5.223339 7.390378 2.718426 4.332077 9 N 9.345031 12.616429 13.014893 8.913230 10.039308 10 C 7.194895 5.833453 5.923729 3.980197 2.079567 11 C 6.574425 4.006801 5.020669 3.737137 1.344776 12 C 4.064629 3.017891 5.790628 2.422226 1.442557 13 C 4.020779 2.878547 4.879532 1.405290 2.475265 14 C 2.853059 2.975753 5.903487 2.441071 3.830658 15 C 3.735307 3.783454 5.655744 2.948864 5.025213 16 C 1.735624 4.196001 7.172779 2.918148 4.244676 17 C 1.714922 6.304514 9.519484 4.936552 5.872686 18 C 2.542184 6.308594 8.750754 4.019632 5.278823 19 C 8.184723 11.501041 12.122845 7.877735 9.042306 20 C 3.980360 7.581029 9.417775 4.675863 5.965000 21 C 4.700593 8.666770 10.757200 5.990257 6.939227 22 C 6.075363 9.886511 11.532177 6.868081 7.836619 23 C 6.760147 10.148029 11.102051 6.668349 7.883487 24 C 6.290943 9.244306 9.809749 5.519366 7.041232 25 C 4.973600 7.930732 8.897281 4.389712 6.033797 26 C 5.258625 2.375980 3.627770 2.357952 2.966902 27 C 6.426750 3.626454 2.351101 2.647546 3.573204 28 C 7.605790 4.082053 1.346474 4.033931 4.576658 29 C 7.852226 3.620351 2.355961 4.946867 5.059548 30 C 6.930531 2.346907 3.614164 4.797269 4.649278 31 C 5.597862 1.355538 4.073217 3.684835 3.642866 32 H 7.983662 6.907315 6.542641 4.699156 3.121504 33 H 6.754448 3.393013 4.820398 4.228059 2.133739 34 H 4.075467 4.768835 5.748513 0.978843 3.222718 35 H 2.859879 2.253786 6.250207 3.360860 4.106615 36 H 2.450996 7.218923 10.599463 5.998279 6.793899 37 H 4.426626 8.678559 11.291349 6.495654 7.188688 38 H 6.776864 10.748920 12.573323 7.887775 8.678133 39 H 7.116369 9.685759 9.644266 5.713837 7.377403 40 H 4.911895 7.314318 7.903944 3.554025 5.559367 41 H 6.564610 4.514999 2.592663 2.248989 3.685150 42 H 8.891033 4.508507 2.599870 5.991747 6.022600 43 H 7.372545 2.559872 4.514124 5.767357 5.390398 44 H 4.133429 2.328878 6.119183 3.364696 2.073257 45 H 3.478965 3.849596 6.734397 2.719698 2.045113 46 H 4.212099 4.629703 5.542317 2.606410 5.142469 47 H 3.503903 4.357960 6.635492 3.934550 5.937996 48 H 4.637853 3.451111 4.938013 3.341724 5.219200 6 7 8 9 10 6 N 0.000000 7 N 2.263820 0.000000 8 N 4.397809 6.361909 0.000000 9 N 9.031350 11.093105 7.618632 0.000000 10 C 1.321499 1.358197 5.675278 9.777703 0.000000 11 C 2.203909 1.321918 5.601326 11.191948 2.085614 12 C 2.429211 3.595342 3.335211 9.946748 3.465123 13 C 3.270667 4.339428 2.930656 9.928271 4.232660 14 C 4.594194 5.837374 2.467243 10.022041 5.685768 15 C 5.703299 6.830631 3.162266 10.340565 6.704153 16 C 4.694549 6.388730 1.304068 8.881129 5.951981 17 C 5.977634 7.994710 2.304798 7.759541 7.298249 18 C 5.176825 7.296779 1.376183 6.856437 6.478179 19 C 8.100659 10.224812 6.471915 1.163351 8.935465 20 C 5.534234 7.765730 2.455096 5.389742 6.749928 21 C 6.422416 8.682654 3.724062 4.830011 7.601654 22 C 7.130202 9.383009 4.867734 3.506734 8.195235 23 C 7.056207 9.251406 5.075693 2.592342 8.015739 24 C 6.255811 8.393837 4.239865 3.511698 7.208573 25 C 5.443682 7.611604 2.859372 4.834069 6.534891 26 C 3.971905 4.239213 4.389149 11.247867 4.554628 27 C 4.298612 4.252473 5.152406 11.395533 4.600017 28 C 5.368503 4.785556 6.507396 12.703912 5.419357 29 C 6.075664 5.278092 7.181185 13.802995 6.123717 30 C 5.850160 5.264079 6.657893 13.689939 6.089779 31 C 4.869395 4.766429 5.325882 12.478215 5.357405 32 H 2.100044 2.150144 6.296456 9.461491 1.081596 33 H 3.231422 2.149963 6.090340 12.141805 3.145722 34 H 3.226485 4.966992 1.863542 8.079523 4.334165 35 H 5.080043 6.090592 3.316831 10.925042 6.117575 36 H 6.842970 8.889855 3.348688 7.719993 8.153351 37 H 6.790761 9.016451 4.065033 5.635118 8.002606 38 H 7.952310 10.192009 5.827900 3.485754 8.988863 39 H 6.526097 8.534666 4.882361 3.495038 7.347257 40 H 5.062846 7.105914 2.513147 5.650992 6.120701 41 H 4.075849 4.304771 4.898465 10.579340 4.380306 42 H 7.014411 5.986091 8.257622 14.800497 6.934009 43 H 6.658335 5.964202 7.420564 14.609265 6.880123 44 H 3.260743 3.971573 4.052521 10.883574 4.124652 45 H 2.521247 4.200354 2.735064 9.126489 3.757801 46 H 5.589828 6.844022 2.966617 9.597150 6.569416 47 H 6.613405 7.834862 3.481159 10.558748 7.679928 48 H 6.033940 6.812623 4.162118 11.284211 6.884065 11 12 13 14 15 11 C 0.000000 12 C 2.516536 0.000000 13 C 3.320713 1.554271 0.000000 14 C 4.742001 2.544204 1.562211 0.000000 15 C 5.809264 3.913560 2.553552 1.533032 0.000000 16 C 5.410438 2.953126 2.504346 1.501647 2.480367 17 C 7.165130 4.739115 4.782418 3.913780 4.686784 18 C 6.605422 4.329421 4.224132 3.661930 4.347030 19 C 10.234777 8.870572 8.844625 8.890280 9.238610 20 C 7.295147 5.292545 5.221419 4.916530 5.469054 21 C 8.272926 6.318487 6.459120 6.129418 6.767347 22 C 9.136290 7.391857 7.518886 7.324124 7.877889 23 C 9.128385 7.586436 7.549515 7.515750 7.912313 24 C 8.252095 6.758980 6.526028 6.571324 6.842650 25 C 7.292396 5.570422 5.277712 5.211389 5.533747 26 C 3.190973 2.504052 1.519988 2.533908 2.999049 27 C 3.544878 3.556025 2.529063 3.634098 3.693000 28 C 4.179568 4.689724 3.803813 4.785769 4.700399 29 C 4.506392 5.050171 4.346705 5.135005 5.134639 30 C 4.228187 4.371603 3.844175 4.422146 4.656329 31 C 3.578513 3.098347 2.556919 3.113869 3.613840 32 H 3.130098 4.452105 5.157072 6.589133 7.548976 33 H 1.080645 2.849299 3.521145 4.804993 5.820273 34 H 4.344071 2.659585 1.921782 2.474116 3.056452 35 H 4.870305 2.742728 2.169573 1.093186 2.158765 36 H 8.087597 5.694839 5.842150 4.952287 5.691002 37 H 8.521776 6.467415 6.752212 6.298104 7.052920 38 H 9.970494 8.247782 8.479454 8.257751 8.862631 39 H 8.501233 7.226118 6.872362 7.047376 7.178487 40 H 6.755346 5.103201 4.570725 4.584545 4.748651 41 H 3.835910 3.797057 2.722886 3.879965 3.849491 42 H 5.331194 6.095223 5.431011 6.188853 6.106008 43 H 4.901200 5.056340 4.694404 5.094506 5.366096 44 H 2.733312 1.090477 2.194356 2.816107 4.229078 45 H 3.310872 1.091086 2.181131 2.747543 4.184724 46 H 5.980676 4.211561 2.772457 2.166577 1.092415 47 H 6.772867 4.711120 3.507518 2.172500 1.093017 48 H 5.769885 4.233117 2.816271 2.171954 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.431493 0.000000 18 C 2.227237 1.371549 0.000000 19 C 7.726802 6.610426 5.693092 0.000000 20 C 3.590398 2.535645 1.466782 4.226409 0.000000 21 C 4.716364 3.032501 2.500644 3.716945 1.403109 22 C 5.971636 4.410515 3.771849 2.451240 2.424204 23 C 6.314809 5.205824 4.264099 1.429002 2.797408 24 C 5.532871 4.942745 3.760209 2.451250 2.424776 25 C 4.149248 3.760141 2.481993 3.717333 1.402853 26 C 3.849182 6.218114 5.712826 10.194720 6.700422 27 C 4.868278 7.213902 6.512420 10.409572 7.302605 28 C 6.128497 8.515278 7.871752 11.740993 8.687136 29 C 6.576001 8.977713 8.521081 12.800300 9.489856 30 C 5.862794 8.203321 7.931435 12.634429 9.040671 31 C 4.511575 6.831661 6.572268 11.400115 7.709197 32 H 6.738814 7.900791 6.991036 8.715530 7.049107 33 H 5.680151 7.576209 7.150711 11.154626 7.991310 34 H 2.409267 4.126807 3.101430 7.013663 3.698512 35 H 2.121170 4.272111 4.331595 9.780240 5.693270 36 H 3.491029 1.081027 2.215238 6.611334 2.941827 37 H 4.823298 2.747373 2.727630 4.584580 2.163018 38 H 6.861900 5.078146 4.648302 2.672881 3.409070 39 H 6.176175 5.882124 4.631416 2.673338 3.409745 40 H 3.768113 4.026350 2.681412 4.593481 2.152787 41 H 4.889644 7.109277 6.232586 9.636434 6.833379 42 H 7.643874 10.049220 9.601037 13.814978 10.562387 43 H 6.507708 8.767720 8.637073 13.535703 9.822497 44 H 3.368425 5.097537 4.959897 9.792122 6.064397 45 H 2.554077 3.876192 3.482595 8.036155 4.409609 46 H 2.755419 4.792240 4.171165 8.531612 5.057305 47 H 2.702589 4.525312 4.423676 9.447662 5.604442 48 H 3.434522 5.722339 5.398284 10.199451 6.507507 21 22 23 24 25 21 C 0.000000 22 C 1.385966 0.000000 23 C 2.411258 1.402893 0.000000 24 C 2.793306 2.431050 1.402101 0.000000 25 C 2.418409 2.792819 2.410945 1.386711 0.000000 26 C 7.964516 8.995033 8.942558 7.841305 6.642100 27 C 8.622115 9.514274 9.260068 8.047419 6.980247 28 C 10.008360 10.898371 10.618526 9.385083 8.345259 29 C 10.776350 11.767599 11.614380 10.434590 9.311225 30 C 10.264758 11.359627 11.370520 10.283299 9.066453 31 C 8.909468 10.031168 10.105130 9.069344 7.817302 32 H 7.808310 8.229566 7.942190 7.190272 6.713542 33 H 8.999572 9.949215 9.997399 9.101250 8.059346 34 H 5.023163 5.913731 5.760523 4.652773 3.461462 35 H 6.795888 8.062244 8.382807 7.524639 6.151659 36 H 2.940352 4.261676 5.278446 5.289474 4.289453 37 H 1.085447 2.135704 3.391025 3.878520 3.406232 38 H 2.149651 1.085073 2.159516 3.412919 3.877851 39 H 3.878466 3.413196 2.158941 1.085180 2.150618 40 H 3.399859 3.877470 3.395958 2.145061 1.084691 41 H 8.168691 8.944384 8.558487 7.294863 6.331627 42 H 11.854820 12.833511 12.650668 11.451070 10.351410 43 H 11.001389 12.149217 12.242837 11.200550 9.950049 44 H 7.011720 8.163506 8.479505 7.718946 6.492757 45 H 5.330333 6.426474 6.732102 6.032730 4.852487 46 H 6.420284 7.402027 7.267939 6.103778 4.874727 47 H 6.815896 7.968443 8.105403 7.126253 5.812707 48 H 7.821271 8.915922 8.897801 7.775289 6.497586 26 27 28 29 30 26 C 0.000000 27 C 1.394743 0.000000 28 C 2.408933 1.387391 0.000000 29 C 2.827280 2.431579 1.387729 0.000000 30 C 2.445011 2.789200 2.385260 1.391898 0.000000 31 C 1.396701 2.382887 2.726777 2.397813 1.386538 32 H 5.522594 5.424427 6.210578 7.007628 7.085254 33 H 3.025639 3.483473 3.854355 3.858205 3.439785 34 H 3.193332 3.613719 5.000203 5.879759 5.632594 35 H 2.763128 4.052440 5.013429 5.064691 4.101115 36 H 7.273545 8.290080 9.587315 10.020825 9.202612 37 H 8.270668 9.070411 10.443867 11.097865 10.461270 38 H 9.971391 10.533987 11.919097 12.759736 12.307577 39 H 8.065598 8.085011 9.366518 10.508502 10.500231 40 H 5.831268 6.056970 7.399918 8.412332 8.256259 41 H 2.147361 1.082983 2.149243 3.407485 3.872093 42 H 3.911724 3.408522 2.150226 1.084642 2.165296 43 H 3.413250 3.873587 3.383396 2.165387 1.084902 44 H 2.737881 3.971140 4.901118 4.956613 4.032040 45 H 3.453501 4.464255 5.683421 6.109409 5.415890 46 H 3.326307 3.688057 4.786014 5.485215 5.246663 47 H 4.007545 4.754569 5.683570 5.999800 5.423697 48 H 2.663066 3.215442 3.972021 4.279793 3.873128 31 32 33 34 35 31 C 0.000000 32 H 6.393458 0.000000 33 H 2.990565 4.161647 0.000000 34 H 4.428560 4.961306 4.917755 0.000000 35 H 2.819399 7.096841 4.726810 3.478846 0.000000 36 H 7.832457 8.706542 8.505558 5.166674 5.219283 37 H 9.081929 8.278217 9.183654 5.553078 6.812365 38 H 10.964281 8.980037 10.788531 6.936537 8.934342 39 H 9.365398 7.236576 9.373947 4.953092 8.061473 40 H 7.065432 6.368067 7.479370 2.692079 5.605780 41 H 3.371430 5.055459 4.056452 3.178285 4.537313 42 H 3.392103 7.768931 4.620591 6.935233 6.074070 43 H 2.137819 7.896037 3.977262 6.553137 4.570109 44 H 2.801351 5.162178 2.692853 3.641158 2.568717 45 H 4.098694 4.607696 3.796456 2.550695 3.045435 46 H 4.248855 7.303576 6.150149 2.625590 3.064280 47 H 4.422295 8.523168 6.748949 3.868910 2.518097 48 H 3.065217 7.769822 5.620778 3.725641 2.482849 36 37 38 39 40 36 H 0.000000 37 H 2.326115 0.000000 38 H 4.727530 2.462860 0.000000 39 H 6.303014 4.963647 4.307393 0.000000 40 H 4.755973 4.301865 4.962519 2.477912 0.000000 41 H 8.184509 8.728240 9.985001 7.230576 5.366572 42 H 11.088969 12.182362 13.830141 11.482624 9.432938 43 H 9.718928 11.114767 13.066574 11.469219 9.179858 44 H 5.986613 7.018524 8.965649 8.242261 6.067340 45 H 4.777483 5.426892 7.239633 6.616215 4.564391 46 H 5.806561 6.863127 8.432140 6.325928 3.983339 47 H 5.422777 7.011896 8.906836 7.534886 5.134786 48 H 6.726046 8.111861 9.911953 8.031383 5.646021 41 42 43 44 45 41 H 0.000000 42 H 4.293442 0.000000 43 H 4.956553 2.523155 0.000000 44 H 4.457397 5.952792 4.513800 0.000000 45 H 4.537779 7.165057 6.070726 1.773235 0.000000 46 H 3.534098 6.448976 6.078645 4.762215 4.400530 47 H 4.928858 6.923076 5.999954 4.916043 4.839780 48 H 3.578356 5.184763 4.568566 4.420794 4.742078 46 47 48 46 H 0.000000 47 H 1.776125 0.000000 48 H 1.774247 1.773261 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323814 0.0740364 0.0662239 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.6024738565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5480690700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.005939 0.002735 -0.004304 Rot= 1.000000 -0.000143 0.000111 -0.000114 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3509. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2569 456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2773 367. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26357014 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 0.000228945 -0.000093669 -0.000000063 2 9 0.000115422 0.000231259 0.000109708 3 9 -0.000048673 0.000024212 0.000025072 4 8 0.000194927 0.000246081 -0.000577572 5 7 -0.000503159 -0.000356390 -0.000269251 6 7 0.000055283 0.000465088 -0.000428091 7 7 -0.000089405 -0.000290883 0.000319422 8 7 -0.000124291 -0.000293489 0.000269079 9 7 0.000125440 -0.000014454 -0.000195864 10 6 0.000838854 0.000043719 0.000313847 11 6 -0.000382731 0.000038639 -0.000060167 12 6 -0.000010025 0.000224836 -0.000050940 13 6 0.000316351 -0.000262593 0.000134068 14 6 -0.000023961 -0.000019000 0.000107406 15 6 -0.000052287 -0.000018685 -0.000025509 16 6 -0.000422454 0.000063760 -0.000049543 17 6 0.000034434 -0.000039364 0.000156291 18 6 -0.000101383 0.000059086 0.000060614 19 6 -0.000317182 0.000060963 0.000376421 20 6 -0.000042084 0.000019102 -0.000001683 21 6 0.000017453 -0.000027980 0.000125552 22 6 -0.000137308 0.000066094 0.000049978 23 6 0.000242477 -0.000064636 -0.000246944 24 6 -0.000076215 0.000057810 -0.000093670 25 6 0.000125739 -0.000050413 -0.000047436 26 6 0.000044018 0.000094540 0.000039668 27 6 0.000065446 0.000076781 0.000068072 28 6 0.000103746 -0.000037564 -0.000134528 29 6 -0.000040475 0.000013862 0.000017547 30 6 0.000001564 -0.000000896 0.000010813 31 6 0.000083202 0.000035650 -0.000066738 32 1 0.000071980 0.000016939 0.000044525 33 1 -0.000078408 -0.000100668 -0.000011356 34 1 -0.000121731 -0.000036347 0.000078818 35 1 0.000052134 -0.000214259 0.000064807 36 1 -0.000010908 -0.000003802 0.000022042 37 1 0.000008206 -0.000005400 0.000021052 38 1 -0.000027643 0.000007965 0.000020768 39 1 0.000024230 -0.000006462 -0.000033511 40 1 0.000030419 -0.000024020 -0.000001027 41 1 -0.000017008 0.000001253 0.000032832 42 1 0.000013852 -0.000001899 -0.000006495 43 1 -0.000008806 -0.000002664 0.000001804 44 1 -0.000103799 0.000006137 -0.000131361 45 1 -0.000102735 0.000065264 -0.000005593 46 1 0.000021082 0.000036452 0.000013743 47 1 0.000031362 0.000027910 -0.000003738 48 1 -0.000003894 -0.000017864 -0.000042871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838854 RMS 0.000166178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654489 RMS 0.000153947 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= 6.62D-07 DEPred=-2.59D-05 R=-2.55D-02 Trust test=-2.55D-02 RLast= 4.74D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00328 0.00629 0.00802 0.00847 Eigenvalues --- 0.01114 0.01204 0.01309 0.01513 0.01668 Eigenvalues --- 0.01699 0.01766 0.01801 0.01920 0.02014 Eigenvalues --- 0.02047 0.02067 0.02127 0.02134 0.02149 Eigenvalues --- 0.02168 0.02171 0.02182 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02225 0.02231 0.02241 Eigenvalues --- 0.02244 0.02273 0.02297 0.02372 0.02462 Eigenvalues --- 0.02500 0.02540 0.03185 0.04468 0.04539 Eigenvalues --- 0.05033 0.05385 0.05518 0.05606 0.05626 Eigenvalues --- 0.05934 0.06830 0.08248 0.09419 0.12586 Eigenvalues --- 0.15385 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 0.16281 0.16926 Eigenvalues --- 0.18524 0.19237 0.21098 0.21783 0.21973 Eigenvalues --- 0.22427 0.22763 0.23169 0.23515 0.23581 Eigenvalues --- 0.23756 0.24008 0.24558 0.24916 0.24985 Eigenvalues --- 0.24996 0.24998 0.25000 0.25111 0.25689 Eigenvalues --- 0.26785 0.27395 0.29163 0.29963 0.30305 Eigenvalues --- 0.30612 0.33034 0.33217 0.34353 0.34446 Eigenvalues --- 0.34480 0.34578 0.34669 0.34814 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 --- 0.38644 0.40907 0.41509 0.41881 0.42322 Eigenvalues --- 0.43001 0.43453 0.44179 0.45338 0.45595 Eigenvalues --- 0.46553 0.46667 0.46856 0.46910 0.47434 Eigenvalues --- 0.47768 0.47846 0.48092 0.49673 0.52343 Eigenvalues --- 0.52527 0.53769 0.54245 0.55997 0.59251 Eigenvalues --- 0.63316 0.64166 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.32070841D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67447 0.62124 -0.13537 -0.06053 -0.03644 RFO-DIIS coefs: -0.06338 Iteration 1 RMS(Cart)= 0.01123739 RMS(Int)= 0.00002398 Iteration 2 RMS(Cart)= 0.00004297 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27985 -0.00004 -0.00015 -0.00017 -0.00032 3.27954 R2 3.24073 0.00002 -0.00013 0.00022 0.00009 3.24083 R3 2.56160 0.00002 -0.00021 0.00031 0.00010 2.56169 R4 2.54447 -0.00006 0.00036 -0.00042 -0.00006 2.54441 R5 2.65561 -0.00016 0.00046 -0.00076 -0.00030 2.65532 R6 1.84974 0.00011 0.00033 -0.00022 0.00011 1.84985 R7 2.54950 0.00028 -0.00013 0.00035 0.00022 2.54972 R8 2.54126 -0.00024 -0.00011 -0.00012 -0.00023 2.54103 R9 2.72604 -0.00016 0.00035 -0.00066 -0.00031 2.72573 R10 2.49727 0.00008 -0.00001 0.00012 0.00011 2.49739 R11 2.56662 -0.00005 0.00008 -0.00020 -0.00012 2.56650 R12 2.49806 0.00041 0.00009 0.00021 0.00029 2.49836 R13 2.46433 0.00022 0.00012 0.00004 0.00015 2.46449 R14 2.60061 0.00009 0.00004 -0.00000 0.00003 2.60064 R15 2.19841 -0.00003 0.00007 -0.00014 -0.00007 2.19835 R16 2.04392 0.00009 -0.00004 0.00016 0.00012 2.04404 R17 2.04212 0.00002 -0.00004 0.00010 0.00006 2.04218 R18 2.93715 -0.00009 0.00001 -0.00038 -0.00036 2.93679 R19 2.06070 0.00011 0.00002 0.00011 0.00013 2.06084 R20 2.06185 -0.00001 -0.00009 0.00019 0.00010 2.06195 R21 2.95215 0.00065 0.00052 -0.00025 0.00027 2.95242 R22 2.87236 0.00007 -0.00013 0.00025 0.00012 2.87248 R23 2.89701 0.00001 0.00007 -0.00010 -0.00002 2.89699 R24 2.83770 0.00054 0.00014 0.00028 0.00041 2.83811 R25 2.06582 -0.00018 -0.00020 0.00017 -0.00003 2.06579 R26 2.06436 -0.00000 0.00002 -0.00003 -0.00001 2.06436 R27 2.06550 -0.00004 -0.00002 0.00002 0.00000 2.06551 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 2.04286 R31 2.77182 -0.00004 0.00002 -0.00009 -0.00007 2.77175 R32 2.70042 -0.00004 -0.00010 0.00018 0.00008 2.70050 R33 2.65149 0.00009 0.00010 -0.00014 -0.00004 2.65145 R34 2.65101 0.00011 0.00009 -0.00013 -0.00005 2.65096 R35 2.61910 -0.00012 0.00004 -0.00012 -0.00008 2.61902 R36 2.05120 -0.00000 -0.00005 0.00008 0.00003 2.05123 R37 2.65108 0.00013 0.00005 -0.00006 -0.00001 2.65107 R38 2.05049 0.00002 -0.00003 0.00006 0.00003 2.05052 R39 2.64959 0.00007 0.00007 -0.00009 -0.00002 2.64956 R40 2.62050 -0.00011 0.00003 -0.00008 -0.00005 2.62045 R41 2.05069 0.00004 -0.00002 0.00005 0.00003 2.05072 R42 2.04977 0.00000 -0.00001 0.00002 0.00001 2.04978 R43 2.63568 0.00004 -0.00000 -0.00001 -0.00001 2.63567 R44 2.63938 -0.00000 0.00005 -0.00004 0.00001 2.63940 R45 2.62179 0.00009 -0.00008 0.00016 0.00008 2.62187 R46 2.04654 0.00000 0.00003 -0.00006 -0.00003 2.04651 R47 2.62243 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 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Maximum Force 0.000654 0.000002 NO RMS Force 0.000154 0.000001 NO Maximum Displacement 0.052364 0.000006 NO RMS Displacement 0.011242 0.000004 NO Predicted change in Energy=-1.638916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000336 7.969406 6.700171 2 9 0 -2.016165 10.799096 2.825551 3 9 0 2.459440 9.478860 0.051601 4 8 0 1.046767 8.392338 4.503860 5 7 0 1.086307 11.153968 5.099457 6 7 0 2.106030 10.868275 5.935535 7 7 0 2.714626 12.472006 4.459723 8 7 0 -0.529505 7.364165 6.475516 9 7 0 3.822397 4.281731 11.914354 10 6 0 3.054876 11.685627 5.513462 11 6 0 1.467130 12.102216 4.225444 12 6 0 -0.143973 10.402394 5.144775 13 6 0 -0.085984 9.167464 4.203101 14 6 0 -1.389990 8.323537 4.371332 15 6 0 -1.382569 7.102561 3.444343 16 6 0 -1.520977 7.872807 5.797966 17 6 0 -2.204647 7.285163 8.056569 18 6 0 -0.889199 7.032636 7.761843 19 6 0 3.020615 4.751258 11.214359 20 6 0 0.112120 6.451915 8.662658 21 6 0 -0.091018 6.418227 10.050554 22 6 0 0.857467 5.858117 10.891647 23 6 0 2.037591 5.326065 10.350978 24 6 0 2.256319 5.361440 8.966507 25 6 0 1.298292 5.920845 8.134559 26 6 0 0.060270 9.645678 2.767665 27 6 0 1.200380 9.324625 2.031211 28 6 0 1.346912 9.803159 0.737185 29 6 0 0.390961 10.603854 0.128290 30 6 0 -0.751897 10.930551 0.852590 31 6 0 -0.896320 10.451071 2.145516 32 1 0 4.025773 11.719218 5.989084 33 1 0 0.812122 12.488841 3.457757 34 1 0 0.848971 7.942598 5.350532 35 1 0 -2.244072 8.960465 4.126608 36 1 0 -2.743494 7.087534 8.972662 37 1 0 -0.989168 6.849453 10.481366 38 1 0 0.696644 5.837546 11.964555 39 1 0 3.170563 4.948709 8.552430 40 1 0 1.458931 5.943174 7.062055 41 1 0 1.969181 8.706182 2.477629 42 1 0 0.539885 10.960989 -0.884975 43 1 0 -1.532130 11.553209 0.427653 44 1 0 -0.971918 11.058716 4.874509 45 1 0 -0.277811 10.075670 6.177209 46 1 0 -0.504452 6.484597 3.645331 47 1 0 -2.279956 6.498125 3.599396 48 1 0 -1.354348 7.416937 2.397836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897797 0.000000 3 F 8.734476 5.428523 0.000000 4 O 4.624034 4.241551 4.795705 0.000000 5 N 5.422579 3.862889 5.492935 2.825402 0.000000 6 N 5.921408 5.164230 6.056075 3.049917 1.349252 7 N 7.612739 5.277265 5.334377 4.407651 2.190412 8 N 2.553780 5.227921 7.394079 2.725656 4.343615 9 N 9.345391 12.616307 13.022776 8.917210 10.057666 10 C 7.203066 5.807430 5.920835 3.987173 2.080703 11 C 6.569828 3.973810 5.028681 3.743984 1.344656 12 C 4.061711 3.006871 5.794056 2.422593 1.442396 13 C 4.020466 2.878448 4.879661 1.405133 2.474655 14 C 2.853439 2.984950 5.900250 2.441328 3.830607 15 C 3.737513 3.801148 5.649648 2.947503 5.024803 16 C 1.735456 4.200432 7.172435 2.921973 4.248748 17 C 1.714971 6.304506 9.520794 4.941585 5.877290 18 C 2.541965 6.310566 8.754725 4.026314 5.289262 19 C 8.184511 11.502939 12.135580 7.885705 9.062465 20 C 3.980140 7.582835 9.424574 4.683418 5.979527 21 C 4.700570 8.665960 10.763427 5.996456 6.951740 22 C 6.075249 9.885997 11.540480 6.874732 7.851616 23 C 6.759908 10.149830 11.113092 6.676268 7.902396 24 C 6.290484 9.248435 9.821911 5.528524 7.062321 25 C 4.973155 7.935271 8.907409 4.399263 6.053293 26 C 5.257546 2.375985 3.627788 2.357627 2.960565 27 C 6.425092 3.626459 2.351143 2.647026 3.574023 28 C 7.603842 4.082089 1.346444 4.033403 4.574060 29 C 7.850530 3.620440 2.355865 4.946362 5.049617 30 C 6.929506 2.346962 3.614094 4.796821 4.633011 31 C 5.597359 1.355589 4.073180 3.684529 3.626382 32 H 7.995808 6.881829 6.536536 4.706219 3.122724 33 H 6.743395 3.354717 4.834825 4.234468 2.133599 34 H 4.079143 4.769079 5.747380 0.978899 3.229902 35 H 2.859608 2.263903 6.244792 3.360759 4.104792 36 H 2.451098 7.217456 10.600674 6.003231 6.797424 37 H 4.426796 8.675593 11.295427 6.500469 7.197318 38 H 6.776889 10.746986 12.581140 7.893765 8.691706 39 H 7.115861 9.691559 9.658781 5.723637 7.400837 40 H 4.911378 7.321491 7.915084 3.565480 5.580592 41 H 6.562682 4.514900 2.592874 2.248324 3.693929 42 H 8.889160 4.508614 2.599726 5.991197 6.012425 43 H 7.371821 2.559861 4.514086 5.766912 5.370416 44 H 4.122057 2.314321 6.126222 3.364823 2.072671 45 H 3.481663 3.844325 6.735859 2.718125 2.045750 46 H 4.214989 4.644590 5.537613 2.604386 5.142764 47 H 3.506910 4.377988 6.628236 3.933597 5.937911 48 H 4.639459 3.472743 4.929638 3.339476 5.217371 6 7 8 9 10 6 N 0.000000 7 N 2.262822 0.000000 8 N 4.417738 6.377919 0.000000 9 N 9.059512 11.130107 7.617178 0.000000 10 C 1.321559 1.358133 5.696347 9.817240 0.000000 11 C 2.203455 1.322073 5.612353 11.217246 2.086497 12 C 2.429991 3.595021 3.339214 9.950971 3.466302 13 C 3.270934 4.339270 2.934702 9.930220 4.233578 14 C 4.598323 5.836564 2.467473 10.020098 5.689019 15 C 5.705870 6.830003 3.159773 10.333916 6.706464 16 C 4.706052 6.394048 1.304150 8.880184 5.962966 17 C 5.993280 8.002492 2.304792 7.760694 7.313963 18 C 5.197973 7.312885 1.376200 6.856381 6.500867 19 C 8.131442 10.262977 6.472037 1.163315 8.977020 20 C 5.560316 7.789685 2.455091 5.389748 6.780043 21 C 6.446962 8.705013 3.723971 4.832513 7.630685 22 C 7.157069 9.410750 4.867657 3.510232 8.228813 23 C 7.086390 9.285997 5.075730 2.592356 8.054841 24 C 6.287656 8.430972 4.239900 3.508301 7.249590 25 C 5.474048 7.643829 2.859447 4.831631 6.571792 26 C 3.964250 4.230461 4.393324 11.251109 4.546257 27 C 4.294974 4.254012 5.156331 11.400976 4.597777 28 C 5.360371 4.780238 6.511381 12.709969 5.410512 29 C 6.060979 5.258396 7.185411 13.807799 6.104650 30 C 5.831634 5.234909 6.662272 13.692830 6.065095 31 C 4.853082 4.741167 5.330333 12.480275 5.336584 32 H 2.100568 2.150521 6.320891 9.511383 1.081659 33 H 3.231070 2.150289 6.096650 12.162748 3.146588 34 H 3.237594 4.978930 1.870928 8.082510 4.347739 35 H 5.082848 6.085275 3.317421 10.924357 6.117901 36 H 6.858281 8.896641 3.348732 7.722500 8.168820 37 H 6.811444 9.032795 4.064855 5.638955 8.026391 38 H 7.977700 10.218161 5.827826 3.491906 9.020971 39 H 6.559165 8.576604 4.882469 3.488880 7.391535 40 H 5.093565 7.139646 2.513388 5.647227 6.157999 41 H 4.080501 4.320396 4.901790 10.585932 4.390001 42 H 6.998626 5.964769 8.261814 14.805749 6.913051 43 H 6.636423 5.927623 7.424958 14.611285 6.850081 44 H 3.261258 3.969892 4.050761 10.884503 4.125087 45 H 2.523752 4.200817 2.739452 9.126679 3.760229 46 H 5.592520 6.846514 2.963817 9.589107 6.573388 47 H 6.617600 7.834109 3.476517 10.549391 7.683375 48 H 6.033346 6.808939 4.160604 11.277957 6.882594 11 12 13 14 15 11 C 0.000000 12 C 2.515992 0.000000 13 C 3.320456 1.554080 0.000000 14 C 4.739497 2.544095 1.562353 0.000000 15 C 5.807534 3.913373 2.553561 1.533019 0.000000 16 C 5.411978 2.953237 2.505781 1.501865 2.480317 17 C 7.166831 4.737304 4.783410 3.914442 4.688473 18 C 6.615062 4.331244 4.226972 3.662346 4.346159 19 C 10.261328 8.876363 8.849383 8.890537 9.235247 20 C 7.311007 5.295977 5.225046 4.916786 5.467014 21 C 8.286583 6.320052 6.461505 6.129527 6.765976 22 C 9.154165 7.394585 7.521870 7.324198 7.875832 23 C 9.152258 7.591633 7.553960 7.515938 7.909174 24 C 8.278802 6.765963 6.531634 6.571547 6.838661 25 C 7.315670 5.577026 5.283287 5.211686 5.530062 26 C 3.184173 2.502995 1.520050 2.534375 3.001187 27 C 3.549764 3.558532 2.529137 3.631578 3.688649 28 C 4.179482 4.691340 3.803928 4.784029 4.698085 29 C 4.493317 5.048946 4.346812 5.135663 5.138158 30 C 4.203929 4.367078 3.844195 4.425520 4.665667 31 C 3.555036 3.092564 2.556941 3.118392 3.624350 32 H 3.131097 4.453500 5.158268 6.593805 7.552442 33 H 1.080675 2.848404 3.520465 4.799340 5.816258 34 H 4.353202 2.660615 1.921207 2.473236 3.052701 35 H 4.863475 2.743399 2.169342 1.093170 2.158583 36 H 8.087798 5.691971 5.842704 4.952970 5.693386 37 H 8.530034 6.466603 6.753187 6.298103 7.052554 38 H 9.986671 8.249478 8.481807 8.257799 8.861004 39 H 8.532125 7.234705 6.878929 7.047673 7.173746 40 H 6.780872 5.111742 4.577819 4.585027 4.744063 41 H 3.852267 3.802134 2.722818 3.875120 3.839318 42 H 5.317759 6.094060 5.431110 6.189453 6.109525 43 H 4.870338 5.050009 4.694371 5.099371 5.378760 44 H 2.731141 1.090548 2.193741 2.812325 4.226721 45 H 3.310755 1.091138 2.181453 2.751019 4.186696 46 H 5.981748 4.210393 2.772002 2.166323 1.092412 47 H 6.770408 4.711044 3.507613 2.172569 1.093018 48 H 5.766518 4.233632 2.816394 2.172068 1.093072 16 17 18 19 20 16 C 0.000000 17 C 2.431875 0.000000 18 C 2.227520 1.371509 0.000000 19 C 7.727059 6.610270 5.693083 0.000000 20 C 3.590599 2.535558 1.466746 4.226436 0.000000 21 C 4.716470 3.032323 2.500558 3.716919 1.403088 22 C 5.971730 4.410291 3.771739 2.451222 2.424156 23 C 6.315000 5.205666 4.264048 1.429044 2.797392 24 C 5.533044 4.942561 3.760106 2.451390 2.424675 25 C 4.149470 3.760057 2.481958 3.717459 1.402829 26 C 3.850472 6.218873 5.715880 10.201256 6.704755 27 C 4.868470 7.215161 6.516110 10.419172 7.308410 28 C 6.128829 8.516293 7.875392 11.751348 8.693024 29 C 6.577184 8.978223 8.524291 12.808938 9.494829 30 C 5.864983 8.203453 7.934127 12.640482 9.044438 31 C 4.514203 6.831928 6.574867 11.405007 7.712544 32 H 6.752617 7.921709 7.018809 8.767344 7.085842 33 H 5.676944 7.571540 7.154706 11.176427 8.001591 34 H 2.412824 4.132727 3.108647 7.020339 3.706111 35 H 2.121156 4.272328 4.332105 9.781133 5.693875 36 H 3.491404 1.081037 2.215290 6.611228 2.941878 37 H 4.823309 2.747157 2.727518 4.584546 2.163001 38 H 6.861994 5.077937 4.648218 2.672762 3.409053 39 H 6.176404 5.881988 4.631355 2.673451 3.409671 40 H 3.768455 4.026387 2.681481 4.593599 2.152823 41 H 4.888798 7.110886 6.236506 9.647663 6.839954 42 H 7.644980 10.049645 9.604254 13.824206 10.567499 43 H 6.510433 8.767488 8.639403 13.540571 9.825582 44 H 3.362180 5.087713 4.955084 9.793776 6.061998 45 H 2.557712 3.877063 3.484955 8.037528 4.411473 46 H 2.755773 4.794850 4.170616 8.527646 5.055175 47 H 2.701760 4.526752 4.421071 9.441147 5.600070 48 H 3.434598 5.723777 5.397834 10.196922 6.506134 21 22 23 24 25 21 C 0.000000 22 C 1.385924 0.000000 23 C 2.411234 1.402888 0.000000 24 C 2.793197 2.430975 1.402089 0.000000 25 C 2.418390 2.792812 2.410983 1.386682 0.000000 26 C 7.967421 8.998901 8.948491 7.848755 6.649107 27 C 8.626976 9.520588 9.268653 8.057305 6.989002 28 C 10.013204 10.904862 10.627625 9.395617 8.354392 29 C 10.779754 11.772404 11.621953 10.443972 9.319558 30 C 10.266468 11.362320 11.375891 10.290773 9.073450 31 C 8.910778 10.033235 10.109557 9.075759 7.823548 32 H 7.844999 8.271989 7.990707 7.239983 6.757465 33 H 9.007385 9.961490 10.016168 9.123150 8.077586 34 H 5.029661 5.920227 5.767454 4.660287 3.469896 35 H 6.796452 8.062869 8.383572 7.525365 6.152341 36 H 2.940315 4.261559 5.278380 5.289382 4.289477 37 H 1.085463 2.135682 3.391015 3.878424 3.406214 38 H 2.149652 1.085089 2.159487 3.412852 3.877859 39 H 3.878372 3.413118 2.158888 1.085196 2.150596 40 H 3.399874 3.877469 3.395980 2.145036 1.084697 41 H 8.174861 8.952267 8.568518 7.305839 6.341060 42 H 11.858353 12.838575 12.658678 11.460925 10.360030 43 H 11.002048 12.150696 12.247147 11.207246 9.956465 44 H 7.007251 8.160811 8.480103 7.721717 6.494574 45 H 5.330533 6.426705 6.733512 6.035392 4.855706 46 H 6.418895 7.399756 7.264288 6.099037 4.870407 47 H 6.812875 7.964292 8.099308 7.118688 5.805585 48 H 7.820327 8.914419 8.895474 7.772349 6.494981 26 27 28 29 30 26 C 0.000000 27 C 1.394737 0.000000 28 C 2.408962 1.387433 0.000000 29 C 2.827324 2.431604 1.387699 0.000000 30 C 2.445001 2.789182 2.385232 1.391928 0.000000 31 C 1.396708 2.382876 2.726770 2.397839 1.386512 32 H 5.513830 5.420487 6.199195 6.986043 7.059157 33 H 3.020775 3.492569 3.860104 3.849143 3.414867 34 H 3.192762 3.612669 4.999260 5.879104 5.632240 35 H 2.761564 4.048153 5.009340 5.062674 4.102075 36 H 7.273732 8.291107 9.587968 10.020590 9.201674 37 H 8.271721 9.073352 10.446565 11.098940 10.460640 38 H 9.974449 10.539677 11.924881 12.763554 12.309051 39 H 8.074586 8.096700 9.379203 10.520123 10.509789 40 H 5.840083 6.067161 7.410534 8.422565 8.265540 41 H 2.147257 1.082966 2.149354 3.407541 3.872058 42 H 3.911759 3.408531 2.150179 1.084634 2.165354 43 H 3.413220 3.873577 3.383396 2.165450 1.084914 44 H 2.738774 3.976216 4.906205 4.958925 4.029971 45 H 3.453141 4.465245 5.683999 6.108654 5.413608 46 H 3.328909 3.684778 4.785155 5.489956 5.256152 47 H 4.009430 4.749847 5.680641 6.003282 5.433812 48 H 2.665559 3.209412 3.968454 4.284085 3.885386 31 32 33 34 35 31 C 0.000000 32 H 6.372457 0.000000 33 H 2.965342 4.162630 0.000000 34 H 4.428387 4.976211 4.924660 0.000000 35 H 2.821891 7.098626 4.715625 3.478643 0.000000 36 H 7.831690 8.727956 8.498865 5.172694 5.219342 37 H 9.081116 8.309323 9.185773 5.558703 6.812790 38 H 10.965203 9.021277 10.799013 6.942604 8.934979 39 H 9.373584 7.289851 9.400613 4.960374 8.062280 40 H 7.073945 6.411133 7.500339 2.701677 5.606525 41 H 3.371355 5.063425 4.075285 3.176712 4.531588 42 H 3.392134 7.744612 4.611699 6.934535 6.071942 43 H 2.137759 7.864309 3.943660 6.552930 4.572904 44 H 2.796847 5.162892 2.689840 3.640388 2.565227 45 H 4.096100 4.610583 3.795625 2.550104 3.052021 46 H 4.258629 7.308718 6.149755 2.620158 3.063955 47 H 4.433283 8.528343 6.743121 3.865639 2.518404 48 H 3.078868 7.768680 5.616158 3.721471 2.482486 36 37 38 39 40 36 H 0.000000 37 H 2.326054 0.000000 38 H 4.727414 2.462878 0.000000 39 H 6.302955 4.963566 4.307309 0.000000 40 H 4.756086 4.301885 4.962534 2.477875 0.000000 41 H 8.186255 8.732644 9.992507 7.243282 5.376944 42 H 11.088609 12.183450 13.834185 11.494895 9.443432 43 H 9.717347 11.112933 13.066612 11.478099 9.188810 44 H 5.975251 7.011065 8.961778 8.247390 6.071503 45 H 4.777354 5.425889 7.239104 6.619569 4.569108 46 H 5.810103 6.862903 8.430349 6.320151 3.977690 47 H 5.425334 7.010782 8.903505 7.526048 5.126135 48 H 6.728043 8.111649 9.910759 8.027826 5.642823 41 42 43 44 45 41 H 0.000000 42 H 4.293501 0.000000 43 H 4.956526 2.523284 0.000000 44 H 4.464249 5.955397 4.509201 0.000000 45 H 4.539974 7.164277 6.067441 1.773469 0.000000 46 H 3.523893 6.453867 6.091009 4.759408 4.399724 47 H 4.918236 6.926634 6.014405 4.912827 4.842781 48 H 3.565721 5.188958 4.584973 4.420715 4.744624 46 47 48 46 H 0.000000 47 H 1.776150 0.000000 48 H 1.774211 1.773333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326385 0.0738525 0.0661704 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0862256977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0318164167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.009771 0.001963 -0.001712 Rot= 1.000000 -0.000041 -0.000100 0.000231 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3620 721. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358540 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 0.000111650 0.000164812 0.000102163 2 9 -0.000004885 0.000042418 0.000022951 3 9 -0.000041133 0.000018507 0.000033567 4 8 0.000032919 0.000023317 -0.000015828 5 7 0.000027148 -0.000131740 0.000025978 6 7 -0.000019603 0.000040793 -0.000104102 7 7 -0.000056005 -0.000010083 0.000046154 8 7 0.000143617 -0.000027730 0.000034692 9 7 -0.000022995 0.000025368 0.000135225 10 6 0.000124742 0.000010849 0.000039335 11 6 -0.000005483 0.000108414 -0.000040779 12 6 -0.000028306 0.000180279 0.000055619 13 6 0.000144405 -0.000096369 0.000096796 14 6 -0.000133619 -0.000048730 -0.000014497 15 6 0.000002358 -0.000010188 -0.000046017 16 6 -0.000224867 -0.000127927 -0.000012850 17 6 -0.000057859 -0.000157432 0.000013628 18 6 -0.000046035 0.000148799 -0.000036440 19 6 0.000045934 -0.000046264 -0.000299959 20 6 -0.000051256 0.000029929 0.000009072 21 6 -0.000029354 0.000004532 0.000136253 22 6 -0.000126027 0.000062283 0.000031595 23 6 -0.000009014 0.000021675 0.000116739 24 6 0.000044287 -0.000009369 -0.000090006 25 6 0.000122781 -0.000060613 -0.000034572 26 6 -0.000000303 0.000048117 -0.000001517 27 6 -0.000010102 0.000007571 0.000011168 28 6 0.000120752 -0.000046236 -0.000096297 29 6 -0.000072308 0.000043877 0.000051848 30 6 -0.000007611 0.000014919 -0.000014680 31 6 0.000039154 -0.000070411 -0.000073348 32 1 0.000002012 -0.000001206 0.000013568 33 1 -0.000005325 -0.000030989 0.000009725 34 1 0.000003948 -0.000008537 -0.000043015 35 1 0.000006786 -0.000109236 0.000019154 36 1 -0.000022512 -0.000026761 0.000001480 37 1 0.000011511 -0.000013124 0.000012649 38 1 -0.000036596 0.000013097 0.000010339 39 1 0.000017302 -0.000002808 -0.000031954 40 1 0.000024725 -0.000000776 -0.000003399 41 1 -0.000000571 -0.000003681 0.000011950 42 1 0.000007175 -0.000000055 -0.000010691 43 1 0.000002764 -0.000001889 0.000000040 44 1 -0.000009359 -0.000046823 0.000001939 45 1 -0.000055596 0.000038858 -0.000037839 46 1 0.000002053 0.000000536 -0.000000750 47 1 0.000035129 0.000038992 -0.000002590 48 1 0.000003574 0.000001035 -0.000032501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299959 RMS 0.000067350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273859 RMS 0.000043160 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.53D-05 DEPred=-1.64D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.1213D-01 1.0518D-01 Trust test= 9.31D-01 RLast= 3.51D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00328 0.00480 0.00767 0.00843 Eigenvalues --- 0.01134 0.01204 0.01299 0.01512 0.01665 Eigenvalues --- 0.01695 0.01801 0.01812 0.01992 0.02044 Eigenvalues --- 0.02067 0.02127 0.02134 0.02137 0.02168 Eigenvalues --- 0.02170 0.02180 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02223 0.02229 0.02240 0.02244 Eigenvalues --- 0.02256 0.02295 0.02369 0.02429 0.02489 Eigenvalues --- 0.02540 0.02738 0.03594 0.04527 0.04820 Eigenvalues --- 0.05048 0.05434 0.05550 0.05609 0.05634 Eigenvalues --- 0.05931 0.06831 0.08258 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 0.16336 0.17419 Eigenvalues --- 0.18656 0.19288 0.20953 0.21791 0.22016 Eigenvalues --- 0.22421 0.22862 0.23208 0.23529 0.23684 Eigenvalues --- 0.23938 0.24158 0.24564 0.24893 0.24989 Eigenvalues --- 0.24995 0.24999 0.25029 0.25355 0.25870 Eigenvalues --- 0.26639 0.28056 0.29143 0.30047 0.30331 Eigenvalues --- 0.30581 0.32458 0.33379 0.34440 0.34450 Eigenvalues --- 0.34552 0.34588 0.34738 0.34930 0.35283 Eigenvalues --- 0.35359 0.35370 0.35392 0.35424 0.35440 Eigenvalues --- 0.35641 0.35880 0.35900 0.36029 0.36151 Eigenvalues --- 0.39260 0.41052 0.41505 0.41888 0.42328 Eigenvalues --- 0.43006 0.43459 0.44586 0.45355 0.46339 Eigenvalues --- 0.46555 0.46682 0.46854 0.46917 0.47472 Eigenvalues --- 0.47772 0.47860 0.48365 0.49696 0.52269 Eigenvalues --- 0.52695 0.53730 0.54270 0.56093 0.59527 Eigenvalues --- 0.64012 0.64401 1.26008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.03132845D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29296 -0.04473 0.07790 -0.15431 -0.08879 RFO-DIIS coefs: -0.00846 -0.07457 Iteration 1 RMS(Cart)= 0.00524050 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27954 0.00001 -0.00056 0.00024 -0.00031 3.27923 R2 3.24083 -0.00002 0.00024 -0.00013 0.00010 3.24093 R3 2.56169 0.00003 0.00019 0.00001 0.00020 2.56189 R4 2.54441 -0.00006 -0.00010 -0.00010 -0.00020 2.54421 R5 2.65532 0.00001 -0.00019 -0.00009 -0.00027 2.65504 R6 1.84985 -0.00003 0.00009 -0.00012 -0.00002 1.84983 R7 2.54972 -0.00001 -0.00035 0.00031 -0.00003 2.54968 R8 2.54103 0.00005 0.00020 -0.00013 0.00007 2.54110 R9 2.72573 0.00006 -0.00048 0.00022 -0.00026 2.72547 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 2.49836 0.00002 -0.00044 0.00041 -0.00004 2.49832 R13 2.46449 0.00006 0.00000 0.00011 0.00012 2.46460 R14 2.60064 -0.00000 -0.00019 0.00012 -0.00007 2.60057 R15 2.19835 0.00006 -0.00015 0.00008 -0.00007 2.19828 R16 2.04404 0.00001 -0.00010 0.00014 0.00004 2.04408 R17 2.04218 -0.00002 0.00008 -0.00005 0.00003 2.04221 R18 2.93679 0.00012 -0.00073 0.00063 -0.00011 2.93668 R19 2.06084 -0.00002 0.00028 -0.00019 0.00009 2.06093 R20 2.06195 -0.00004 0.00029 -0.00020 0.00009 2.06204 R21 2.95242 0.00023 -0.00094 0.00114 0.00020 2.95262 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 2.83811 0.00010 -0.00068 0.00077 0.00009 2.83821 R25 2.06579 -0.00007 0.00016 -0.00019 -0.00003 2.06576 R26 2.06436 -0.00000 -0.00001 -0.00000 -0.00001 2.06435 R27 2.06551 -0.00005 0.00017 -0.00020 -0.00003 2.06547 R28 2.06561 0.00003 -0.00009 0.00014 0.00005 2.06565 R29 2.59178 -0.00000 0.00008 -0.00008 0.00000 2.59178 R30 2.04286 0.00002 -0.00006 0.00008 0.00002 2.04288 R31 2.77175 -0.00002 -0.00002 -0.00006 -0.00008 2.77167 R32 2.70050 -0.00008 0.00035 -0.00029 0.00006 2.70056 R33 2.65145 0.00010 -0.00035 0.00033 -0.00002 2.65143 R34 2.65096 0.00014 -0.00048 0.00048 -0.00000 2.65096 R35 2.61902 -0.00008 0.00012 -0.00023 -0.00011 2.61891 R36 2.05123 -0.00001 0.00007 -0.00004 0.00003 2.05126 R37 2.65107 0.00016 -0.00041 0.00049 0.00008 2.65116 R38 2.05052 0.00002 -0.00001 0.00006 0.00005 2.05057 R39 2.64956 0.00007 -0.00026 0.00024 -0.00002 2.64955 R40 2.62045 -0.00009 0.00017 -0.00026 -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 2.63562 R44 2.63940 0.00000 0.00012 -0.00008 0.00004 2.63943 R45 2.62187 0.00005 -0.00007 0.00018 0.00011 2.62198 R46 2.04651 0.00001 -0.00002 0.00000 -0.00002 2.04649 R47 2.62237 0.00005 -0.00020 0.00019 -0.00002 2.62236 R48 2.63036 -0.00003 0.00014 -0.00010 0.00003 2.63040 R49 2.04966 0.00001 -0.00007 0.00005 -0.00001 2.04965 R50 2.62013 -0.00001 -0.00009 0.00001 -0.00009 2.62004 R51 2.05019 -0.00000 0.00004 -0.00001 0.00002 2.05021 A1 1.56426 0.00005 -0.00026 0.00044 0.00018 1.56444 A2 1.85010 0.00002 0.00113 -0.00101 0.00012 1.85022 A3 1.91564 -0.00005 0.00047 -0.00074 -0.00028 1.91536 A4 2.11160 0.00005 0.00035 0.00050 0.00085 2.11245 A5 2.25162 -0.00001 -0.00065 0.00027 -0.00039 2.25123 A6 1.78622 0.00008 -0.00093 0.00143 0.00051 1.78673 A7 1.78435 0.00005 -0.00058 0.00102 0.00044 1.78479 A8 1.96152 -0.00005 0.00002 -0.00003 -0.00001 1.96151 A9 2.01089 -0.00008 0.00097 -0.00155 -0.00059 2.01031 A10 2.12143 0.00003 -0.00051 0.00077 0.00026 2.12169 A11 2.15083 0.00005 -0.00045 0.00078 0.00033 2.15116 A12 1.92762 -0.00001 0.00007 -0.00015 -0.00008 1.92754 A13 2.14406 -0.00002 0.00039 -0.00037 0.00001 2.14407 A14 2.21147 0.00003 -0.00045 0.00053 0.00008 2.21155 A15 1.94248 -0.00001 0.00045 -0.00042 0.00003 1.94251 A16 1.90306 0.00002 -0.00072 0.00041 -0.00031 1.90274 A17 1.86541 0.00002 0.00015 0.00045 0.00060 1.86601 A18 1.93521 -0.00001 -0.00029 -0.00015 -0.00044 1.93477 A19 1.91768 -0.00000 -0.00019 0.00029 0.00009 1.91777 A20 1.89819 -0.00002 0.00064 -0.00056 0.00007 1.89826 A21 1.91637 0.00002 -0.00021 0.00059 0.00038 1.91675 A22 1.93032 0.00001 -0.00058 0.00062 0.00003 1.93035 A23 1.87351 -0.00002 0.00021 -0.00035 -0.00014 1.87337 A24 1.91011 0.00002 -0.00020 0.00035 0.00014 1.91026 A25 1.90266 -0.00004 0.00035 -0.00067 -0.00033 1.90233 A26 1.93043 0.00000 0.00046 -0.00056 -0.00010 1.93032 A27 1.94020 -0.00009 0.00032 -0.00057 -0.00025 1.93996 A28 1.91473 0.00003 -0.00134 0.00147 0.00013 1.91485 A29 1.88943 0.00005 0.00024 -0.00015 0.00009 1.88952 A30 1.91324 0.00008 -0.00081 0.00078 -0.00003 1.91320 A31 1.90971 -0.00002 0.00078 -0.00083 -0.00005 1.90966 A32 1.89586 -0.00005 0.00085 -0.00073 0.00013 1.89599 A33 1.92110 0.00000 -0.00030 0.00000 -0.00029 1.92080 A34 1.92910 -0.00003 0.00035 -0.00025 0.00010 1.92919 A35 1.92835 0.00001 0.00010 0.00006 0.00016 1.92851 A36 1.89762 0.00001 -0.00010 0.00014 0.00004 1.89766 A37 1.89451 -0.00000 -0.00020 0.00008 -0.00012 1.89439 A38 1.89237 0.00000 0.00015 -0.00002 0.00013 1.89249 A39 1.98196 -0.00003 0.00033 -0.00040 -0.00007 1.98189 A40 2.15492 0.00007 0.00101 -0.00015 0.00086 2.15578 A41 2.14630 -0.00004 -0.00132 0.00055 -0.00078 2.14552 A42 1.92677 -0.00006 0.00023 -0.00047 -0.00025 1.92652 A43 2.10821 0.00002 -0.00018 0.00026 0.00008 2.10829 A44 2.24788 0.00004 -0.00004 0.00025 0.00021 2.24809 A45 1.99017 0.00008 -0.00031 0.00044 0.00013 1.99030 A46 2.08403 -0.00008 0.00013 -0.00031 -0.00018 2.08385 A47 2.20893 -0.00000 0.00018 -0.00015 0.00003 2.20896 A48 2.11552 0.00001 0.00013 -0.00008 0.00006 2.11557 A49 2.08970 -0.00007 0.00012 -0.00026 -0.00014 2.08956 A50 2.07797 0.00006 -0.00025 0.00034 0.00009 2.07805 A51 2.10707 -0.00005 0.00018 -0.00024 -0.00006 2.10700 A52 2.09769 0.00004 -0.00031 0.00032 0.00001 2.09770 A53 2.07826 0.00000 0.00013 -0.00007 0.00006 2.07831 A54 2.08872 -0.00003 0.00024 -0.00019 0.00005 2.08878 A55 2.10168 -0.00002 0.00026 -0.00025 0.00001 2.10169 A56 2.09273 0.00005 -0.00050 0.00044 -0.00006 2.09267 A57 2.09251 0.00003 0.00022 -0.00004 0.00018 2.09269 A58 2.09372 -0.00010 0.00034 -0.00045 -0.00011 2.09361 A59 2.09696 0.00007 -0.00056 0.00049 -0.00007 2.09688 A60 2.08842 -0.00005 0.00042 -0.00035 0.00007 2.08849 A61 2.09278 0.00005 -0.00052 0.00043 -0.00009 2.09270 A62 2.10197 0.00000 0.00010 -0.00008 0.00002 2.10199 A63 2.10719 -0.00001 -0.00003 -0.00004 -0.00007 2.10712 A64 2.08249 0.00003 -0.00025 0.00028 0.00003 2.08252 A65 2.09347 -0.00002 0.00028 -0.00024 0.00004 2.09352 A66 2.10002 0.00001 -0.00041 0.00038 -0.00003 2.09999 A67 2.13668 0.00002 0.00021 -0.00018 0.00003 2.13670 A68 2.04585 -0.00003 0.00016 -0.00016 -0.00000 2.04585 A69 2.09372 0.00001 -0.00010 0.00011 0.00001 2.09372 A70 2.08759 -0.00002 -0.00005 -0.00012 -0.00018 2.08741 A71 2.10186 0.00000 0.00016 0.00002 0.00017 2.10204 A72 2.07042 0.00002 0.00001 0.00008 0.00009 2.07050 A73 2.07688 0.00002 -0.00016 0.00012 -0.00004 2.07683 A74 2.13589 -0.00004 0.00015 -0.00020 -0.00004 2.13585 A75 2.06316 0.00002 -0.00011 0.00013 0.00002 2.06319 A76 2.10054 -0.00002 -0.00001 -0.00010 -0.00011 2.10043 A77 2.11949 -0.00000 0.00011 -0.00003 0.00008 2.11957 A78 2.08242 -0.00001 0.00009 -0.00009 -0.00001 2.08241 A79 2.11925 0.00000 0.00007 0.00002 0.00009 2.11934 A80 2.08151 0.00000 -0.00016 0.00008 -0.00008 2.08143 A81 2.08331 -0.00001 0.00026 -0.00024 0.00002 2.08333 A82 2.05450 -0.00003 -0.00008 0.00003 -0.00005 2.05445 A83 2.14533 0.00004 -0.00018 0.00021 0.00002 2.14535 A84 3.14458 -0.00027 0.00221 -0.01204 -0.00983 3.13475 A85 3.14265 -0.00004 -0.00079 -0.00078 -0.00157 3.14107 D1 0.00282 -0.00009 -0.00110 -0.00195 -0.00306 -0.00023 D2 3.13934 -0.00004 0.00009 -0.00008 0.00001 3.13935 D3 0.00542 0.00010 0.00073 0.00235 0.00308 0.00850 D4 -3.11091 0.00004 0.00049 0.00088 0.00137 -3.10954 D5 1.27929 0.00005 0.00276 -0.00060 0.00217 1.28146 D6 -0.83046 -0.00000 0.00353 -0.00181 0.00172 -0.82874 D7 -2.93790 0.00000 0.00319 -0.00128 0.00191 -2.93599 D8 0.00877 0.00000 0.00001 -0.00024 -0.00024 0.00853 D9 3.05920 0.00002 0.00167 -0.00000 0.00168 3.06088 D10 -0.01031 -0.00001 0.00012 0.00002 0.00014 -0.01018 D11 3.14003 -0.00000 -0.00088 0.00019 -0.00069 3.13934 D12 -3.05130 -0.00003 -0.00181 -0.00025 -0.00206 -3.05336 D13 0.09905 -0.00002 -0.00281 -0.00008 -0.00289 0.09616 D14 -1.56083 0.00002 0.00223 0.00011 0.00234 -1.55849 D15 2.58213 0.00002 0.00279 0.00029 0.00309 2.58522 D16 0.53311 0.00002 0.00234 0.00050 0.00284 0.53595 D17 1.47028 0.00003 0.00434 0.00035 0.00469 1.47497 D18 -0.66994 0.00004 0.00490 0.00053 0.00544 -0.66451 D19 -2.71897 0.00004 0.00445 0.00074 0.00519 -2.71378 D20 -0.00473 0.00000 -0.00013 0.00041 0.00028 -0.00445 D21 3.12911 -0.00001 0.00023 -0.00026 -0.00003 3.12907 D22 -0.00115 -0.00001 0.00020 -0.00040 -0.00020 -0.00135 D23 -3.13484 -0.00000 -0.00016 0.00028 0.00011 -3.13473 D24 0.00679 0.00001 -0.00019 0.00022 0.00003 0.00682 D25 3.13921 0.00000 0.00086 0.00004 0.00090 3.14011 D26 -0.01032 0.00006 0.00115 0.00098 0.00213 -0.00819 D27 3.13632 0.00001 -0.00005 -0.00087 -0.00092 3.13540 D28 0.01481 0.00002 -0.00058 0.00090 0.00033 0.01513 D29 -3.13736 -0.00001 -0.00077 -0.00007 -0.00085 -3.13821 D30 0.94080 -0.00003 0.00131 0.00093 0.00223 0.94303 D31 3.06268 0.00002 0.00032 0.00229 0.00261 3.06529 D32 -1.10709 0.00001 0.00097 0.00140 0.00237 -1.10472 D33 3.06240 -0.00001 0.00050 0.00106 0.00155 3.06396 D34 -1.09889 0.00003 -0.00050 0.00242 0.00193 -1.09697 D35 1.01452 0.00003 0.00016 0.00153 0.00169 1.01621 D36 -1.12191 -0.00004 0.00097 0.00045 0.00142 -1.12049 D37 0.99998 -0.00000 -0.00002 0.00181 0.00179 1.00177 D38 3.11339 -0.00001 0.00064 0.00092 0.00155 3.11495 D39 -1.04137 -0.00001 0.00201 -0.00060 0.00141 -1.03996 D40 1.07763 0.00005 0.00029 0.00100 0.00129 1.07892 D41 -3.13938 0.00003 0.00070 0.00087 0.00157 -3.13781 D42 3.12836 -0.00006 0.00278 -0.00195 0.00082 3.12918 D43 -1.03583 0.00000 0.00106 -0.00036 0.00070 -1.03513 D44 1.03035 -0.00002 0.00147 -0.00049 0.00098 1.03133 D45 1.03185 -0.00003 0.00219 -0.00099 0.00120 1.03305 D46 -3.13233 0.00003 0.00047 0.00060 0.00108 -3.13126 D47 -1.06616 0.00001 0.00088 0.00047 0.00136 -1.06480 D48 -0.03504 0.00001 0.00314 -0.00045 0.00269 -0.03235 D49 -3.13715 0.00001 0.00445 -0.00161 0.00283 -3.13432 D50 2.03981 0.00001 0.00320 -0.00031 0.00289 2.04270 D51 -1.06230 0.00001 0.00451 -0.00148 0.00303 -1.05927 D52 -2.14241 0.00002 0.00346 -0.00066 0.00280 -2.13961 D53 1.03866 0.00002 0.00476 -0.00182 0.00294 1.04160 D54 1.00516 0.00001 -0.00242 0.00172 -0.00070 1.00446 D55 3.10162 0.00001 -0.00251 0.00173 -0.00078 3.10084 D56 -1.08696 0.00001 -0.00204 0.00158 -0.00046 -1.08742 D57 -1.11471 -0.00001 -0.00040 -0.00027 -0.00067 -1.11538 D58 0.98175 -0.00002 -0.00049 -0.00026 -0.00075 0.98100 D59 3.07635 -0.00002 -0.00002 -0.00041 -0.00043 3.07592 D60 3.09112 0.00001 -0.00142 0.00064 -0.00078 3.09034 D61 -1.09560 0.00001 -0.00152 0.00066 -0.00086 -1.09646 D62 0.99900 0.00001 -0.00105 0.00051 -0.00054 0.99846 D63 2.34923 -0.00002 -0.00242 -0.00423 -0.00665 2.34258 D64 -0.79792 0.00004 -0.00111 -0.00219 -0.00330 -0.80121 D65 -1.79884 -0.00006 -0.00343 -0.00347 -0.00690 -1.80574 D66 1.33720 -0.00000 -0.00212 -0.00143 -0.00355 1.33366 D67 0.28704 -0.00006 -0.00245 -0.00446 -0.00690 0.28013 D68 -2.86011 -0.00001 -0.00114 -0.00242 -0.00355 -2.86366 D69 -0.01238 -0.00009 -0.00026 -0.00234 -0.00261 -0.01499 D70 3.14068 -0.00006 -0.00005 -0.00128 -0.00133 3.13935 D71 3.10136 -0.00002 0.00000 -0.00073 -0.00072 3.10064 D72 -0.02876 0.00001 0.00022 0.00033 0.00055 -0.02821 D73 2.85068 0.00003 0.00057 0.00073 0.00129 2.85198 D74 -0.28872 0.00003 0.00043 0.00074 0.00117 -0.28754 D75 -0.30294 -0.00001 0.00034 -0.00038 -0.00004 -0.30298 D76 2.84085 -0.00001 0.00020 -0.00036 -0.00016 2.84069 D77 3.13319 -0.00000 -0.00013 -0.00016 -0.00029 3.13290 D78 -0.02841 0.00000 -0.00041 0.00009 -0.00033 -0.02874 D79 -0.01058 -0.00000 0.00000 -0.00017 -0.00017 -0.01075 D80 3.11100 0.00000 -0.00028 0.00007 -0.00021 3.11080 D81 -3.13654 0.00000 0.00017 0.00010 0.00027 -3.13627 D82 -0.00395 0.00000 0.00038 0.00002 0.00039 -0.00355 D83 0.00720 0.00000 0.00004 0.00011 0.00015 0.00735 D84 3.13979 0.00000 0.00024 0.00003 0.00028 3.14007 D85 0.00681 0.00000 -0.00008 0.00011 0.00002 0.00683 D86 3.13820 0.00000 -0.00016 0.00025 0.00010 3.13830 D87 -3.11500 -0.00000 0.00020 -0.00014 0.00006 -3.11494 D88 0.01640 0.00000 0.00012 0.00001 0.00013 0.01653 D89 3.13812 0.00000 0.00002 0.00024 0.00026 3.13837 D90 0.00044 0.00000 0.00012 0.00002 0.00015 0.00059 D91 0.00667 0.00000 0.00009 0.00010 0.00018 0.00685 D92 -3.13101 -0.00000 0.00019 -0.00012 0.00007 -3.13094 D93 -3.14145 -0.00001 0.00003 -0.00030 -0.00028 3.14146 D94 0.00397 -0.00000 -0.00014 -0.00013 -0.00027 0.00369 D95 -0.00377 -0.00000 -0.00008 -0.00008 -0.00016 -0.00394 D96 -3.14154 -0.00000 -0.00025 0.00009 -0.00016 3.14148 D97 -0.00011 0.00000 -0.00000 0.00002 0.00001 -0.00009 D98 -3.13264 -0.00000 -0.00020 0.00009 -0.00011 -3.13275 D99 3.13764 -0.00000 0.00017 -0.00015 0.00001 3.13766 D100 0.00511 -0.00000 -0.00003 -0.00008 -0.00011 0.00500 D101 -3.10319 -0.00000 0.00012 -0.00052 -0.00040 -3.10359 D102 0.03256 0.00000 0.00017 -0.00051 -0.00035 0.03221 D103 0.00093 0.00000 -0.00111 0.00059 -0.00053 0.00040 D104 3.13667 0.00000 -0.00107 0.00059 -0.00048 3.13620 D105 -0.02869 0.00003 0.00029 0.00067 0.00096 -0.02773 D106 3.10214 -0.00000 0.00003 0.00027 0.00030 3.10244 D107 -3.13196 0.00002 0.00157 -0.00047 0.00110 -3.13086 D108 -0.00112 -0.00001 0.00130 -0.00087 0.00043 -0.00069 D109 3.13931 -0.00000 0.00046 -0.00030 0.00016 3.13947 D110 -0.00000 0.00001 0.00024 0.00009 0.00033 0.00032 D111 0.00361 -0.00000 0.00041 -0.00030 0.00011 0.00372 D112 -3.13570 0.00000 0.00019 0.00009 0.00028 -3.13542 D113 -3.14007 0.00000 0.00030 -0.00013 0.00017 -3.13990 D114 0.00088 0.00000 -0.00018 0.00025 0.00006 0.00094 D115 -0.00077 -0.00001 0.00052 -0.00052 0.00000 -0.00077 D116 3.14018 -0.00000 0.00004 -0.00015 -0.00011 3.14007 D117 0.00059 -0.00000 -0.00036 0.00025 -0.00011 0.00048 D118 3.14122 -0.00000 -0.00055 0.00034 -0.00022 3.14101 D119 -3.14036 -0.00000 0.00013 -0.00013 0.00000 -3.14035 D120 0.00028 -0.00001 -0.00006 -0.00004 -0.00011 0.00018 D121 3.13137 -0.00002 -0.00083 0.00006 -0.00077 3.13060 D122 0.00037 0.00001 -0.00057 0.00045 -0.00012 0.00025 D123 -0.00929 -0.00002 -0.00064 -0.00002 -0.00066 -0.00996 D124 -3.14029 0.00001 -0.00038 0.00037 -0.00001 -3.14030 Item Value Threshold Converged? Maximum Force 0.000274 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.023350 0.000006 NO RMS Displacement 0.005240 0.000004 NO Predicted change in Energy=-3.854156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997378 7.977478 6.703515 2 9 0 -2.012134 10.803647 2.827717 3 9 0 2.458548 9.473516 0.050547 4 8 0 1.048548 8.393283 4.504987 5 7 0 1.084226 11.157180 5.096928 6 7 0 2.107514 10.873631 5.929342 7 7 0 2.705737 12.482931 4.456015 8 7 0 -0.529275 7.362838 6.476173 9 7 0 3.813692 4.274324 11.920497 10 6 0 3.052365 11.695411 5.506734 11 6 0 1.459007 12.109085 4.224223 12 6 0 -0.144079 10.402797 5.144697 13 6 0 -0.084658 9.167346 4.203889 14 6 0 -1.388114 8.322319 4.371862 15 6 0 -1.378216 7.100257 3.446291 16 6 0 -1.520218 7.873033 5.798900 17 6 0 -2.203119 7.289591 8.058976 18 6 0 -0.888507 7.033896 7.763253 19 6 0 3.018449 4.742455 11.212218 20 6 0 0.112142 6.450954 8.663306 21 6 0 -0.089848 6.417949 10.051376 22 6 0 0.857897 5.855396 10.891576 23 6 0 2.036157 5.320152 10.349883 24 6 0 2.253731 5.355039 8.965227 25 6 0 1.296475 5.916881 8.134116 26 6 0 0.061625 9.645251 2.768237 27 6 0 1.200727 9.322109 2.031184 28 6 0 1.347190 9.799917 0.736821 29 6 0 0.392266 10.602193 0.128413 30 6 0 -0.749427 10.931306 0.853490 31 6 0 -0.893802 10.452462 2.146608 32 1 0 4.024463 11.731574 5.979756 33 1 0 0.800623 12.494638 3.458865 34 1 0 0.850388 7.942163 5.350825 35 1 0 -2.242590 8.957979 4.125311 36 1 0 -2.741787 7.093883 8.975599 37 1 0 -0.986455 6.851648 10.482960 38 1 0 0.698001 5.835246 11.964656 39 1 0 3.166602 4.939968 8.550388 40 1 0 1.456282 5.938934 7.061466 41 1 0 1.968704 8.702579 2.477488 42 1 0 0.541207 10.958726 -0.885055 43 1 0 -1.528781 11.555446 0.429084 44 1 0 -0.973726 11.057050 4.874434 45 1 0 -0.276371 10.076647 6.177561 46 1 0 -0.499170 6.484114 3.648763 47 1 0 -2.274664 6.494496 3.601487 48 1 0 -1.349604 7.413295 2.399368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896912 0.000000 3 F 8.733112 5.428528 0.000000 4 O 4.623412 4.241564 4.795523 0.000000 5 N 5.417667 3.855094 5.494492 2.826800 0.000000 6 N 5.920049 5.157178 6.053410 3.049972 1.349234 7 N 7.607620 5.265896 5.340957 4.412924 2.190362 8 N 2.553625 5.229653 7.393965 2.727071 4.347727 9 N 9.344567 12.619467 13.029340 8.921974 10.069001 10 C 7.201021 5.798408 5.921099 3.990342 2.081155 11 C 6.563263 3.962728 5.036356 3.748932 1.344692 12 C 4.056279 3.003116 5.795480 2.422754 1.442258 13 C 4.018439 2.878627 4.879743 1.404988 2.474520 14 C 2.853989 2.988440 5.898798 2.441327 3.830747 15 C 3.741753 3.807832 5.646609 2.946513 5.024625 16 C 1.735292 4.202191 7.171868 2.922915 4.249884 17 C 1.715025 6.304850 9.520273 4.941894 5.876956 18 C 2.541797 6.311345 8.754447 4.026960 5.291732 19 C 8.184372 11.504115 12.135868 7.886443 9.071200 20 C 3.979971 7.583705 9.424496 4.684135 5.984360 21 C 4.700428 8.666647 10.763242 5.996692 6.955955 22 C 6.075050 9.886763 11.540398 6.875008 7.857358 23 C 6.759723 10.150880 11.113287 6.676998 7.910158 24 C 6.290205 9.249539 9.822185 5.529660 7.070808 25 C 4.972912 7.936324 8.907533 4.400523 6.060552 26 C 5.255985 2.376109 3.627750 2.357487 2.958791 27 C 6.423612 3.626554 2.351162 2.646805 3.574891 28 C 7.602500 4.082203 1.346338 4.033223 4.574041 29 C 7.849254 3.620493 2.355737 4.946149 5.047074 30 C 6.928288 2.346976 3.613997 4.796635 4.628182 31 C 5.596068 1.355694 4.073089 3.684412 3.621272 32 H 7.995206 6.872910 6.535015 4.709055 3.123188 33 H 6.734783 3.342066 4.846909 4.239924 2.133653 34 H 4.078765 4.769507 5.746665 0.978886 3.233493 35 H 2.859760 2.267895 6.242609 3.360748 4.104659 36 H 2.451210 7.217423 10.600126 6.003453 6.796532 37 H 4.426681 8.676004 11.295019 6.500310 7.199629 38 H 6.776768 10.747720 12.581038 7.893864 8.697001 39 H 7.115621 9.692832 9.659280 5.725103 7.410560 40 H 4.911097 7.322566 7.915225 3.567304 5.588195 41 H 6.561025 4.514889 2.593132 2.247911 3.697139 42 H 8.887959 4.508689 2.599500 5.990947 6.009857 43 H 7.370693 2.559740 4.514035 5.766705 5.364251 44 H 4.113936 2.309016 6.128456 3.364779 2.072365 45 H 3.476639 3.842247 6.736753 2.717836 2.046105 46 H 4.219324 4.649897 5.534598 2.602591 5.142167 47 H 3.513422 4.385935 6.624728 3.932613 5.937938 48 H 4.643183 3.480936 4.925798 3.338434 5.216995 6 7 8 9 10 6 N 0.000000 7 N 2.262390 0.000000 8 N 4.424630 6.384489 0.000000 9 N 9.075012 11.150215 7.618460 0.000000 10 C 1.321613 1.358069 5.704309 9.838115 0.000000 11 C 2.203256 1.322053 5.617063 11.232126 2.086804 12 C 2.430438 3.594815 3.341041 9.956586 3.466869 13 C 3.270202 4.340850 2.935508 9.934024 4.234316 14 C 4.599386 5.837584 2.467050 10.021324 5.690653 15 C 5.705630 6.831647 3.157505 10.332181 6.707527 16 C 4.709676 6.396343 1.304211 8.881174 5.966947 17 C 5.996853 8.003061 2.304861 7.759200 7.317466 18 C 5.204127 7.317677 1.376163 6.856281 6.507847 19 C 8.144317 10.279058 6.471697 1.163279 8.994292 20 C 5.569214 7.798256 2.454893 5.389665 6.790669 21 C 6.455437 8.712483 3.723974 4.829738 7.640607 22 C 7.167147 9.420997 4.867485 3.506450 8.241237 23 C 7.098408 9.300077 5.075395 2.592338 8.070483 24 C 6.300226 8.446547 4.239312 3.512128 7.266313 25 C 5.485270 7.656857 2.858833 4.834362 6.586174 26 C 3.960703 4.229935 4.394015 11.255609 4.543902 27 C 4.292450 4.258598 5.156508 11.406412 4.597888 28 C 5.356607 4.782951 6.511578 12.715755 5.408566 29 C 6.055290 5.255231 7.185869 13.813085 6.098982 30 C 5.824922 5.227225 6.663107 13.697303 6.057240 31 C 4.847098 4.734221 5.331396 12.484341 5.329878 32 H 2.100785 2.150665 6.329993 9.536635 1.081680 33 H 3.230926 2.150326 6.099848 12.175852 3.146883 34 H 3.241690 4.986139 1.872297 8.086706 4.354294 35 H 5.084059 6.084455 3.317601 10.926120 6.118693 36 H 6.861625 8.896291 3.348832 7.719886 8.171859 37 H 6.817949 9.037018 4.065054 5.634761 8.033488 38 H 7.987306 10.227532 5.827794 3.485106 9.032680 39 H 6.572663 8.594916 4.881820 3.495631 7.410323 40 H 5.104610 7.153559 2.512470 5.651415 6.172657 41 H 4.080200 4.329994 4.901458 10.591687 4.394052 42 H 6.992608 5.961159 8.262204 14.811230 6.906779 43 H 6.628752 5.916717 7.425918 14.615379 6.840250 44 H 3.261980 3.968206 4.050964 10.889065 4.125132 45 H 2.525808 4.200821 2.741877 9.131094 3.761767 46 H 5.591396 6.849007 2.960965 9.586737 6.574426 47 H 6.618099 7.835558 3.473359 10.545291 7.684837 48 H 6.032107 6.810051 4.158825 11.276730 6.882556 11 12 13 14 15 11 C 0.000000 12 C 2.515666 0.000000 13 C 3.322220 1.554024 0.000000 14 C 4.739988 2.544265 1.562460 0.000000 15 C 5.808905 3.913368 2.553450 1.533041 0.000000 16 C 5.412903 2.953209 2.506020 1.501915 2.480346 17 C 7.165474 4.735475 4.782837 3.914789 4.689688 18 C 6.617635 4.331339 4.226919 3.662126 4.345155 19 C 10.272836 8.880082 8.850175 8.889527 9.230358 20 C 7.316690 5.297483 5.225315 4.916225 5.464431 21 C 8.291181 6.321190 6.461602 6.129355 6.764065 22 C 9.160980 7.396582 7.522139 7.323725 7.872874 23 C 9.162228 7.594779 7.554601 7.515009 7.904827 24 C 8.290105 6.769477 6.532388 6.570144 6.833409 25 C 7.325098 5.579898 5.283912 5.210345 5.525400 26 C 3.184815 2.502749 1.520161 2.534463 3.001649 27 C 3.555751 3.559544 2.529192 3.630488 3.686475 28 C 4.184105 4.692198 3.804064 4.783169 4.696513 29 C 4.492696 5.048814 4.346924 5.135605 5.138724 30 C 4.198355 4.365802 3.844301 4.426474 4.668504 31 C 3.549168 3.090807 2.557077 3.119873 3.627825 32 H 3.131449 4.454179 5.158861 6.595781 7.553574 33 H 1.080691 2.847857 3.522735 4.799206 5.817805 34 H 4.359230 2.661987 1.921157 2.472605 3.050038 35 H 4.862208 2.744156 2.169488 1.093152 2.158551 36 H 8.085449 5.689711 5.841985 4.953371 5.694964 37 H 8.531864 6.466630 6.752956 6.298390 7.051949 38 H 9.992721 8.251270 8.482036 8.257598 8.858525 39 H 8.545631 7.238912 6.879932 7.045978 7.167567 40 H 6.791223 5.114805 4.578524 4.583129 4.738411 41 H 3.862015 3.803761 2.722640 3.873174 3.835087 42 H 5.316992 6.093979 5.431216 6.189353 6.110035 43 H 4.861735 5.048069 4.694429 5.100823 5.382836 44 H 2.729055 1.090597 2.193411 2.811236 4.226041 45 H 3.310267 1.091185 2.181505 2.752124 4.187218 46 H 5.983804 4.209512 2.771231 2.166124 1.092405 47 H 6.771389 4.711232 3.507583 2.172645 1.093001 48 H 5.767914 4.234058 2.816572 2.172220 1.093096 16 17 18 19 20 16 C 0.000000 17 C 2.432016 0.000000 18 C 2.227530 1.371509 0.000000 19 C 7.726838 6.610265 5.693010 0.000000 20 C 3.590506 2.535539 1.466702 4.226410 0.000000 21 C 4.716649 3.032380 2.500550 3.717035 1.403077 22 C 5.971737 4.410255 3.771630 2.451415 2.424052 23 C 6.314780 5.205612 4.263945 1.429074 2.797336 24 C 5.532506 4.942398 3.759915 2.451330 2.424581 25 C 4.148918 3.759938 2.481815 3.717416 1.402826 26 C 3.850702 6.218530 5.715952 10.202011 6.705067 27 C 4.868167 7.214677 6.515936 10.419631 7.308460 28 C 6.128586 8.515891 7.875275 11.751807 8.693105 29 C 6.577259 8.977928 8.524312 12.809531 9.495033 30 C 5.865512 8.203313 7.934354 12.641282 9.044838 31 C 4.514984 6.831849 6.575204 11.405926 7.713063 32 H 6.757554 7.926989 7.027539 8.788544 7.098778 33 H 5.676381 7.568091 7.155461 11.186133 8.005394 34 H 2.413571 4.133260 3.109423 7.021008 3.706919 35 H 2.121280 4.273032 4.332465 9.781279 5.694149 36 H 3.491521 1.081047 2.215407 6.611505 2.942073 37 H 4.823748 2.747319 2.727566 4.584732 2.163009 38 H 6.862187 5.077986 4.648178 2.672983 3.408993 39 H 6.175746 5.881846 4.631201 2.673256 3.409627 40 H 3.767541 4.026228 2.681320 4.593546 2.152852 41 H 4.887996 7.110109 6.235981 9.647800 6.839663 42 H 7.645013 10.049357 9.604249 13.824715 10.567654 43 H 6.511156 8.767411 8.639698 13.541422 9.826031 44 H 3.360246 5.083942 4.953615 9.796891 6.062242 45 H 2.558604 3.875534 3.485321 8.040971 4.413108 46 H 2.755854 4.796063 4.169277 8.521319 5.051777 47 H 2.701514 4.528411 4.419579 9.434507 5.596495 48 H 3.434718 5.724941 5.397019 10.192133 6.503824 21 22 23 24 25 21 C 0.000000 22 C 1.385866 0.000000 23 C 2.411258 1.402931 0.000000 24 C 2.793181 2.430953 1.402079 0.000000 25 C 2.418439 2.792798 2.410983 1.386634 0.000000 26 C 7.967592 8.999205 8.949112 7.849455 6.649681 27 C 8.626888 9.520618 9.268999 8.057755 6.989314 28 C 10.013177 10.904940 10.627979 9.396033 8.354670 29 C 10.779866 11.772619 11.622425 10.444471 9.319926 30 C 10.266768 11.362725 11.376555 10.291453 9.074011 31 C 8.911171 10.033739 10.110340 9.076577 7.824260 32 H 7.857497 8.287496 8.009851 7.260078 6.774499 33 H 9.010010 9.966344 10.024266 9.132657 8.085216 34 H 5.030154 5.920691 5.768152 4.661169 3.470947 35 H 6.797374 8.063584 8.383719 7.524817 6.151729 36 H 2.940571 4.261753 5.278591 5.289507 4.289637 37 H 1.085478 2.135678 3.391073 3.878422 3.406263 38 H 2.149626 1.085114 2.159508 3.412839 3.877870 39 H 3.878384 3.413106 2.158848 1.085222 2.150585 40 H 3.399931 3.877472 3.396002 2.145033 1.084713 41 H 8.174408 8.951939 8.568545 7.306027 6.341091 42 H 11.858431 12.838742 12.659076 11.461331 10.360312 43 H 11.002404 12.151153 12.247853 11.207952 9.957057 44 H 7.007369 8.161987 8.482448 7.724248 6.496204 45 H 5.331726 6.428644 6.736490 6.038716 4.858560 46 H 6.416025 7.395625 7.258629 6.092460 4.864615 47 H 6.810312 7.960326 8.093399 7.111571 5.799258 48 H 7.818626 8.911661 8.891305 7.767300 6.490633 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.408994 1.387490 0.000000 29 C 2.827319 2.431617 1.387691 0.000000 30 C 2.444994 2.789190 2.385258 1.391947 0.000000 31 C 1.396728 2.382870 2.726786 2.397812 1.386467 32 H 5.510960 5.419430 6.195761 6.979008 7.050465 33 H 3.023589 3.501899 3.869080 3.852273 3.410959 34 H 3.192556 3.612063 4.998709 5.878709 5.632087 35 H 2.761050 4.046528 5.007719 5.061729 4.102239 36 H 7.273234 8.290555 9.587483 10.020141 9.201303 37 H 8.271616 9.073006 10.446311 11.098833 10.460711 38 H 9.974729 10.539677 11.924946 12.763773 12.309463 39 H 8.075509 8.097397 9.379829 10.520807 10.510645 40 H 5.840691 6.067529 7.410818 8.422905 8.266069 41 H 2.147119 1.082956 2.149501 3.407616 3.872058 42 H 3.911746 3.408509 2.150099 1.084627 2.165416 43 H 3.413190 3.873594 3.383459 2.165529 1.084925 44 H 2.738830 3.977730 4.907839 4.959591 4.029158 45 H 3.453090 4.465824 5.684557 6.108639 5.412944 46 H 3.329055 3.682448 4.783619 5.490546 5.258678 47 H 4.009964 4.747587 5.678904 6.003993 5.437198 48 H 2.666320 3.206761 3.966450 4.284906 3.889262 31 32 33 34 35 31 C 0.000000 32 H 6.365412 0.000000 33 H 2.960334 4.162967 0.000000 34 H 4.428408 4.982965 4.930214 0.000000 35 H 2.822759 7.099841 4.713094 3.478545 0.000000 36 H 7.831361 8.733006 8.494185 5.173228 5.220091 37 H 9.081255 8.318763 9.185580 5.558959 6.814264 38 H 10.965700 9.036098 10.803078 6.942988 8.936099 39 H 9.374586 7.312317 9.412465 4.961374 8.061332 40 H 7.074648 6.428089 7.509053 2.703022 5.605113 41 H 3.371278 5.066244 4.087447 3.175677 4.529409 42 H 3.392129 7.736665 4.614755 6.934078 6.070937 43 H 2.137677 7.853629 3.935451 6.552845 4.573669 44 H 2.795165 5.163197 2.686784 3.640997 2.564625 45 H 4.095246 4.612492 3.794457 2.551294 3.054368 46 H 4.261454 7.309762 6.152392 2.616148 3.063759 47 H 4.437222 8.530073 6.743845 3.862884 2.518764 48 H 3.083533 7.768353 5.618368 3.718973 2.482409 36 37 38 39 40 36 H 0.000000 37 H 2.326371 0.000000 38 H 4.727659 2.462902 0.000000 39 H 6.303111 4.963591 4.307289 0.000000 40 H 4.756216 4.301933 4.962561 2.477906 0.000000 41 H 8.185479 8.731923 9.992128 7.243777 5.377096 42 H 11.088172 12.183332 13.834366 11.495466 9.443668 43 H 9.716987 11.113066 13.067083 11.478969 9.189357 44 H 5.970953 7.010073 8.962876 8.250675 6.073150 45 H 4.775371 5.425983 7.240811 6.623431 4.572094 46 H 5.811741 6.861397 8.426644 6.312543 3.970838 47 H 5.427573 7.010115 8.900221 7.517683 5.118600 48 H 6.729563 8.111213 9.908463 8.021752 5.637543 41 42 43 44 45 41 H 0.000000 42 H 4.293559 0.000000 43 H 4.956532 2.523467 0.000000 44 H 4.466182 5.956207 4.507507 0.000000 45 H 4.540811 7.164290 6.066330 1.773593 0.000000 46 H 3.519073 6.454459 6.094657 4.758069 4.398950 47 H 4.913775 6.927304 6.019443 4.912203 4.843670 48 H 3.560832 5.189671 4.590375 4.420881 4.745526 46 47 48 46 H 0.000000 47 H 1.776154 0.000000 48 H 1.774148 1.773420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327408 0.0737723 0.0661714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9548311675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9004218149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.008640 0.001187 0.000314 Rot= 1.000000 0.000000 -0.000070 0.000217 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 3.22D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3344 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3027 2459. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358488 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 -0.000045804 -0.000081639 0.000006668 2 9 -0.000009501 -0.000062234 -0.000033269 3 9 0.000026168 -0.000006305 0.000003444 4 8 0.000055342 -0.000037682 0.000101202 5 7 0.000248811 0.000065689 0.000042037 6 7 -0.000037011 -0.000119402 0.000068932 7 7 0.000032721 0.000104253 -0.000111240 8 7 0.000113115 -0.000086482 -0.000026076 9 7 0.000238696 -0.000147832 -0.000130017 10 6 -0.000188649 -0.000026169 -0.000021947 11 6 0.000064960 0.000071829 -0.000020885 12 6 -0.000076430 0.000072239 0.000105101 13 6 0.000076953 -0.000010009 0.000003369 14 6 -0.000207067 -0.000050825 -0.000055826 15 6 0.000032789 0.000000455 -0.000037778 16 6 0.000009768 0.000134430 0.000069053 17 6 0.000001395 0.000090525 0.000022163 18 6 -0.000063430 -0.000002422 -0.000081899 19 6 -0.000468221 0.000288308 0.000318774 20 6 -0.000044232 0.000003301 -0.000018136 21 6 -0.000027916 0.000021426 0.000103662 22 6 -0.000052487 0.000003486 0.000169065 23 6 0.000222268 -0.000119594 -0.000265284 24 6 0.000038042 -0.000008427 -0.000078152 25 6 0.000117524 -0.000040831 -0.000064089 26 6 -0.000031211 0.000053180 0.000024312 27 6 -0.000025542 0.000001411 -0.000032275 28 6 0.000062279 -0.000026590 -0.000016098 29 6 -0.000090123 0.000038812 0.000056108 30 6 -0.000008545 0.000025673 -0.000043256 31 6 0.000015853 -0.000071629 -0.000012485 32 1 -0.000021955 -0.000009310 -0.000000031 33 1 0.000000242 -0.000001247 0.000034722 34 1 0.000012452 0.000008118 -0.000040631 35 1 -0.000008759 -0.000058534 0.000006918 36 1 -0.000010513 0.000002578 0.000003594 37 1 0.000021980 -0.000024877 0.000012431 38 1 -0.000033822 0.000011694 -0.000003618 39 1 -0.000001261 0.000001441 -0.000033593 40 1 0.000008679 -0.000003457 0.000009175 41 1 0.000008998 -0.000015345 -0.000008499 42 1 -0.000001848 0.000005769 -0.000015484 43 1 0.000015605 -0.000001818 -0.000004734 44 1 0.000046681 -0.000060846 0.000070184 45 1 -0.000030070 0.000040248 -0.000055444 46 1 -0.000009523 -0.000026293 -0.000010090 47 1 0.000025238 0.000041785 -0.000002066 48 1 -0.000002644 0.000013148 -0.000008010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468221 RMS 0.000087466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599946 RMS 0.000058220 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= 5.15D-07 DEPred=-3.85D-06 R=-1.34D-01 Trust test=-1.34D-01 RLast= 2.36D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00213 0.00306 0.00348 0.00792 0.00933 Eigenvalues --- 0.01130 0.01205 0.01291 0.01590 0.01650 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 0.04555 0.05048 Eigenvalues --- 0.05436 0.05524 0.05611 0.05634 0.05922 Eigenvalues --- 0.06794 0.07231 0.08257 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 0.16309 0.17681 Eigenvalues --- 0.18671 0.19576 0.20961 0.21925 0.22003 Eigenvalues --- 0.22398 0.22862 0.23191 0.23489 0.23645 Eigenvalues --- 0.23902 0.24347 0.24589 0.24871 0.24989 Eigenvalues --- 0.24997 0.25002 0.25404 0.25631 0.25780 Eigenvalues --- 0.26647 0.28194 0.29157 0.30157 0.30493 Eigenvalues --- 0.30821 0.32994 0.33532 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 0.36242 Eigenvalues --- 0.39106 0.41123 0.41500 0.41704 0.42328 Eigenvalues --- 0.43028 0.43379 0.44397 0.45361 0.46552 Eigenvalues --- 0.46659 0.46760 0.46864 0.46939 0.47543 Eigenvalues --- 0.47772 0.47871 0.48894 0.49746 0.52149 Eigenvalues --- 0.52757 0.53902 0.54295 0.56083 0.59567 Eigenvalues --- 0.63973 0.64694 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.43509748D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55968 0.67759 0.03283 -0.12580 -0.05002 RFO-DIIS coefs: -0.03870 -0.02152 -0.03405 Iteration 1 RMS(Cart)= 0.00237032 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00003 -0.00035 0.00029 -0.00006 3.27916 R2 3.24093 -0.00004 0.00010 -0.00017 -0.00007 3.24086 R3 2.56189 -0.00002 0.00002 -0.00007 -0.00005 2.56184 R4 2.54421 0.00002 0.00010 -0.00000 0.00010 2.54431 R5 2.65504 0.00008 0.00003 0.00013 0.00015 2.65519 R6 1.84983 -0.00004 0.00017 -0.00011 0.00006 1.84988 R7 2.54968 -0.00010 -0.00019 0.00010 -0.00008 2.54960 R8 2.54110 0.00009 0.00003 -0.00001 0.00001 2.54111 R9 2.72547 0.00014 -0.00015 0.00035 0.00020 2.72567 R10 2.49749 -0.00002 0.00001 -0.00000 0.00001 2.49749 R11 2.56638 0.00007 -0.00007 0.00012 0.00004 2.56642 R12 2.49832 -0.00007 -0.00018 0.00020 0.00002 2.49834 R13 2.46460 0.00005 0.00000 0.00007 0.00007 2.46467 R14 2.60057 -0.00000 -0.00008 0.00007 -0.00000 2.60057 R15 2.19828 0.00014 -0.00007 0.00012 0.00005 2.19833 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 2.93668 0.00016 -0.00045 0.00065 0.00020 2.93688 R19 2.06093 -0.00009 0.00011 -0.00021 -0.00009 2.06084 R20 2.06204 -0.00006 0.00015 -0.00022 -0.00007 2.06197 R21 2.95262 0.00014 -0.00075 0.00097 0.00022 2.95284 R22 2.87269 0.00005 -0.00021 0.00029 0.00008 2.87277 R23 2.89703 0.00001 0.00001 0.00002 0.00003 2.89705 R24 2.83821 0.00000 -0.00042 0.00043 0.00001 2.83822 R25 2.06576 -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 0.00013 -0.00018 -0.00006 2.06541 R28 2.06565 0.00001 -0.00008 0.00009 0.00002 2.06567 R29 2.59178 0.00003 0.00005 -0.00002 0.00002 2.59180 R30 2.04288 0.00001 -0.00005 0.00006 0.00002 2.04290 R31 2.77167 0.00003 0.00002 -0.00000 0.00001 2.77168 R32 2.70056 -0.00010 0.00021 -0.00031 -0.00011 2.70045 R33 2.65143 0.00012 -0.00022 0.00034 0.00012 2.65155 R34 2.65096 0.00013 -0.00031 0.00045 0.00013 2.65109 R35 2.61891 -0.00003 0.00013 -0.00016 -0.00003 2.61887 R36 2.05126 -0.00002 0.00003 -0.00006 -0.00003 2.05123 R37 2.65116 0.00010 -0.00031 0.00042 0.00012 2.65127 R38 2.05057 0.00000 -0.00003 0.00003 0.00000 2.05057 R39 2.64955 0.00010 -0.00016 0.00025 0.00009 2.64964 R40 2.62036 -0.00003 0.00016 -0.00019 -0.00003 2.62032 R41 2.05077 0.00001 -0.00006 0.00008 0.00001 2.05079 R42 2.04981 -0.00001 0.00000 -0.00000 -0.00000 2.04981 R43 2.63562 0.00004 -0.00012 0.00015 0.00003 2.63565 R44 2.63943 -0.00002 0.00006 -0.00006 -0.00000 2.63943 R45 2.62198 0.00002 -0.00010 0.00011 0.00001 2.62199 R46 2.04649 0.00001 -0.00001 0.00003 0.00001 2.04650 R47 2.62236 0.00006 -0.00014 0.00018 0.00003 2.62239 R48 2.63040 -0.00005 0.00009 -0.00012 -0.00003 2.63037 R49 2.04965 0.00002 -0.00004 0.00006 0.00001 2.04966 R50 2.62004 0.00001 -0.00003 0.00003 0.00001 2.62005 R51 2.05021 -0.00001 0.00002 -0.00003 -0.00001 2.05020 A1 1.56444 -0.00001 -0.00019 0.00020 0.00000 1.56444 A2 1.85022 0.00002 0.00042 -0.00038 0.00004 1.85027 A3 1.91536 0.00008 0.00036 -0.00024 0.00012 1.91549 A4 2.11245 -0.00011 0.00007 -0.00006 0.00001 2.11246 A5 2.25123 0.00003 -0.00036 0.00028 -0.00009 2.25114 A6 1.78673 -0.00012 -0.00068 0.00049 -0.00018 1.78654 A7 1.78479 -0.00012 -0.00048 0.00030 -0.00018 1.78461 A8 1.96151 -0.00008 0.00005 -0.00020 -0.00014 1.96137 A9 2.01031 0.00015 0.00073 -0.00051 0.00022 2.01052 A10 2.12169 -0.00009 -0.00037 0.00022 -0.00015 2.12154 A11 2.15116 -0.00006 -0.00036 0.00029 -0.00007 2.15109 A12 1.92754 0.00001 0.00007 -0.00005 0.00002 1.92756 A13 2.14407 -0.00002 0.00027 -0.00029 -0.00002 2.14405 A14 2.21155 0.00000 -0.00033 0.00033 -0.00001 2.21154 A15 1.94251 -0.00000 0.00031 -0.00021 0.00010 1.94262 A16 1.90274 0.00001 -0.00048 0.00051 0.00003 1.90278 A17 1.86601 -0.00000 -0.00012 0.00015 0.00003 1.86604 A18 1.93477 0.00003 0.00007 0.00011 0.00018 1.93495 A19 1.91777 -0.00001 -0.00020 0.00004 -0.00016 1.91762 A20 1.89826 -0.00003 0.00041 -0.00060 -0.00020 1.89807 A21 1.91675 -0.00009 -0.00040 0.00022 -0.00017 1.91658 A22 1.93035 0.00005 -0.00019 0.00031 0.00011 1.93046 A23 1.87337 0.00003 0.00029 -0.00024 0.00005 1.87342 A24 1.91026 0.00005 -0.00019 0.00027 0.00008 1.91034 A25 1.90233 0.00009 0.00054 -0.00034 0.00021 1.90254 A26 1.93032 -0.00013 -0.00004 -0.00023 -0.00027 1.93005 A27 1.93996 -0.00003 0.00032 -0.00034 -0.00003 1.93992 A28 1.91485 -0.00005 -0.00063 0.00050 -0.00013 1.91473 A29 1.88952 0.00004 -0.00011 0.00026 0.00015 1.88966 A30 1.91320 0.00009 -0.00059 0.00079 0.00020 1.91340 A31 1.90966 -0.00004 0.00046 -0.00060 -0.00015 1.90951 A32 1.89599 -0.00001 0.00058 -0.00063 -0.00004 1.89595 A33 1.92080 0.00005 -0.00007 0.00024 0.00017 1.92097 A34 1.92919 -0.00004 0.00018 -0.00033 -0.00015 1.92904 A35 1.92851 -0.00002 -0.00001 -0.00000 -0.00001 1.92850 A36 1.89766 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A73 2.07683 0.00003 -0.00010 0.00014 0.00004 2.07688 A74 2.13585 -0.00003 0.00017 -0.00017 -0.00000 2.13584 A75 2.06319 0.00002 -0.00011 0.00012 0.00000 2.06319 A76 2.10043 -0.00001 0.00009 -0.00005 0.00004 2.10047 A77 2.11957 -0.00001 0.00002 -0.00007 -0.00005 2.11953 A78 2.08241 -0.00002 0.00006 -0.00009 -0.00003 2.08239 A79 2.11934 -0.00000 -0.00001 -0.00003 -0.00003 2.11931 A80 2.08143 0.00002 -0.00006 0.00011 0.00006 2.08149 A81 2.08333 -0.00002 0.00011 -0.00015 -0.00003 2.08330 A82 2.05445 -0.00002 0.00002 -0.00005 -0.00003 2.05442 A83 2.14535 0.00004 -0.00013 0.00019 0.00006 2.14542 A84 3.13475 0.00060 0.00479 0.00278 0.00757 3.14232 A85 3.14107 0.00007 0.00072 -0.00003 0.00069 3.14176 D1 -0.00023 0.00005 0.00146 -0.00181 -0.00035 -0.00058 D2 3.13935 0.00003 0.00018 -0.00019 -0.00001 3.13933 D3 0.00850 -0.00005 -0.00166 0.00200 0.00034 0.00884 D4 -3.10954 -0.00001 -0.00063 0.00080 0.00017 -3.10937 D5 1.28146 -0.00001 0.00143 -0.00006 0.00136 1.28282 D6 -0.82874 -0.00004 0.00205 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D25 3.14011 -0.00001 0.00019 -0.00043 -0.00024 3.13987 D26 -0.00819 -0.00003 -0.00083 0.00109 0.00026 -0.00793 D27 3.13540 -0.00001 0.00044 -0.00051 -0.00008 3.13533 D28 0.01513 -0.00001 -0.00050 0.00051 0.00001 0.01515 D29 -3.13821 0.00000 0.00006 -0.00018 -0.00012 -3.13833 D30 0.94303 -0.00002 -0.00015 -0.00038 -0.00052 0.94251 D31 3.06529 0.00002 -0.00076 0.00032 -0.00044 3.06485 D32 -1.10472 -0.00006 -0.00059 -0.00001 -0.00060 -1.10532 D33 3.06396 0.00002 -0.00049 0.00021 -0.00029 3.06367 D34 -1.09697 0.00006 -0.00111 0.00090 -0.00021 -1.09717 D35 1.01621 -0.00002 -0.00093 0.00057 -0.00036 1.01585 D36 -1.12049 -0.00001 -0.00007 -0.00045 -0.00052 -1.12101 D37 1.00177 0.00003 -0.00068 0.00024 -0.00044 1.00133 D38 3.11495 -0.00005 -0.00051 -0.00009 -0.00060 3.11435 D39 -1.03996 -0.00005 -0.00032 -0.00048 -0.00080 -1.04075 D40 1.07892 0.00000 -0.00129 0.00063 -0.00066 1.07826 D41 -3.13781 -0.00002 -0.00100 0.00031 -0.00069 -3.13850 D42 3.12918 -0.00000 0.00042 -0.00113 -0.00070 3.12848 D43 -1.03513 0.00005 -0.00054 -0.00002 -0.00056 -1.03569 D44 1.03133 0.00003 -0.00026 -0.00034 -0.00060 1.03073 D45 1.03305 -0.00006 -0.00011 -0.00073 -0.00084 1.03221 D46 -3.13126 -0.00001 -0.00107 0.00037 -0.00070 -3.13196 D47 -1.06480 -0.00003 -0.00079 0.00005 -0.00073 -1.06554 D48 -0.03235 -0.00002 -0.00142 -0.00061 -0.00202 -0.03437 D49 -3.13432 -0.00005 -0.00129 -0.00145 -0.00274 -3.13705 D50 2.04270 -0.00006 -0.00143 -0.00066 -0.00209 2.04061 D51 -1.05927 -0.00009 -0.00130 -0.00150 -0.00280 -1.06208 D52 -2.13961 -0.00003 -0.00134 -0.00069 -0.00203 -2.14165 D53 1.04160 -0.00006 -0.00121 -0.00153 -0.00274 1.03886 D54 1.00446 -0.00000 -0.00112 0.00155 0.00043 1.00489 D55 3.10084 -0.00000 -0.00116 0.00158 0.00042 3.10126 D56 -1.08742 -0.00002 -0.00099 0.00125 0.00027 -1.08716 D57 -1.11538 0.00002 -0.00013 0.00062 0.00048 -1.11490 D58 0.98100 0.00003 -0.00018 0.00065 0.00046 0.98146 D59 3.07592 0.00001 -0.00000 0.00032 0.00032 3.07624 D60 3.09034 0.00001 -0.00076 0.00126 0.00050 3.09084 D61 -1.09646 0.00001 -0.00081 0.00130 0.00048 -1.09598 D62 0.99846 -0.00001 -0.00063 0.00097 0.00034 0.99879 D63 2.34258 0.00001 0.00071 -0.00154 -0.00084 2.34174 D64 -0.80121 -0.00001 -0.00069 0.00022 -0.00047 -0.80168 D65 -1.80574 -0.00000 0.00030 -0.00113 -0.00083 -1.80657 D66 1.33366 -0.00003 -0.00110 0.00063 -0.00046 1.33320 D67 0.28013 -0.00000 0.00086 -0.00177 -0.00091 0.27922 D68 -2.86366 -0.00002 -0.00054 -0.00001 -0.00055 -2.86421 D69 -0.01499 0.00004 0.00158 -0.00186 -0.00027 -0.01526 D70 3.13935 0.00003 0.00097 -0.00110 -0.00013 3.13922 D71 3.10064 0.00000 0.00045 -0.00054 -0.00009 3.10055 D72 -0.02821 -0.00001 -0.00016 0.00022 0.00006 -0.02815 D73 2.85198 0.00000 -0.00034 0.00078 0.00044 2.85241 D74 -0.28754 0.00000 -0.00040 0.00088 0.00048 -0.28706 D75 -0.30298 0.00001 0.00029 -0.00001 0.00028 -0.30269 D76 2.84069 0.00001 0.00024 0.00009 0.00033 2.84102 D77 3.13290 0.00000 0.00005 -0.00004 0.00002 3.13291 D78 -0.02874 0.00001 -0.00011 0.00027 0.00016 -0.02857 D79 -0.01075 -0.00000 0.00011 -0.00014 -0.00003 -0.01078 D80 3.11080 0.00000 -0.00005 0.00017 0.00012 3.11091 D81 -3.13627 -0.00000 -0.00002 -0.00002 -0.00004 -3.13631 D82 -0.00355 -0.00000 0.00001 -0.00004 -0.00003 -0.00359 D83 0.00735 0.00000 -0.00007 0.00008 0.00001 0.00735 D84 3.14007 0.00000 -0.00004 0.00005 0.00001 3.14008 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 -3.11494 -0.00000 0.00010 -0.00019 -0.00009 -3.11503 D88 0.01653 -0.00000 0.00001 -0.00008 -0.00006 0.01646 D89 3.13837 -0.00000 -0.00014 0.00009 -0.00004 3.13833 D90 0.00059 -0.00000 -0.00001 -0.00004 -0.00005 0.00053 D91 0.00685 -0.00000 -0.00006 -0.00001 -0.00007 0.00678 D92 -3.13094 -0.00000 0.00007 -0.00015 -0.00008 -3.13102 D93 3.14146 0.00000 0.00017 -0.00015 0.00002 3.14148 D94 0.00369 0.00000 0.00007 -0.00003 0.00005 0.00374 D95 -0.00394 0.00000 0.00005 -0.00002 0.00003 -0.00391 D96 3.14148 0.00000 -0.00005 0.00011 0.00006 3.14154 D97 -0.00009 -0.00000 -0.00001 0.00000 -0.00001 -0.00010 D98 -3.13275 -0.00000 -0.00003 0.00002 -0.00001 -3.13277 D99 3.13766 -0.00000 0.00009 -0.00013 -0.00003 3.13762 D100 0.00500 -0.00000 0.00007 -0.00011 -0.00004 0.00495 D101 -3.10359 0.00000 -0.00001 -0.00014 -0.00015 -3.10373 D102 0.03221 -0.00001 -0.00008 -0.00010 -0.00018 0.03203 D103 0.00040 0.00003 -0.00013 0.00066 0.00053 0.00093 D104 3.13620 0.00002 -0.00021 0.00070 0.00049 3.13669 D105 -0.02773 -0.00002 -0.00048 0.00053 0.00005 -0.02768 D106 3.10244 0.00000 0.00024 -0.00006 0.00018 3.10262 D107 -3.13086 -0.00006 -0.00035 -0.00029 -0.00064 -3.13150 D108 -0.00069 -0.00003 0.00037 -0.00089 -0.00052 -0.00121 D109 3.13947 -0.00001 0.00008 -0.00031 -0.00022 3.13924 D110 0.00032 -0.00001 -0.00017 -0.00004 -0.00021 0.00012 D111 0.00372 -0.00000 0.00016 -0.00035 -0.00019 0.00353 D112 -3.13542 -0.00000 -0.00009 -0.00008 -0.00017 -3.13559 D113 -3.13990 -0.00001 -0.00002 -0.00013 -0.00015 -3.14005 D114 0.00094 0.00000 -0.00008 0.00016 0.00008 0.00101 D115 -0.00077 -0.00001 0.00024 -0.00040 -0.00017 -0.00094 D116 3.14007 0.00000 0.00017 -0.00011 0.00006 3.14013 D117 0.00048 0.00001 -0.00000 0.00020 0.00019 0.00067 D118 3.14101 0.00002 0.00004 0.00019 0.00023 3.14124 D119 -3.14035 -0.00000 0.00006 -0.00010 -0.00004 -3.14039 D120 0.00018 0.00000 0.00011 -0.00011 0.00000 0.00018 D121 3.13060 0.00003 0.00040 -0.00012 0.00028 3.13088 D122 0.00025 0.00001 -0.00030 0.00046 0.00016 0.00041 D123 -0.00996 0.00003 0.00036 -0.00011 0.00024 -0.00971 D124 -3.14030 0.00000 -0.00035 0.00047 0.00012 -3.14019 Item Value Threshold Converged? Maximum Force 0.000600 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.015419 0.000006 NO RMS Displacement 0.002371 0.000004 NO Predicted change in Energy=-3.459019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997229 7.979846 6.704619 2 9 0 -2.014766 10.798051 2.824398 3 9 0 2.461649 9.475248 0.052973 4 8 0 1.048472 8.394211 4.506514 5 7 0 1.084411 11.158167 5.097418 6 7 0 2.107494 10.873719 5.929707 7 7 0 2.706023 12.484495 4.457844 8 7 0 -0.529584 7.363421 6.476391 9 7 0 3.817855 4.270200 11.912337 10 6 0 3.052345 11.695916 5.507900 11 6 0 1.459299 12.110861 4.225609 12 6 0 -0.144277 10.404170 5.144616 13 6 0 -0.084693 9.168104 4.204451 14 6 0 -1.388388 8.323221 4.372347 15 6 0 -1.378629 7.101221 3.446669 16 6 0 -1.520543 7.874115 5.799442 17 6 0 -2.203065 7.291266 8.059737 18 6 0 -0.888679 7.034830 7.763596 19 6 0 3.017909 4.741206 11.211253 20 6 0 0.111894 6.451264 8.663342 21 6 0 -0.089904 6.418023 10.051496 22 6 0 0.857766 5.854906 10.891376 23 6 0 2.035755 5.319402 10.349189 24 6 0 2.253194 5.354487 8.964469 25 6 0 1.295975 5.916879 8.133716 26 6 0 0.061967 9.644913 2.768428 27 6 0 1.202321 9.323267 2.032632 28 6 0 1.348897 9.799990 0.737873 29 6 0 0.392750 10.599523 0.127736 30 6 0 -0.750389 10.926754 0.851353 31 6 0 -0.894827 10.449015 2.144876 32 1 0 4.024380 11.731527 5.981079 33 1 0 0.800930 12.497248 3.460684 34 1 0 0.849518 7.942618 5.351946 35 1 0 -2.242817 8.958868 4.125751 36 1 0 -2.741636 7.095902 8.976501 37 1 0 -0.986291 6.851822 10.483395 38 1 0 0.697949 5.834533 11.964464 39 1 0 3.165803 4.939177 8.549276 40 1 0 1.455620 5.939128 7.061049 41 1 0 1.971212 8.705775 2.480202 42 1 0 0.541749 10.955258 -0.886012 43 1 0 -1.530805 11.548542 0.425465 44 1 0 -0.973516 11.058593 4.873715 45 1 0 -0.277440 10.078476 6.177474 46 1 0 -0.499960 6.484582 3.649298 47 1 0 -2.275401 6.495926 3.601589 48 1 0 -1.349654 7.414349 2.399774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895266 0.000000 3 F 8.733840 5.428526 0.000000 4 O 4.622884 4.241627 4.795805 0.000000 5 N 5.417066 3.860207 5.493216 2.826644 0.000000 6 N 5.918884 5.161560 6.051211 3.048765 1.349191 7 N 7.607032 5.272390 5.340241 4.413646 2.190394 8 N 2.553691 5.228719 7.393753 2.726390 4.348177 9 N 9.344901 12.618358 13.022149 8.917576 10.067718 10 C 7.199906 5.803703 5.919166 3.989929 2.080970 11 C 6.562881 3.969382 5.036075 3.749823 1.344699 12 C 4.055895 3.006207 5.794703 2.422759 1.442364 13 C 4.018166 2.878621 4.879853 1.405068 2.474782 14 C 2.854079 2.985512 5.899741 2.441583 3.831107 15 C 3.742471 3.802426 5.648089 2.947188 5.024972 16 C 1.735259 4.200542 7.172405 2.922670 4.250132 17 C 1.714988 6.304108 9.520379 4.941091 5.876713 18 C 2.541746 6.310752 8.754088 4.026047 5.291833 19 C 8.184157 11.504458 12.133747 7.885217 9.071648 20 C 3.979925 7.583569 9.423603 4.683101 5.984692 21 C 4.700363 8.667220 10.762320 5.995669 6.956355 22 C 6.074972 9.887480 11.539077 6.873928 7.857855 23 C 6.759570 10.151099 11.111459 6.675779 7.910584 24 C 6.290180 9.249235 9.820331 5.528529 7.071269 25 C 4.972902 7.935724 8.906133 4.399434 6.060938 26 C 5.255923 2.376064 3.627803 2.357625 2.959649 27 C 6.424053 3.626504 2.351181 2.647057 3.574028 28 C 7.602880 4.082149 1.346389 4.033500 4.573863 29 C 7.849207 3.620432 2.355827 4.946420 5.048585 30 C 6.927718 2.346938 3.614065 4.796862 4.631318 31 C 5.595368 1.355670 4.073108 3.684558 3.624607 32 H 7.993848 6.878029 6.532638 4.708295 3.122982 33 H 6.734689 3.349667 4.847985 4.241456 2.133634 34 H 4.077814 4.769290 5.746916 0.978915 3.234148 35 H 2.859752 2.264536 6.243891 3.361013 4.105058 36 H 2.451149 7.216829 10.600227 6.002608 6.796169 37 H 4.426676 8.677023 11.294440 6.499410 7.200081 38 H 6.776627 10.748774 12.579709 7.892771 8.697514 39 H 7.115574 9.692210 9.657067 5.724008 7.411029 40 H 4.911154 7.321334 7.913872 3.566349 5.588561 41 H 6.561865 4.514877 2.593079 2.248213 3.694653 42 H 8.887919 4.508616 2.599641 5.991249 6.011412 43 H 7.369787 2.559752 4.514087 5.766927 5.368322 44 H 4.114159 2.313393 6.127552 3.364849 2.072443 45 H 3.475540 3.844374 6.736171 2.717885 2.046189 46 H 4.219851 4.645548 5.536133 2.603679 5.142925 47 H 3.514519 4.379525 6.626363 3.933257 5.938210 48 H 4.643918 3.474496 4.927556 3.339085 5.217099 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.424391 6.385067 0.000000 9 N 9.073239 11.148106 7.616939 0.000000 10 C 1.321617 1.358092 5.704270 9.835856 0.000000 11 C 2.203321 1.322065 5.617816 11.230518 2.086683 12 C 2.430498 3.594944 3.341891 9.956211 3.466840 13 C 3.269758 4.341746 2.935391 9.931307 4.234362 14 C 4.599087 5.838468 2.466933 10.019151 5.690752 15 C 5.705285 6.832752 3.157347 10.328876 6.707714 16 C 4.709273 6.396824 1.304249 8.879987 5.966780 17 C 5.995992 8.002650 2.304936 7.760210 7.316567 18 C 5.203583 7.317700 1.376161 6.856143 6.507346 19 C 8.144403 10.279316 6.471448 1.163305 8.994299 20 C 5.568958 7.798436 2.454848 5.389542 6.790393 21 C 6.455303 8.712533 3.724040 4.831817 7.640298 22 C 7.167179 9.421137 4.867489 3.509385 8.241078 23 C 7.098409 9.300310 5.075190 2.592323 8.070407 24 C 6.300233 8.446995 4.239128 3.509098 7.266376 25 C 5.485114 7.657274 2.858650 4.832122 6.586122 26 C 3.960787 4.231830 4.393646 11.251903 4.544633 27 C 4.290739 4.258654 5.156306 11.401013 4.596688 28 C 5.355698 4.783988 6.511232 12.709956 5.408274 29 C 6.056269 5.258725 7.185295 13.808276 6.100958 30 C 5.827520 5.232602 6.662368 13.693938 6.061009 31 C 4.849665 4.739105 5.330695 12.481603 5.333372 32 H 2.100696 2.150643 6.329634 9.533828 1.081673 33 H 3.230949 2.150319 6.100896 12.174424 3.146760 34 H 3.241553 4.987452 1.871301 8.083094 4.354769 35 H 5.083909 6.085340 3.317548 10.924573 6.118866 36 H 6.860679 8.895627 3.348923 7.722088 8.170773 37 H 6.817862 9.037005 4.065268 5.637948 8.033142 38 H 7.987396 10.227595 5.827802 3.490511 9.032508 39 H 6.572743 8.595524 4.881567 3.490399 7.410557 40 H 5.104417 7.154161 2.512264 5.648051 6.172715 41 H 4.076474 4.327787 4.901573 10.585348 4.390529 42 H 6.993728 5.964851 8.261599 14.806100 6.908964 43 H 6.632442 5.923411 7.425051 14.612688 6.845300 44 H 3.262196 3.968017 4.052152 10.889523 4.125037 45 H 2.526205 4.200846 2.743073 9.132150 3.761902 46 H 5.591387 6.850623 2.960691 9.582528 6.575049 47 H 6.617778 7.836500 3.473458 10.542778 7.684972 48 H 6.031546 6.811061 4.158595 11.272874 6.882576 11 12 13 14 15 11 C 0.000000 12 C 2.515716 0.000000 13 C 3.323278 1.554130 0.000000 14 C 4.740999 2.544515 1.562574 0.000000 15 C 5.810084 3.913581 2.553529 1.533055 0.000000 16 C 5.413541 2.953656 2.506007 1.501920 2.480534 17 C 7.165329 4.735685 4.782599 3.914777 4.690012 18 C 6.617888 4.331933 4.226673 3.661998 4.345149 19 C 10.273281 8.881029 8.849794 8.889146 9.229734 20 C 7.317104 5.298351 5.225091 4.916066 5.464227 21 C 8.291525 6.322167 6.461495 6.129321 6.763972 22 C 9.161400 7.397644 7.521999 7.323627 7.872638 23 C 9.162666 7.595722 7.554245 7.514674 7.904283 24 C 8.290696 6.770409 6.532011 6.569786 6.832814 25 C 7.325666 5.580755 5.283544 5.210008 5.524906 26 C 3.186976 2.503054 1.520204 2.534355 3.000949 27 C 3.556103 3.558950 2.529284 3.631272 3.687586 28 C 4.185286 4.691906 3.804158 4.783615 4.696841 29 C 4.496024 5.049321 4.347012 5.135243 5.137238 30 C 4.203622 4.367216 3.844381 4.425249 4.665303 31 C 3.554306 3.092535 2.557127 3.118370 3.624424 32 H 3.131326 4.454127 5.158684 6.595651 7.553507 33 H 1.080674 2.847810 3.524303 4.800702 5.819603 34 H 4.360586 2.662677 1.921279 2.472386 3.050028 35 H 4.863198 2.744240 2.169671 1.093118 2.158431 36 H 8.085087 5.689837 5.841731 4.953365 5.695336 37 H 8.532191 6.467668 6.753013 6.298540 7.052067 38 H 9.993088 8.252348 8.481923 8.257518 8.858302 39 H 8.546303 7.239785 6.879466 7.045505 7.166791 40 H 6.791908 5.115563 4.578100 4.582728 4.737844 41 H 3.860454 3.802491 2.722779 3.874722 3.837979 42 H 5.320337 6.094489 5.431312 6.188973 6.108483 43 H 4.868061 5.049993 4.694514 5.099104 5.378615 44 H 2.728717 1.090548 2.193598 2.811717 4.226272 45 H 3.310079 1.091148 2.181455 2.752019 4.187357 46 H 5.985469 4.210184 2.771630 2.166263 1.092410 47 H 6.772362 4.711368 3.507589 2.172526 1.092970 48 H 5.768978 4.233925 2.816494 2.172232 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431971 0.000000 18 C 2.227454 1.371522 0.000000 19 C 7.726601 6.610101 5.692845 0.000000 20 C 3.590442 2.535543 1.466709 4.226237 0.000000 21 C 4.716661 3.032344 2.500595 3.716888 1.403139 22 C 5.971712 4.410215 3.771643 2.451300 2.424067 23 C 6.314587 5.205520 4.263836 1.429018 2.797219 24 C 5.532360 4.942459 3.759922 2.451314 2.424616 25 C 4.148780 3.760013 2.481837 3.717324 1.402897 26 C 3.850599 6.218359 5.715590 10.201237 6.704618 27 C 4.868562 7.214686 6.515611 10.418193 7.307787 28 C 6.128797 8.515857 7.874874 11.750259 8.692364 29 C 6.576989 8.977720 8.523817 12.808422 9.494393 30 C 5.864753 8.202917 7.933808 12.640752 9.044375 31 C 4.514143 6.831431 6.574702 11.405603 7.712710 32 H 6.757128 7.925768 7.026697 8.788190 7.098116 33 H 5.677357 7.568192 7.155965 11.186711 8.006019 34 H 2.412910 4.132149 3.108289 7.020145 3.705883 35 H 2.121229 4.273023 4.332382 9.781015 5.694074 36 H 3.491473 1.081055 2.215472 6.611435 2.942152 37 H 4.823891 2.747321 2.727696 4.584550 2.163112 38 H 6.862149 5.077878 4.648160 2.672996 3.408992 39 H 6.175539 5.881898 4.631185 2.673423 3.409660 40 H 3.767409 4.026367 2.681394 4.593470 2.152958 41 H 4.888902 7.110319 6.235807 9.645965 6.838940 42 H 7.644723 10.049142 9.603728 13.823517 10.566971 43 H 6.510081 8.766895 8.639103 13.541191 9.825646 44 H 3.361118 5.084809 4.954723 9.798227 6.063569 45 H 2.558793 3.875498 3.486141 8.042680 4.414497 46 H 2.755995 4.796173 4.169092 8.520442 5.051347 47 H 2.701810 4.529115 4.419923 9.434255 5.596652 48 H 3.434870 5.725264 5.396955 10.191343 6.503532 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411227 1.402993 0.000000 24 C 2.793357 2.431174 1.402127 0.000000 25 C 2.418612 2.792947 2.410928 1.386616 0.000000 26 C 7.967369 8.998874 8.948399 7.848577 6.648860 27 C 8.626267 9.519747 9.267722 8.056421 6.988239 28 C 10.012563 10.904059 10.626610 9.394526 8.353433 29 C 10.779560 11.772152 11.621413 10.443156 9.318727 30 C 10.266817 11.362740 11.376023 10.290497 9.072997 31 C 8.911309 10.033876 10.109995 9.075852 7.823431 32 H 7.856778 8.286925 8.009392 7.259776 6.774080 33 H 9.010514 9.966901 10.024858 9.133441 8.086009 34 H 5.029182 5.919788 5.767223 4.660370 3.470041 35 H 6.797455 8.063614 8.383501 7.524551 6.151466 36 H 2.940547 4.261750 5.278607 5.289706 4.289835 37 H 1.085462 2.135611 3.391030 3.878583 3.406442 38 H 2.149562 1.085115 2.159675 3.413092 3.878020 39 H 3.878567 3.413360 2.158997 1.085230 2.150546 40 H 3.400112 3.877619 3.395951 2.144980 1.084711 41 H 8.173524 8.950701 8.566951 7.304544 6.340040 42 H 11.858101 12.838236 12.657988 11.459915 10.359035 43 H 11.002677 12.151463 12.247565 11.207121 9.956076 44 H 7.008929 8.163589 8.483799 7.725461 6.497339 45 H 5.333117 6.430249 6.738165 6.040490 4.860186 46 H 6.415662 7.395106 7.257826 6.091635 4.863916 47 H 6.810563 7.960441 8.093231 7.111367 5.799155 48 H 7.818471 8.911333 8.890613 7.766516 6.489982 26 27 28 29 30 26 C 0.000000 27 C 1.394726 0.000000 28 C 2.409022 1.387497 0.000000 29 C 2.827357 2.431637 1.387709 0.000000 30 C 2.445038 2.789206 2.385263 1.391930 0.000000 31 C 1.396728 2.382842 2.726754 2.397782 1.386470 32 H 5.511424 5.417929 6.195179 6.980815 7.054088 33 H 3.026730 3.503512 3.871584 3.857008 3.417842 34 H 3.192587 3.612272 4.998888 5.878788 5.632061 35 H 2.761343 4.047581 5.008554 5.061826 4.101414 36 H 7.273088 8.290553 9.587467 10.019998 9.201006 37 H 8.271695 9.072677 10.446052 11.098950 10.461212 38 H 9.974495 10.538830 11.924131 12.763479 12.309737 39 H 8.074401 8.095811 9.377988 10.519109 10.509313 40 H 5.839667 6.066427 7.409466 8.421389 8.264576 41 H 2.147154 1.082963 2.149486 3.407626 3.872081 42 H 3.911792 3.408552 2.150148 1.084635 2.165380 43 H 3.413239 3.873605 3.383448 2.165490 1.084919 44 H 2.739152 3.977107 4.907430 4.960015 4.030703 45 H 3.453226 4.465394 5.684345 6.109007 5.413947 46 H 3.328571 3.683681 4.783993 5.489177 5.255864 47 H 4.009186 4.748689 5.679194 6.002182 5.433388 48 H 2.665332 3.208012 3.966783 4.282926 3.885063 31 32 33 34 35 31 C 0.000000 32 H 6.368663 0.000000 33 H 2.966850 4.162853 0.000000 34 H 4.428325 4.983109 4.931925 0.000000 35 H 2.821610 7.099833 4.714535 3.478341 0.000000 36 H 7.831038 8.731582 8.494030 5.172108 5.220080 37 H 9.081799 8.318004 9.186047 5.558039 6.814554 38 H 10.966069 9.035517 10.803548 6.942073 8.936162 39 H 9.373546 7.312236 9.413332 4.960721 8.060934 40 H 7.073361 6.427810 7.510005 2.702289 5.604752 41 H 3.371276 5.062292 4.087318 3.176086 4.530996 42 H 3.392096 7.738749 4.619380 6.934179 6.071008 43 H 2.137710 7.858651 3.943296 6.552774 4.572252 44 H 2.797202 5.163144 2.686083 3.641628 2.565039 45 H 4.096377 4.612678 3.793980 2.552139 3.053817 46 H 4.258630 7.310080 6.154676 2.616481 3.063763 47 H 4.433386 8.529990 6.745334 3.862873 2.518311 48 H 3.079129 7.768140 5.620178 3.718971 2.482393 36 37 38 39 40 36 H 0.000000 37 H 2.326272 0.000000 38 H 4.727549 2.462743 0.000000 39 H 6.303318 4.963760 4.307607 0.000000 40 H 4.756473 4.302138 4.962709 2.477791 0.000000 41 H 8.185629 8.731270 9.990818 7.242097 5.376275 42 H 11.088029 12.183452 13.834050 11.493630 9.442059 43 H 9.716600 11.113849 13.067736 11.477723 9.187776 44 H 5.971768 7.011819 8.964559 8.251725 6.074048 45 H 4.775203 5.427221 7.242354 6.625236 4.573664 46 H 5.811876 6.861215 8.426122 6.311567 3.970120 47 H 5.428353 7.010544 8.900333 7.517298 5.118437 48 H 6.729959 8.111313 9.908168 8.020735 5.636783 41 42 43 44 45 41 H 0.000000 42 H 4.293592 0.000000 43 H 4.956550 2.523379 0.000000 44 H 4.464984 5.956607 4.509717 0.000000 45 H 4.539885 7.164680 6.067753 1.773398 0.000000 46 H 3.522382 6.452994 6.090930 4.758679 4.399688 47 H 4.916774 6.925355 6.014243 4.912346 4.843727 48 H 3.564042 5.187661 4.585004 4.420676 4.745337 46 47 48 46 H 0.000000 47 H 1.776118 0.000000 48 H 1.774191 1.773378 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326117 0.0737893 0.0661811 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9022117222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8478089588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000027 0.000512 -0.000928 Rot= 1.000000 -0.000027 -0.000010 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. 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 3.11D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358788 A.U. after 8 cycles NFock= 8 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 -0.000055412 -0.000104568 -0.000027320 2 9 0.000011698 0.000001635 -0.000003330 3 9 -0.000007837 0.000002945 0.000014567 4 8 -0.000012736 -0.000024655 0.000038695 5 7 0.000098420 0.000020134 -0.000003817 6 7 -0.000023729 -0.000049981 0.000033734 7 7 -0.000002904 0.000042938 -0.000067013 8 7 0.000024238 -0.000091995 0.000007119 9 7 0.000034778 -0.000036367 0.000077265 10 6 -0.000089819 -0.000026060 0.000008702 11 6 0.000050187 0.000063379 -0.000017524 12 6 -0.000018373 0.000028267 0.000053538 13 6 0.000090268 -0.000024760 -0.000008036 14 6 -0.000159534 -0.000051298 -0.000011737 15 6 0.000034279 0.000002482 -0.000016342 16 6 0.000063782 0.000148396 0.000028961 17 6 0.000021158 0.000108869 0.000032454 18 6 -0.000044246 -0.000037794 -0.000051848 19 6 -0.000045926 0.000063926 -0.000139676 20 6 -0.000031242 0.000002067 0.000003919 21 6 -0.000026898 0.000012844 0.000048954 22 6 -0.000027155 0.000005505 0.000055566 23 6 -0.000001642 -0.000013038 0.000037736 24 6 0.000057202 -0.000020888 -0.000034105 25 6 0.000065956 -0.000022520 -0.000018682 26 6 -0.000028139 0.000042634 0.000021326 27 6 -0.000009810 0.000023076 -0.000014603 28 6 0.000079129 -0.000024260 -0.000021919 29 6 -0.000071611 0.000018393 0.000039084 30 6 -0.000000149 0.000018133 -0.000035222 31 6 0.000032828 -0.000031450 0.000009356 32 1 -0.000012295 -0.000003687 0.000000445 33 1 -0.000012889 -0.000010506 0.000020411 34 1 0.000017221 0.000024691 -0.000038316 35 1 0.000002327 -0.000059752 0.000017137 36 1 0.000001040 0.000004944 0.000002277 37 1 0.000009034 -0.000012405 -0.000000710 38 1 -0.000016280 0.000005940 -0.000005181 39 1 -0.000000584 0.000001840 -0.000011100 40 1 0.000001655 -0.000002439 0.000009910 41 1 0.000007618 -0.000010129 -0.000003419 42 1 0.000003970 0.000003599 -0.000010275 43 1 0.000009419 -0.000001804 -0.000001465 44 1 0.000006220 -0.000030445 0.000013228 45 1 -0.000027021 0.000029960 -0.000023393 46 1 -0.000005208 -0.000015061 -0.000009015 47 1 0.000010453 0.000021549 -0.000001766 48 1 -0.000001445 0.000007716 0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159534 RMS 0.000040851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120046 RMS 0.000023959 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= -3.00D-06 DEPred=-3.46D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.0607D-01 3.3940D-02 Trust test= 8.67D-01 RLast= 1.13D-02 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00222 0.00332 0.00344 0.00795 0.00954 Eigenvalues --- 0.01132 0.01206 0.01324 0.01609 0.01669 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 0.02194 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 --- 0.02946 0.03709 0.04551 0.04605 0.05056 Eigenvalues --- 0.05428 0.05578 0.05613 0.05635 0.05925 Eigenvalues --- 0.06821 0.08238 0.08506 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 0.16075 0.16366 0.17535 Eigenvalues --- 0.18879 0.19613 0.21334 0.22021 0.22238 Eigenvalues --- 0.22491 0.22970 0.23242 0.23472 0.23673 Eigenvalues --- 0.23914 0.24334 0.24640 0.24966 0.24997 Eigenvalues --- 0.25000 0.25060 0.25400 0.25739 0.25966 Eigenvalues --- 0.26416 0.28025 0.29169 0.30078 0.30471 Eigenvalues --- 0.30788 0.33124 0.33719 0.34439 0.34489 Eigenvalues --- 0.34543 0.34587 0.34767 0.34938 0.35290 Eigenvalues --- 0.35360 0.35368 0.35392 0.35429 0.35440 Eigenvalues --- 0.35646 0.35882 0.35903 0.36045 0.36381 Eigenvalues --- 0.39410 0.41083 0.41527 0.41856 0.42329 Eigenvalues --- 0.42966 0.43434 0.44583 0.45370 0.46239 Eigenvalues --- 0.46559 0.46703 0.46853 0.46964 0.47559 Eigenvalues --- 0.47769 0.47887 0.48290 0.49685 0.52344 Eigenvalues --- 0.52749 0.54013 0.54281 0.56113 0.59540 Eigenvalues --- 0.63971 0.64822 1.26248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.45253083D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88556 0.10120 0.28177 -0.12901 -0.10167 RFO-DIIS coefs: 0.00125 -0.00649 -0.02810 -0.00451 Iteration 1 RMS(Cart)= 0.00235569 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00002 -0.00031 0.00024 -0.00007 3.27910 R2 3.24086 -0.00001 0.00007 -0.00009 -0.00002 3.24084 R3 2.56184 -0.00001 0.00004 -0.00001 0.00003 2.56187 R4 2.54431 -0.00002 0.00005 -0.00009 -0.00004 2.54427 R5 2.65519 0.00000 -0.00005 0.00004 -0.00001 2.65518 R6 1.84988 -0.00005 0.00015 -0.00021 -0.00005 1.84983 R7 2.54960 -0.00006 -0.00004 -0.00008 -0.00012 2.54948 R8 2.54111 0.00004 -0.00005 0.00014 0.00009 2.54120 R9 2.72567 0.00003 -0.00012 0.00017 0.00004 2.72572 R10 2.49749 -0.00002 0.00005 -0.00004 0.00001 2.49750 R11 2.56642 0.00005 -0.00008 0.00012 0.00005 2.56647 R12 2.49834 -0.00005 0.00001 -0.00008 -0.00007 2.49827 R13 2.46467 0.00005 0.00007 0.00002 0.00009 2.46477 R14 2.60057 0.00000 -0.00002 -0.00000 -0.00003 2.60054 R15 2.19833 0.00009 -0.00005 0.00009 0.00004 2.19837 R16 2.04407 -0.00001 0.00001 -0.00002 -0.00002 2.04405 R17 2.04218 -0.00001 0.00003 -0.00005 -0.00002 2.04216 R18 2.93688 0.00005 -0.00027 0.00039 0.00012 2.93700 R19 2.06084 -0.00003 0.00008 -0.00014 -0.00006 2.06078 R20 2.06197 -0.00003 0.00009 -0.00013 -0.00004 2.06193 R21 2.95284 0.00012 -0.00019 0.00052 0.00033 2.95316 R22 2.87277 0.00002 -0.00008 0.00021 0.00013 2.87290 R23 2.89705 -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 2.06560 R26 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R27 2.06541 -0.00002 0.00005 -0.00011 -0.00006 2.06536 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 2.77168 0.00003 -0.00002 0.00006 0.00005 2.77172 R32 2.70045 -0.00006 0.00011 -0.00021 -0.00010 2.70035 R33 2.65155 0.00005 -0.00011 0.00020 0.00009 2.65164 R34 2.65109 0.00008 -0.00014 0.00028 0.00014 2.65123 R35 2.61887 -0.00000 0.00003 -0.00007 -0.00004 2.61884 R36 2.05123 -0.00001 0.00002 -0.00005 -0.00002 2.05120 R37 2.65127 0.00006 -0.00013 0.00025 0.00012 2.65140 R38 2.05057 -0.00000 -0.00000 0.00001 0.00001 2.05058 R39 2.64964 0.00003 -0.00008 0.00014 0.00006 2.64970 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 2.63943 -0.00003 0.00003 -0.00005 -0.00002 2.63941 R45 2.62199 0.00001 -0.00002 0.00005 0.00004 2.62203 R46 2.04650 0.00001 -0.00001 0.00003 0.00002 2.04652 R47 2.62239 0.00004 -0.00008 0.00014 0.00006 2.62245 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 2.62004 R51 2.05020 -0.00001 0.00001 -0.00002 -0.00001 2.05019 A1 1.56444 -0.00000 0.00005 -0.00004 0.00001 1.56446 A2 1.85027 0.00001 -0.00003 0.00020 0.00016 1.85043 A3 1.91549 0.00005 0.00000 0.00013 0.00013 1.91561 A4 2.11246 -0.00005 0.00043 -0.00036 0.00007 2.11253 A5 2.25114 0.00001 -0.00034 0.00021 -0.00013 2.25101 A6 1.78654 -0.00006 0.00002 -0.00020 -0.00018 1.78636 A7 1.78461 -0.00005 0.00004 -0.00017 -0.00013 1.78448 A8 1.96137 -0.00002 0.00012 -0.00024 -0.00012 1.96124 A9 2.01052 0.00007 -0.00004 0.00024 0.00019 2.01072 A10 2.12154 -0.00004 0.00002 -0.00017 -0.00015 2.12139 A11 2.15109 -0.00003 0.00002 -0.00007 -0.00005 2.15105 A12 1.92756 0.00000 -0.00001 0.00001 -0.00000 1.92756 A13 2.14405 -0.00002 0.00011 -0.00019 -0.00007 2.14398 A14 2.21154 0.00002 -0.00010 0.00018 0.00008 2.21162 A15 1.94262 -0.00004 0.00012 -0.00014 -0.00002 1.94259 A16 1.90278 0.00002 -0.00044 0.00040 -0.00004 1.90274 A17 1.86604 0.00002 0.00020 0.00008 0.00028 1.86632 A18 1.93495 0.00000 -0.00012 0.00003 -0.00008 1.93486 A19 1.91762 0.00002 0.00002 0.00003 0.00005 1.91766 A20 1.89807 -0.00002 0.00024 -0.00041 -0.00017 1.89790 A21 1.91658 0.00001 0.00001 0.00003 0.00003 1.91661 A22 1.93046 -0.00001 0.00021 -0.00023 -0.00002 1.93044 A23 1.87342 0.00000 0.00000 0.00004 0.00004 1.87346 A24 1.91034 0.00002 -0.00005 0.00014 0.00010 1.91043 A25 1.90254 -0.00004 0.00002 -0.00018 -0.00016 1.90238 A26 1.93005 0.00002 -0.00019 0.00020 0.00001 1.93006 A27 1.93992 -0.00003 0.00009 -0.00019 -0.00010 1.93982 A28 1.91473 -0.00002 0.00033 -0.00059 -0.00026 1.91446 A29 1.88966 0.00003 -0.00030 0.00058 0.00028 1.88994 A30 1.91340 0.00005 -0.00034 0.00059 0.00025 1.91365 A31 1.90951 -0.00002 0.00006 -0.00017 -0.00011 1.90940 A32 1.89595 -0.00002 0.00016 -0.00021 -0.00005 1.89590 A33 1.92097 0.00003 -0.00013 0.00028 0.00015 1.92113 A34 1.92904 -0.00002 0.00011 -0.00024 -0.00013 1.92891 A35 1.92850 -0.00002 0.00005 -0.00008 -0.00003 1.92846 A36 1.89764 -0.00000 -0.00004 0.00004 0.00001 1.89764 A37 1.89444 -0.00000 -0.00005 0.00007 0.00002 1.89446 A38 1.89246 0.00001 0.00006 -0.00006 -0.00001 1.89245 A39 1.98197 0.00000 -0.00005 0.00011 0.00006 1.98203 A40 2.15593 -0.00005 0.00039 -0.00021 0.00018 2.15611 A41 2.14529 0.00005 -0.00034 0.00010 -0.00024 2.14504 A42 1.92649 0.00001 0.00002 -0.00006 -0.00004 1.92644 A43 2.10824 -0.00000 -0.00007 0.00003 -0.00004 2.10820 A44 2.24818 -0.00000 0.00004 0.00001 0.00005 2.24823 A45 1.99039 0.00002 -0.00014 0.00024 0.00010 1.99049 A46 2.08379 -0.00000 0.00010 -0.00017 -0.00007 2.08372 A47 2.20894 -0.00001 0.00003 -0.00006 -0.00003 2.20891 A48 2.11555 -0.00001 -0.00001 0.00001 -0.00000 2.11555 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 2.10697 -0.00001 0.00005 -0.00009 -0.00004 2.10693 A52 2.09780 0.00001 -0.00008 0.00014 0.00006 2.09786 A53 2.07825 -0.00000 0.00003 -0.00005 -0.00002 2.07823 A54 2.08868 -0.00002 0.00007 -0.00013 -0.00006 2.08861 A55 2.10161 -0.00001 0.00006 -0.00012 -0.00006 2.10156 A56 2.09285 0.00003 -0.00013 0.00025 0.00012 2.09297 A57 2.09252 -0.00000 0.00008 -0.00012 -0.00004 2.09248 A58 2.09360 -0.00004 0.00008 -0.00018 -0.00009 2.09350 A59 2.09706 0.00004 -0.00016 0.00029 0.00013 2.09720 A60 2.08838 -0.00003 0.00012 -0.00021 -0.00009 2.08829 A61 2.09286 0.00003 -0.00014 0.00025 0.00011 2.09297 A62 2.10194 0.00000 0.00002 -0.00003 -0.00002 2.10193 A63 2.10710 0.00001 -0.00001 0.00001 -0.00000 2.10710 A64 2.08259 -0.00000 -0.00002 0.00003 0.00002 2.08260 A65 2.09346 -0.00001 0.00003 -0.00004 -0.00001 2.09345 A66 2.10005 0.00001 -0.00004 0.00008 0.00004 2.10009 A67 2.13672 0.00000 -0.00002 0.00004 0.00002 2.13675 A68 2.04579 -0.00002 0.00006 -0.00012 -0.00006 2.04573 A69 2.09374 0.00001 -0.00006 0.00011 0.00005 2.09379 A70 2.08744 -0.00000 -0.00001 -0.00002 -0.00003 2.08741 A71 2.10199 -0.00001 0.00008 -0.00010 -0.00002 2.10197 A72 2.07046 0.00000 -0.00003 0.00004 0.00001 2.07048 A73 2.07688 0.00002 -0.00007 0.00012 0.00005 2.07693 A74 2.13584 -0.00003 0.00009 -0.00016 -0.00007 2.13577 A75 2.06319 0.00002 -0.00007 0.00012 0.00005 2.06324 A76 2.10047 -0.00001 0.00005 -0.00009 -0.00004 2.10043 A77 2.11953 -0.00001 0.00002 -0.00003 -0.00001 2.11952 A78 2.08239 -0.00001 0.00003 -0.00007 -0.00004 2.08235 A79 2.11931 -0.00000 0.00001 -0.00000 0.00001 2.11932 A80 2.08149 0.00001 -0.00004 0.00008 0.00003 2.08152 A81 2.08330 -0.00001 0.00002 -0.00004 -0.00002 2.08328 A82 2.05442 -0.00001 0.00004 -0.00009 -0.00005 2.05436 A83 2.14542 0.00002 -0.00006 0.00013 0.00007 2.14549 A84 3.14232 -0.00007 0.00047 -0.00109 -0.00062 3.14170 A85 3.14176 0.00002 0.00024 0.00052 0.00076 3.14252 D1 -0.00058 0.00007 0.00093 0.00070 0.00163 0.00105 D2 3.13933 0.00004 0.00017 0.00106 0.00123 3.14056 D3 0.00884 -0.00007 -0.00091 -0.00076 -0.00167 0.00717 D4 -3.10937 -0.00002 -0.00038 -0.00014 -0.00052 -3.10989 D5 1.28282 0.00002 0.00155 -0.00040 0.00115 1.28397 D6 -0.82743 -0.00000 0.00147 -0.00045 0.00102 -0.82641 D7 -2.93445 -0.00002 0.00158 -0.00058 0.00100 -2.93345 D8 0.00857 -0.00000 -0.00022 0.00011 -0.00011 0.00846 D9 3.06135 -0.00000 0.00071 -0.00012 0.00060 3.06195 D10 -0.01020 0.00001 0.00026 -0.00005 0.00021 -0.00999 D11 3.13955 0.00000 -0.00023 0.00021 -0.00002 3.13952 D12 -3.05387 0.00001 -0.00083 0.00025 -0.00058 -3.05445 D13 0.09588 0.00001 -0.00132 0.00051 -0.00082 0.09506 D14 -1.55716 -0.00000 0.00082 0.00070 0.00151 -1.55565 D15 2.58623 0.00001 0.00119 0.00047 0.00166 2.58789 D16 0.53716 0.00001 0.00103 0.00070 0.00173 0.53889 D17 1.47683 0.00000 0.00198 0.00040 0.00239 1.47922 D18 -0.66296 0.00001 0.00235 0.00018 0.00253 -0.66043 D19 -2.71204 0.00002 0.00220 0.00041 0.00261 -2.70943 D20 -0.00449 -0.00000 0.00012 -0.00015 -0.00003 -0.00453 D21 3.12912 0.00000 0.00009 0.00005 0.00014 3.12926 D22 -0.00132 0.00001 0.00003 0.00012 0.00015 -0.00117 D23 -3.13478 -0.00000 0.00006 -0.00008 -0.00002 -3.13480 D24 0.00682 -0.00001 -0.00017 -0.00004 -0.00021 0.00661 D25 3.13987 -0.00000 0.00035 -0.00032 0.00003 3.13990 D26 -0.00793 -0.00005 -0.00069 -0.00043 -0.00112 -0.00905 D27 3.13533 -0.00002 0.00008 -0.00080 -0.00072 3.13461 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 0.94251 0.00000 0.00123 -0.00026 0.00097 0.94348 D31 3.06485 0.00000 0.00146 -0.00044 0.00103 3.06587 D32 -1.10532 0.00001 0.00122 -0.00021 0.00100 -1.10432 D33 3.06367 0.00000 0.00067 0.00018 0.00085 3.06452 D34 -1.09717 0.00000 0.00090 -0.00000 0.00090 -1.09628 D35 1.01585 0.00001 0.00065 0.00022 0.00087 1.01672 D36 -1.12101 -0.00001 0.00090 -0.00029 0.00061 -1.12040 D37 1.00133 -0.00001 0.00113 -0.00047 0.00066 1.00199 D38 3.11435 0.00000 0.00089 -0.00025 0.00064 3.11499 D39 -1.04075 -0.00002 0.00034 -0.00002 0.00032 -1.04043 D40 1.07826 0.00002 0.00020 0.00019 0.00039 1.07866 D41 -3.13850 0.00000 0.00040 -0.00006 0.00034 -3.13816 D42 3.12848 -0.00003 0.00024 0.00000 0.00024 3.12871 D43 -1.03569 0.00000 0.00009 0.00022 0.00031 -1.03538 D44 1.03073 -0.00001 0.00029 -0.00004 0.00026 1.03098 D45 1.03221 -0.00000 0.00036 0.00000 0.00036 1.03257 D46 -3.13196 0.00003 0.00022 0.00022 0.00043 -3.13152 D47 -1.06554 0.00001 0.00042 -0.00004 0.00038 -1.06515 D48 -0.03437 0.00001 0.00042 0.00009 0.00052 -0.03386 D49 -3.13705 0.00001 0.00049 -0.00006 0.00043 -3.13662 D50 2.04061 0.00000 0.00044 0.00005 0.00049 2.04110 D51 -1.06208 0.00000 0.00051 -0.00011 0.00040 -1.06167 D52 -2.14165 0.00001 0.00028 0.00024 0.00052 -2.14113 D53 1.03886 0.00001 0.00035 0.00008 0.00043 1.03929 D54 1.00489 -0.00000 -0.00040 0.00064 0.00024 1.00513 D55 3.10126 0.00000 -0.00046 0.00071 0.00026 3.10151 D56 -1.08716 -0.00001 -0.00028 0.00042 0.00014 -1.08702 D57 -1.11490 0.00001 -0.00065 0.00112 0.00047 -1.11444 D58 0.98146 0.00001 -0.00070 0.00119 0.00049 0.98195 D59 3.07624 -0.00000 -0.00053 0.00090 0.00037 3.07660 D60 3.09084 0.00001 -0.00068 0.00112 0.00045 3.09129 D61 -1.09598 0.00001 -0.00073 0.00120 0.00047 -1.09551 D62 0.99879 -0.00000 -0.00056 0.00091 0.00035 0.99914 D63 2.34174 0.00001 -0.00174 -0.00015 -0.00189 2.33985 D64 -0.80168 -0.00002 -0.00258 0.00025 -0.00233 -0.80402 D65 -1.80657 0.00000 -0.00164 -0.00039 -0.00203 -1.80859 D66 1.33320 -0.00003 -0.00247 0.00001 -0.00247 1.33073 D67 0.27922 0.00000 -0.00166 -0.00038 -0.00205 0.27717 D68 -2.86421 -0.00003 -0.00250 0.00002 -0.00249 -2.86669 D69 -0.01526 0.00006 0.00074 0.00069 0.00143 -0.01384 D70 3.13922 0.00004 0.00056 0.00041 0.00097 3.14019 D71 3.10055 0.00001 0.00015 0.00001 0.00016 3.10072 D72 -0.02815 -0.00001 -0.00003 -0.00027 -0.00029 -0.02844 D73 2.85241 -0.00000 -0.00009 0.00043 0.00034 2.85275 D74 -0.28706 -0.00000 -0.00016 0.00055 0.00039 -0.28667 D75 -0.30269 0.00001 0.00009 0.00072 0.00081 -0.30188 D76 2.84102 0.00001 0.00002 0.00084 0.00087 2.84188 D77 3.13291 0.00000 -0.00002 -0.00000 -0.00002 3.13289 D78 -0.02857 0.00000 -0.00011 0.00019 0.00008 -0.02850 D79 -0.01078 -0.00000 0.00005 -0.00012 -0.00008 -0.01086 D80 3.11091 0.00000 -0.00005 0.00008 0.00003 3.11094 D81 -3.13631 -0.00000 0.00003 -0.00004 -0.00001 -3.13632 D82 -0.00359 -0.00000 0.00002 0.00001 0.00003 -0.00356 D83 0.00735 -0.00000 -0.00003 0.00007 0.00004 0.00740 D84 3.14008 -0.00000 -0.00005 0.00013 0.00008 3.14016 D85 0.00688 0.00000 -0.00004 0.00010 0.00006 0.00694 D86 3.13838 0.00000 -0.00006 0.00014 0.00008 3.13846 D87 -3.11503 -0.00000 0.00006 -0.00010 -0.00004 -3.11507 D88 0.01646 -0.00000 0.00004 -0.00006 -0.00002 0.01644 D89 3.13833 -0.00000 -0.00002 0.00003 0.00001 3.13834 D90 0.00053 -0.00000 0.00001 -0.00002 -0.00002 0.00052 D91 0.00678 -0.00000 0.00000 -0.00001 -0.00001 0.00677 D92 -3.13102 -0.00000 0.00003 -0.00006 -0.00003 -3.13105 D93 3.14148 0.00000 0.00003 -0.00008 -0.00004 3.14144 D94 0.00374 0.00000 0.00001 -0.00003 -0.00002 0.00372 D95 -0.00391 0.00000 0.00001 -0.00002 -0.00002 -0.00393 D96 3.14154 0.00000 -0.00002 0.00003 0.00001 3.14154 D97 -0.00010 0.00000 0.00001 -0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00002 -0.00006 -0.00003 -3.13280 D99 3.13762 -0.00000 0.00003 -0.00005 -0.00002 3.13760 D100 0.00495 -0.00000 0.00005 -0.00011 -0.00006 0.00489 D101 -3.10373 0.00000 -0.00020 0.00014 -0.00006 -3.10379 D102 0.03203 0.00001 -0.00015 0.00017 0.00003 0.03206 D103 0.00093 -0.00000 -0.00026 0.00029 0.00002 0.00095 D104 3.13669 0.00000 -0.00021 0.00032 0.00011 3.13680 D105 -0.02768 0.00000 0.00005 0.00021 0.00026 -0.02742 D106 3.10262 -0.00000 0.00029 -0.00025 0.00004 3.10266 D107 -3.13150 0.00001 0.00012 0.00006 0.00018 -3.13133 D108 -0.00121 -0.00000 0.00036 -0.00040 -0.00004 -0.00125 D109 3.13924 0.00000 0.00010 -0.00010 0.00000 3.13924 D110 0.00012 -0.00000 0.00003 -0.00004 -0.00001 0.00011 D111 0.00353 -0.00000 0.00005 -0.00014 -0.00009 0.00344 D112 -3.13559 -0.00000 -0.00002 -0.00007 -0.00010 -3.13569 D113 -3.14005 0.00000 0.00006 -0.00006 0.00000 -3.14005 D114 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D115 -0.00094 0.00000 0.00013 -0.00012 0.00001 -0.00092 D116 3.14013 0.00000 0.00007 -0.00006 0.00001 3.14014 D117 0.00067 -0.00000 -0.00004 0.00001 -0.00003 0.00064 D118 3.14124 -0.00000 -0.00003 -0.00004 -0.00007 3.14117 D119 -3.14039 -0.00000 0.00002 -0.00005 -0.00003 -3.14042 D120 0.00018 -0.00000 0.00003 -0.00010 -0.00007 0.00011 D121 3.13088 -0.00000 0.00003 -0.00020 -0.00017 3.13071 D122 0.00041 0.00000 -0.00021 0.00026 0.00005 0.00046 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 0.010862 0.000006 NO RMS Displacement 0.002356 0.000004 NO Predicted change in Energy=-6.800100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996328 7.982002 6.705449 2 9 0 -2.013987 10.798058 2.824329 3 9 0 2.462646 9.474736 0.053516 4 8 0 1.049095 8.394581 4.507336 5 7 0 1.083318 11.159492 5.096610 6 7 0 2.107750 10.875255 5.927204 7 7 0 2.702190 12.488998 4.456683 8 7 0 -0.529593 7.362054 6.476271 9 7 0 3.815803 4.265689 11.911963 10 6 0 3.050834 11.699405 5.505239 11 6 0 1.455674 12.114043 4.225679 12 6 0 -0.144630 10.404298 5.144666 13 6 0 -0.084283 9.167963 4.204794 14 6 0 -1.387809 8.322444 4.372407 15 6 0 -1.376876 7.100107 3.447175 16 6 0 -1.520175 7.874133 5.799723 17 6 0 -2.201916 7.294927 8.061175 18 6 0 -0.888351 7.035371 7.764042 19 6 0 3.016848 4.737994 11.210588 20 6 0 0.111892 6.450851 8.663573 21 6 0 -0.089067 6.418938 10.051931 22 6 0 0.858252 5.854891 10.891552 23 6 0 2.035066 5.317166 10.348843 24 6 0 2.251733 5.350930 8.963934 25 6 0 1.294838 5.914244 8.133468 26 6 0 0.062624 9.644709 2.768703 27 6 0 1.203060 9.322982 2.033040 28 6 0 1.349831 9.799570 0.738234 29 6 0 0.393715 10.599074 0.127941 30 6 0 -0.749483 10.926403 0.851376 31 6 0 -0.894052 10.448746 2.144913 32 1 0 4.023442 11.735590 5.977171 33 1 0 0.795700 12.500495 3.462186 34 1 0 0.849821 7.942225 5.352253 35 1 0 -2.242563 8.957322 4.125175 36 1 0 -2.740083 7.101650 8.978623 37 1 0 -0.984484 6.854393 10.484142 38 1 0 0.699044 5.835494 11.964751 39 1 0 3.163407 4.933903 8.548377 40 1 0 1.453811 5.935548 7.060687 41 1 0 1.971848 8.705442 2.480739 42 1 0 0.542838 10.954709 -0.885835 43 1 0 -1.529803 11.548215 0.425362 44 1 0 -0.974576 11.057809 4.873848 45 1 0 -0.277319 10.078844 6.177638 46 1 0 -0.498158 6.483785 3.650560 47 1 0 -2.273551 6.494631 3.601734 48 1 0 -1.347350 7.412906 2.400192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894717 0.000000 3 F 8.733662 5.428520 0.000000 4 O 4.622485 4.241660 4.795974 0.000000 5 N 5.415562 3.858392 5.493063 2.827215 0.000000 6 N 5.918462 5.159701 6.048770 3.048035 1.349125 7 N 7.605463 5.269363 5.341445 4.415828 2.190397 8 N 2.553750 5.229362 7.393828 2.726733 4.350342 9 N 9.344725 12.619167 13.022594 8.918012 10.071744 10 C 7.199149 5.801045 5.917466 3.990567 2.080770 11 C 6.560743 3.966629 5.038539 3.752203 1.344745 12 C 4.054102 3.005579 5.794978 2.422834 1.442388 13 C 4.017435 2.878654 4.879965 1.405061 2.474836 14 C 2.854176 2.986186 5.899711 2.441702 3.831420 15 C 3.743890 3.803773 5.647805 2.947022 5.025116 16 C 1.735224 4.200733 7.172425 2.922718 4.250427 17 C 1.714980 6.303316 9.520100 4.940454 5.875055 18 C 2.541711 6.310755 8.753964 4.025827 5.292546 19 C 8.184018 11.504912 12.133594 7.885193 9.074960 20 C 3.979912 7.583821 9.423535 4.683028 5.986501 21 C 4.700455 8.667193 10.761851 5.995091 6.957194 22 C 6.075018 9.887605 11.538647 6.873475 7.859440 23 C 6.759481 10.151517 11.111344 6.675764 7.913567 24 C 6.290107 9.249991 9.820683 5.529143 7.075365 25 C 4.972823 7.936430 8.906543 4.400148 6.064641 26 C 5.255449 2.376051 3.627842 2.357709 2.958975 27 C 6.423744 3.626482 2.351192 2.647219 3.573872 28 C 7.602651 4.082162 1.346370 4.033678 4.573386 29 C 7.848890 3.620378 2.355875 4.946555 5.047504 30 C 6.927335 2.346910 3.614096 4.796982 4.629848 31 C 5.594898 1.355684 4.073089 3.684624 3.623212 32 H 7.993558 6.875313 6.529719 4.708449 3.122756 33 H 6.731642 3.346565 4.853139 4.244417 2.133625 34 H 4.077448 4.769442 5.746860 0.978888 3.235843 35 H 2.859585 2.265558 6.243805 3.361210 4.105450 36 H 2.451123 7.215676 10.599880 6.001829 6.793711 37 H 4.426910 8.676698 11.293664 6.498449 7.199665 38 H 6.776690 10.748716 12.579026 7.892054 8.698505 39 H 7.115449 9.693216 9.657789 5.725088 7.416160 40 H 4.910998 7.322319 7.914798 3.567946 5.593250 41 H 6.561578 4.514862 2.593088 2.248378 3.695217 42 H 8.887648 4.508571 2.599685 5.991397 6.010300 43 H 7.369400 2.559729 4.514115 5.767029 5.366569 44 H 4.111305 2.312655 6.128312 3.364870 2.072411 45 H 3.473952 3.844212 6.736262 2.717724 2.046400 46 H 4.221119 4.646864 5.536323 2.603689 5.143380 47 H 3.516778 4.380778 6.625891 3.933180 5.938363 48 H 4.645238 3.476141 4.926875 3.338666 5.216870 6 7 8 9 10 6 N 0.000000 7 N 2.262733 0.000000 8 N 4.427147 6.388169 0.000000 9 N 9.078609 11.155454 7.616869 0.000000 10 C 1.321622 1.358117 5.707448 9.843344 0.000000 11 C 2.203404 1.322027 5.620307 11.235917 2.086561 12 C 2.430511 3.594952 3.343144 9.958105 3.466743 13 C 3.269029 4.342482 2.935850 9.931939 4.234184 14 C 4.599258 5.839124 2.466805 10.018969 5.691109 15 C 5.704814 6.833596 3.156252 10.327172 6.707741 16 C 4.710077 6.397586 1.304299 8.879922 5.967709 17 C 5.995482 8.001312 2.305014 7.760012 7.315984 18 C 5.205315 7.319335 1.376148 6.856052 6.509422 19 C 8.149023 10.285539 6.471220 1.163326 9.000744 20 C 5.571940 7.801718 2.454809 5.389427 6.794098 21 C 6.457410 8.714560 3.724094 4.831584 7.642952 22 C 7.170080 9.424384 4.867479 3.509118 8.244884 23 C 7.102712 9.305793 5.075022 2.592291 8.076215 24 C 6.305603 8.454008 4.238970 3.509264 7.273532 25 C 5.489996 7.663340 2.858497 4.832186 6.592359 26 C 3.958904 4.231615 4.394007 11.252530 4.543105 27 C 4.288651 4.259705 5.156513 11.401568 4.595413 28 C 5.353219 4.784220 6.511435 12.710510 5.406212 29 C 6.053565 5.257269 7.185547 13.808897 6.098061 30 C 5.824983 5.230104 6.662760 13.694653 6.057919 31 C 4.847521 4.737073 5.331150 12.482315 5.330860 32 H 2.100607 2.150631 6.333012 9.542761 1.081663 33 H 3.230975 2.150316 6.102842 12.179154 3.146656 34 H 3.242780 4.990638 1.871576 8.083549 4.357094 35 H 5.084387 6.085492 3.317649 10.924710 6.119121 36 H 6.859500 8.893245 3.349006 7.721839 8.169361 37 H 6.818718 9.037179 4.065424 5.637625 8.034139 38 H 7.989719 10.229995 5.827808 3.490167 9.035577 39 H 6.579105 8.604310 4.881372 3.490822 7.419257 40 H 5.110100 7.161493 2.512041 5.648213 6.179963 41 H 4.074885 4.330480 4.901650 10.585819 4.390402 42 H 6.990906 5.963165 8.261833 14.806719 6.905827 43 H 6.629852 5.919999 7.425487 14.613442 6.841802 44 H 3.262456 3.967485 4.052699 10.891083 4.124830 45 H 2.526963 4.200953 2.744771 9.133942 3.762305 46 H 5.590964 6.852346 2.959220 9.580239 6.575551 47 H 6.617664 7.837179 3.472287 10.540793 7.685186 48 H 6.030373 6.811362 4.157612 11.271065 6.881818 11 12 13 14 15 11 C 0.000000 12 C 2.515699 0.000000 13 C 3.324348 1.554196 0.000000 14 C 4.741640 2.544797 1.562747 0.000000 15 C 5.811107 3.913768 2.553588 1.533063 0.000000 16 C 5.413883 2.953466 2.505909 1.501910 2.480752 17 C 7.163301 4.733565 4.781664 3.914789 4.691231 18 C 6.618714 4.331734 4.226431 3.661858 4.344904 19 C 10.277758 8.882418 8.850017 8.888757 9.227945 20 C 7.319317 5.298892 5.225122 4.915900 5.463403 21 C 8.292506 6.321980 6.461128 6.129198 6.763523 22 C 9.163392 7.397943 7.521805 7.323446 7.871792 23 C 9.166589 7.596936 7.554443 7.514356 7.902736 24 C 8.296052 6.772436 6.532697 6.569497 6.830890 25 C 7.330361 5.582615 5.284236 5.209760 5.523194 26 C 3.187629 2.503024 1.520271 2.534562 3.001247 27 C 3.558299 3.559174 2.529386 3.631296 3.687413 28 C 4.186915 4.692095 3.804293 4.783700 4.696849 29 C 4.496036 5.049285 4.347101 5.135403 5.137614 30 C 4.202276 4.367010 3.844478 4.425576 4.666083 31 C 3.553029 3.092269 2.557194 3.118764 3.625244 32 H 3.131195 4.454012 5.158239 6.595944 7.553279 33 H 1.080663 2.847631 3.525848 4.801284 5.821040 34 H 4.363518 2.663424 1.921366 2.472175 3.049043 35 H 4.863326 2.744890 2.169995 1.093068 2.158321 36 H 8.082014 5.687099 5.840580 4.953404 5.696952 37 H 8.531509 6.466620 6.752272 6.298504 7.052180 38 H 9.994294 8.252231 8.481503 8.257334 8.857641 39 H 8.553156 7.242484 6.880514 7.045176 7.164417 40 H 6.797872 5.118190 4.579341 4.582458 4.735658 41 H 3.863912 3.802906 2.722860 3.874582 3.837323 42 H 5.320235 6.094465 5.431413 6.189130 6.108865 43 H 4.865762 5.049661 4.694596 5.099502 5.379629 44 H 2.727979 1.090518 2.193575 2.811481 4.226185 45 H 3.309901 1.091127 2.181532 2.752633 4.187760 46 H 5.987322 4.210433 2.771873 2.166381 1.092411 47 H 6.773051 4.711522 3.507604 2.172412 1.092940 48 H 5.769752 4.234041 2.816408 2.172217 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.431957 0.000000 18 C 2.227391 1.371536 0.000000 19 C 7.726410 6.610008 5.692732 0.000000 20 C 3.590406 2.535558 1.466733 4.226102 0.000000 21 C 4.716666 3.032260 2.500657 3.716822 1.403189 22 C 5.971681 4.410143 3.771667 2.451282 2.424069 23 C 6.314452 5.205476 4.263777 1.428965 2.797136 24 C 5.532276 4.942580 3.759949 2.451233 2.424658 25 C 4.148714 3.760160 2.481878 3.717196 1.402968 26 C 3.850620 6.217707 5.715454 10.201408 6.704674 27 C 4.868580 7.214241 6.515485 10.418221 7.307787 28 C 6.128859 8.515492 7.874784 11.750263 8.692377 29 C 6.577035 8.977243 8.523715 12.808519 9.494430 30 C 5.864849 8.202340 7.933748 12.641002 9.044499 31 C 4.514233 6.830757 6.574631 11.405889 7.712848 32 H 6.758256 7.925758 7.029273 8.795921 7.102496 33 H 5.677199 7.565338 7.156087 11.190516 8.007510 34 H 2.412829 4.131628 3.108111 7.020199 3.705884 35 H 2.121144 4.272857 4.332336 9.780962 5.694112 36 H 3.491463 1.081060 2.215516 6.611414 2.942203 37 H 4.823963 2.747176 2.727808 4.584488 2.163182 38 H 6.862110 5.077738 4.648170 2.673105 3.408986 39 H 6.175434 5.882048 4.631208 2.673429 3.409713 40 H 3.767324 4.026565 2.681425 4.593354 2.153028 41 H 4.888860 7.109931 6.235637 9.645876 6.838864 42 H 7.644780 10.048715 9.603639 13.823593 10.567008 43 H 6.510201 8.766289 8.639065 13.541501 9.825803 44 H 3.360166 5.081801 4.953853 9.799275 6.063538 45 H 2.558958 3.873239 3.486082 8.044054 4.415166 46 H 2.756172 4.797318 4.168600 8.518044 5.050103 47 H 2.702176 4.531249 4.419953 9.432325 5.595934 48 H 3.435027 5.726337 5.396675 10.189429 6.502683 21 22 23 24 25 21 C 0.000000 22 C 1.385830 0.000000 23 C 2.411223 1.403058 0.000000 24 C 2.793514 2.431353 1.402161 0.000000 25 C 2.418762 2.793055 2.410876 1.386595 0.000000 26 C 7.967059 8.998690 8.948557 7.849181 6.649469 27 C 8.625872 9.519442 9.267759 8.056936 6.988787 28 C 10.012195 10.903761 10.626631 9.394997 8.353937 29 C 10.779249 11.771932 11.621507 10.443660 9.319234 30 C 10.266626 11.362665 11.376252 10.291103 9.073580 31 C 8.911133 10.033831 10.110258 9.076495 7.824049 32 H 7.860228 8.291693 8.016315 7.267984 6.781074 33 H 9.010710 9.968121 10.028075 9.138137 8.090038 34 H 5.028806 5.919532 5.767291 4.660946 3.470721 35 H 6.797601 8.063745 8.383489 7.524517 6.151418 36 H 2.940404 4.261657 5.278630 5.289940 4.290083 37 H 1.085449 2.135571 3.391026 3.878729 3.406590 38 H 2.149513 1.085118 2.159810 3.413290 3.878132 39 H 3.878735 3.413565 2.159101 1.085241 2.150527 40 H 3.400247 3.877721 3.395913 2.144950 1.084705 41 H 8.173030 8.950280 8.566882 7.304992 6.340542 42 H 11.857793 12.838009 12.658065 11.460394 10.359519 43 H 11.002547 12.151455 12.247846 11.207746 9.956662 44 H 7.008266 8.163478 8.484603 7.726988 6.498586 45 H 5.332963 6.430574 6.739410 6.042576 4.862185 46 H 6.414757 7.393734 7.255702 6.089106 4.861653 47 H 6.810488 7.959831 8.091606 7.109110 5.797143 48 H 7.817952 8.910403 8.888977 7.764526 6.488267 26 27 28 29 30 26 C 0.000000 27 C 1.394741 0.000000 28 C 2.409085 1.387516 0.000000 29 C 2.827376 2.431636 1.387740 0.000000 30 C 2.445076 2.789213 2.385304 1.391907 0.000000 31 C 1.396717 2.382800 2.726754 2.397732 1.386468 32 H 5.509459 5.415847 6.192159 6.977111 7.050487 33 H 3.028833 3.507846 3.875819 3.859298 3.417848 34 H 3.192626 3.612262 4.998891 5.878802 5.632138 35 H 2.761594 4.047598 5.008597 5.061935 4.101747 36 H 7.272237 8.289983 9.586980 10.019344 9.200183 37 H 8.271052 9.071956 10.445373 11.098331 10.460720 38 H 9.974089 10.538287 11.923595 12.763033 12.309455 39 H 8.075345 8.096703 9.378812 10.519938 10.510213 40 H 5.840754 6.067521 7.410458 8.422306 8.265511 41 H 2.147157 1.082971 2.149499 3.407639 3.872097 42 H 3.911822 3.408557 2.150159 1.084646 2.165363 43 H 3.413269 3.873607 3.383481 2.165468 1.084914 44 H 2.739392 3.977676 4.908089 4.960473 4.030907 45 H 3.453241 4.465483 5.684429 6.108990 5.413904 46 H 3.329203 3.683959 4.784468 5.489981 5.256943 47 H 4.009320 4.748389 5.679010 6.002333 5.433954 48 H 2.665478 3.207458 3.966492 4.283235 3.885993 31 32 33 34 35 31 C 0.000000 32 H 6.365840 0.000000 33 H 2.966504 4.162757 0.000000 34 H 4.428405 4.985179 4.934887 0.000000 35 H 2.822103 7.100104 4.714305 3.478358 0.000000 36 H 7.830101 8.730830 8.490016 5.171512 5.219867 37 H 9.081315 8.319747 9.184519 5.557368 6.814802 38 H 10.965823 9.039572 10.803944 6.941627 8.936320 39 H 9.374477 7.322138 9.419591 4.961642 8.060839 40 H 7.074337 6.435642 7.515374 2.703757 5.604599 41 H 3.371242 5.061213 4.092553 3.176010 4.530880 42 H 3.392062 7.734678 4.621545 6.934194 6.071098 43 H 2.137724 7.854695 3.941713 6.552864 4.572676 44 H 2.797235 5.163031 2.684774 3.641999 2.565218 45 H 4.096347 4.613192 3.793342 2.552812 3.054930 46 H 4.259651 7.310228 6.157138 2.615311 3.063755 47 H 4.434002 8.530093 6.746123 3.862033 2.517896 48 H 3.080093 7.766968 5.621749 3.717849 2.482377 36 37 38 39 40 36 H 0.000000 37 H 2.325908 0.000000 38 H 4.727336 2.462646 0.000000 39 H 6.303605 4.963916 4.307849 0.000000 40 H 4.756787 4.302279 4.962815 2.477748 0.000000 41 H 8.185166 8.730449 9.990151 7.242966 5.377415 42 H 11.087433 12.182844 13.833594 11.494427 9.442937 43 H 9.715708 11.113432 13.067534 11.478620 9.188662 44 H 5.968031 7.010292 8.964066 8.253925 6.075926 45 H 4.772254 5.426153 7.242236 6.627927 4.576405 46 H 5.813453 6.860881 8.424924 6.308550 3.967330 47 H 5.431120 7.011324 8.900047 7.514364 5.115678 48 H 6.731445 8.111341 9.907409 8.018265 5.634652 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956561 2.523357 0.000000 44 H 4.465648 5.957107 4.509745 0.000000 45 H 4.540050 7.164667 6.067656 1.773248 0.000000 46 H 3.522097 6.453814 6.092179 4.758686 4.399925 47 H 4.916068 6.925505 6.015082 4.912046 4.844255 48 H 3.562894 5.187982 4.586287 4.420775 4.745661 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774208 1.773353 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326335 0.0737634 0.0661837 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8461045246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7917021665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.001108 0.000720 -0.000832 Rot= 1.000000 -0.000025 -0.000000 0.000033 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2769 368. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358839 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 -0.000018105 0.000034073 0.000013902 2 9 0.000003888 -0.000018148 -0.000005440 3 9 -0.000003365 0.000002877 0.000007296 4 8 -0.000029610 -0.000018603 0.000011542 5 7 -0.000023228 0.000035606 -0.000021384 6 7 0.000004268 0.000015192 -0.000002874 7 7 -0.000001644 0.000016623 -0.000008786 8 7 -0.000016366 -0.000003836 0.000018366 9 7 0.000032652 0.000000995 0.000033600 10 6 0.000009776 -0.000033988 0.000032326 11 6 0.000014043 -0.000000177 -0.000016801 12 6 -0.000007966 -0.000020266 0.000018950 13 6 0.000049326 0.000010771 -0.000021578 14 6 -0.000094341 -0.000056637 -0.000016485 15 6 0.000038412 0.000016231 -0.000006447 16 6 0.000077268 -0.000000443 -0.000026568 17 6 -0.000006960 -0.000014096 -0.000021782 18 6 -0.000001469 0.000006958 0.000003912 19 6 -0.000045999 -0.000005642 -0.000049058 20 6 -0.000005711 0.000009463 0.000008467 21 6 -0.000010852 -0.000002022 -0.000006497 22 6 0.000015382 -0.000007161 0.000022484 23 6 0.000001055 0.000013264 0.000014386 24 6 0.000027307 -0.000011436 0.000003151 25 6 0.000007145 0.000001527 -0.000001394 26 6 -0.000021183 0.000015449 0.000024996 27 6 -0.000005746 0.000014641 -0.000014644 28 6 0.000039386 -0.000013396 0.000005586 29 6 -0.000036200 0.000005844 0.000017035 30 6 0.000006024 0.000009650 -0.000027451 31 6 0.000015001 -0.000012966 0.000034586 32 1 -0.000001079 0.000004640 0.000001487 33 1 -0.000017966 -0.000004277 0.000013370 34 1 0.000010765 0.000022791 -0.000019879 35 1 0.000001008 -0.000009740 0.000001035 36 1 0.000002032 -0.000007990 -0.000005345 37 1 0.000002100 -0.000008712 -0.000002932 38 1 -0.000001355 0.000001082 -0.000006786 39 1 -0.000004550 0.000004891 0.000002645 40 1 -0.000005990 0.000001653 0.000004495 41 1 0.000006975 -0.000005287 -0.000003950 42 1 0.000003029 0.000002798 -0.000004534 43 1 0.000005862 -0.000001489 -0.000000856 44 1 0.000002830 -0.000010847 0.000004143 45 1 -0.000006112 0.000016283 -0.000003486 46 1 -0.000007024 -0.000007621 -0.000006677 47 1 -0.000003663 0.000003652 -0.000001464 48 1 0.000000950 0.000007825 0.000005340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094341 RMS 0.000019546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063249 RMS 0.000011166 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= -5.10D-07 DEPred=-6.80D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 9.37D-03 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00198 0.00327 0.00370 0.00804 0.00969 Eigenvalues --- 0.01132 0.01203 0.01317 0.01610 0.01687 Eigenvalues --- 0.01781 0.01803 0.01889 0.02047 0.02067 Eigenvalues --- 0.02126 0.02132 0.02156 0.02170 0.02173 Eigenvalues --- 0.02181 0.02188 0.02201 0.02204 0.02212 Eigenvalues --- 0.02217 0.02231 0.02235 0.02245 0.02246 Eigenvalues --- 0.02290 0.02371 0.02464 0.02508 0.02541 Eigenvalues --- 0.03020 0.04467 0.04570 0.04866 0.05042 Eigenvalues --- 0.05424 0.05567 0.05631 0.05640 0.05977 Eigenvalues --- 0.06825 0.08215 0.08347 0.09422 0.12608 Eigenvalues --- 0.15654 0.15910 0.15983 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16026 0.16132 0.16370 0.17065 Eigenvalues --- 0.18862 0.19606 0.21393 0.21985 0.22057 Eigenvalues --- 0.22495 0.22908 0.23283 0.23553 0.23772 Eigenvalues --- 0.23951 0.24392 0.24651 0.24969 0.24991 Eigenvalues --- 0.25000 0.25054 0.25273 0.25759 0.25888 Eigenvalues --- 0.26674 0.28111 0.29171 0.30085 0.30622 Eigenvalues --- 0.31159 0.33142 0.33878 0.34442 0.34486 Eigenvalues --- 0.34532 0.34600 0.34758 0.34979 0.35283 Eigenvalues --- 0.35360 0.35389 0.35392 0.35430 0.35434 Eigenvalues --- 0.35643 0.35881 0.35911 0.36084 0.36376 Eigenvalues --- 0.39412 0.41006 0.41539 0.41874 0.42330 Eigenvalues --- 0.42862 0.43427 0.44546 0.45371 0.46154 Eigenvalues --- 0.46556 0.46781 0.46889 0.47069 0.47467 Eigenvalues --- 0.47778 0.47852 0.48861 0.49642 0.52330 Eigenvalues --- 0.52716 0.53907 0.54263 0.56129 0.59743 Eigenvalues --- 0.63921 0.65271 1.25985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.84252215D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07059 0.16555 -0.08233 -0.13822 -0.06680 RFO-DIIS coefs: -0.02194 0.02980 0.01972 0.00906 0.01457 Iteration 1 RMS(Cart)= 0.00128060 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27910 0.00002 0.00005 0.00002 0.00007 3.27917 R2 3.24084 -0.00000 -0.00004 0.00003 -0.00001 3.24083 R3 2.56187 -0.00001 0.00000 -0.00000 0.00000 2.56187 R4 2.54427 -0.00001 -0.00002 -0.00003 -0.00005 2.54422 R5 2.65518 -0.00002 -0.00002 -0.00005 -0.00007 2.65512 R6 1.84983 -0.00003 -0.00004 -0.00005 -0.00009 1.84974 R7 2.54948 0.00001 0.00007 -0.00008 -0.00002 2.54946 R8 2.54120 -0.00000 -0.00003 0.00006 0.00003 2.54123 R9 2.72572 0.00001 0.00006 -0.00005 0.00002 2.72573 R10 2.49750 -0.00001 0.00001 -0.00004 -0.00002 2.49748 R11 2.56647 0.00003 0.00002 0.00004 0.00006 2.56653 R12 2.49827 0.00002 0.00010 -0.00012 -0.00001 2.49826 R13 2.46477 0.00001 0.00004 -0.00001 0.00003 2.46480 R14 2.60054 0.00001 0.00002 -0.00001 0.00001 2.60055 R15 2.19837 0.00004 0.00003 0.00001 0.00004 2.19840 R16 2.04405 0.00000 0.00003 -0.00004 -0.00000 2.04404 R17 2.04216 -0.00000 -0.00001 0.00001 -0.00001 2.04215 R18 2.93700 0.00001 0.00016 -0.00009 0.00007 2.93707 R19 2.06078 -0.00001 -0.00006 0.00002 -0.00003 2.06075 R20 2.06193 -0.00001 -0.00005 0.00003 -0.00003 2.06190 R21 2.95316 0.00003 0.00029 -0.00010 0.00019 2.95336 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 2.83819 R25 2.06560 -0.00001 -0.00006 0.00002 -0.00004 2.06556 R26 2.06436 -0.00000 0.00000 -0.00001 -0.00001 2.06435 R27 2.06536 0.00000 -0.00006 0.00005 -0.00001 2.06535 R28 2.06568 -0.00000 0.00003 -0.00004 -0.00001 2.06567 R29 2.59183 -0.00000 -0.00001 0.00001 0.00000 2.59183 R30 2.04291 -0.00000 0.00002 -0.00003 -0.00001 2.04290 R31 2.77172 0.00002 -0.00001 0.00007 0.00006 2.77179 R32 2.70035 -0.00002 -0.00009 0.00003 -0.00006 2.70030 R33 2.65164 0.00000 0.00010 -0.00007 0.00003 2.65167 R34 2.65123 0.00001 0.00014 -0.00009 0.00005 2.65127 R35 2.61884 0.00002 -0.00006 0.00008 0.00002 2.61886 R36 2.05120 -0.00001 -0.00001 -0.00001 -0.00002 2.05118 R37 2.65140 -0.00000 0.00014 -0.00011 0.00002 2.65142 R38 2.05058 -0.00001 0.00001 -0.00003 -0.00001 2.05056 R39 2.64970 0.00000 0.00007 -0.00006 0.00002 2.64972 R40 2.62028 0.00001 -0.00007 0.00008 0.00001 2.62030 R41 2.05081 -0.00001 0.00003 -0.00004 -0.00001 2.05080 R42 2.04980 -0.00001 -0.00000 -0.00001 -0.00002 2.04978 R43 2.63568 0.00001 0.00005 -0.00002 0.00003 2.63571 R44 2.63941 -0.00003 -0.00002 -0.00005 -0.00007 2.63935 R45 2.62203 -0.00001 0.00005 -0.00006 -0.00001 2.62202 R46 2.04652 0.00001 0.00000 0.00002 0.00002 2.04654 R47 2.62245 0.00002 0.00005 0.00001 0.00006 2.62251 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 2.62004 0.00002 0.00000 0.00003 0.00003 2.62007 R51 2.05019 -0.00000 -0.00001 -0.00001 -0.00001 2.05018 A1 1.56446 -0.00000 0.00010 -0.00012 -0.00001 1.56444 A2 1.85043 -0.00000 -0.00024 0.00030 0.00006 1.85049 A3 1.91561 -0.00000 -0.00017 0.00019 0.00001 1.91563 A4 2.11253 -0.00002 0.00015 -0.00023 -0.00009 2.11244 A5 2.25101 0.00002 0.00004 0.00002 0.00006 2.25108 A6 1.78636 0.00001 0.00035 -0.00035 0.00000 1.78636 A7 1.78448 0.00000 0.00025 -0.00026 -0.00001 1.78447 A8 1.96124 0.00001 -0.00004 0.00004 -0.00000 1.96124 A9 2.01072 -0.00001 -0.00038 0.00038 0.00000 2.01072 A10 2.12139 0.00001 0.00018 -0.00018 0.00000 2.12139 A11 2.15105 0.00000 0.00020 -0.00020 -0.00000 2.15104 A12 1.92756 -0.00000 -0.00004 0.00004 -0.00001 1.92755 A13 2.14398 -0.00002 -0.00011 -0.00002 -0.00012 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 1.90274 0.00001 0.00009 -0.00008 0.00001 1.90274 A17 1.86632 0.00000 0.00017 -0.00007 0.00010 1.86642 A18 1.93486 0.00000 -0.00004 -0.00004 -0.00008 1.93478 A19 1.91766 0.00002 0.00009 0.00009 0.00017 1.91784 A20 1.89790 -0.00001 -0.00017 0.00007 -0.00009 1.89780 A21 1.91661 0.00000 0.00014 -0.00005 0.00009 1.91670 A22 1.93044 -0.00000 0.00008 -0.00010 -0.00001 1.93042 A23 1.87346 0.00000 -0.00004 0.00005 0.00001 1.87347 A24 1.91043 0.00001 0.00007 -0.00001 0.00006 1.91050 A25 1.90238 -0.00001 -0.00017 -0.00002 -0.00018 1.90220 A26 1.93006 0.00000 -0.00009 0.00012 0.00003 1.93009 A27 1.93982 -0.00001 -0.00015 0.00007 -0.00008 1.93974 A28 1.91446 -0.00002 0.00023 -0.00039 -0.00015 1.91431 A29 1.88994 0.00001 0.00004 0.00001 0.00005 1.88999 A30 1.91365 0.00004 0.00022 0.00009 0.00031 1.91396 A31 1.90940 -0.00001 -0.00019 0.00013 -0.00006 1.90934 A32 1.89590 -0.00001 -0.00016 0.00009 -0.00007 1.89582 A33 1.92113 0.00002 0.00003 0.00015 0.00018 1.92130 A34 1.92891 -0.00001 -0.00009 -0.00001 -0.00009 1.92882 A35 1.92846 -0.00002 0.00001 -0.00013 -0.00012 1.92834 A36 1.89764 -0.00000 0.00003 -0.00001 0.00002 1.89766 A37 1.89446 0.00000 0.00003 0.00001 0.00003 1.89449 A38 1.89245 0.00001 -0.00001 -0.00001 -0.00002 1.89243 A39 1.98203 -0.00001 -0.00008 0.00006 -0.00001 1.98202 A40 2.15611 -0.00005 -0.00000 -0.00018 -0.00018 2.15593 A41 2.14504 0.00006 0.00008 0.00011 0.00019 2.14523 A42 1.92644 0.00001 -0.00012 0.00015 0.00002 1.92647 A43 2.10820 -0.00000 0.00005 -0.00005 0.00001 2.10821 A44 2.24823 -0.00001 0.00007 -0.00010 -0.00003 2.24820 A45 1.99049 -0.00001 0.00013 -0.00013 -0.00000 1.99049 A46 2.08372 0.00001 -0.00009 0.00010 0.00001 2.08373 A47 2.20891 -0.00000 -0.00004 0.00004 -0.00001 2.20890 A48 2.11555 0.00001 -0.00002 0.00006 0.00004 2.11559 A49 2.08944 -0.00000 -0.00007 0.00005 -0.00002 2.08942 A50 2.07820 -0.00001 0.00009 -0.00011 -0.00002 2.07818 A51 2.10693 0.00000 -0.00006 0.00007 0.00001 2.10694 A52 2.09786 -0.00000 0.00009 -0.00008 0.00001 2.09786 A53 2.07823 -0.00000 -0.00003 0.00001 -0.00002 2.07822 A54 2.08861 -0.00000 -0.00006 0.00004 -0.00002 2.08859 A55 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-1.03523 D44 1.03098 -0.00001 0.00002 -0.00001 0.00001 1.03100 D45 1.03257 -0.00001 -0.00006 0.00015 0.00009 1.03266 D46 -3.13152 0.00002 0.00028 0.00005 0.00033 -3.13120 D47 -1.06515 0.00000 0.00024 -0.00006 0.00018 -1.06497 D48 -0.03386 -0.00001 -0.00007 -0.00032 -0.00039 -0.03425 D49 -3.13662 -0.00001 -0.00039 0.00005 -0.00034 -3.13696 D50 2.04110 -0.00000 -0.00003 -0.00036 -0.00038 2.04071 D51 -1.06167 -0.00001 -0.00034 0.00001 -0.00033 -1.06200 D52 -2.14113 -0.00000 -0.00010 -0.00031 -0.00040 -2.14154 D53 1.03929 -0.00000 -0.00041 0.00007 -0.00035 1.03894 D54 1.00513 0.00000 0.00040 0.00017 0.00057 1.00570 D55 3.10151 0.00000 0.00040 0.00025 0.00065 3.10216 D56 -1.08702 -0.00000 0.00034 0.00015 0.00049 -1.08653 D57 -1.11444 0.00001 0.00005 0.00055 0.00060 -1.11383 D58 0.98195 0.00001 0.00005 0.00063 0.00068 0.98263 D59 3.07660 0.00000 -0.00001 0.00053 0.00052 3.07713 D60 3.09129 -0.00000 0.00023 0.00031 0.00054 3.09183 D61 -1.09551 0.00000 0.00023 0.00039 0.00062 -1.09489 D62 0.99914 -0.00001 0.00017 0.00029 0.00046 0.99960 D63 2.33985 -0.00001 -0.00111 0.00005 -0.00105 2.33879 D64 -0.80402 -0.00000 -0.00071 -0.00021 -0.00092 -0.80493 D65 -1.80859 -0.00001 -0.00099 -0.00006 -0.00105 -1.80964 D66 1.33073 -0.00001 -0.00059 -0.00032 -0.00091 1.32982 D67 0.27717 -0.00000 -0.00119 0.00020 -0.00098 0.27619 D68 -2.86669 0.00000 -0.00079 -0.00006 -0.00085 -2.86754 D69 -0.01384 -0.00001 -0.00017 -0.00003 -0.00020 -0.01404 D70 3.14019 -0.00001 -0.00006 -0.00010 -0.00016 3.14003 D71 3.10072 -0.00000 -0.00010 0.00000 -0.00010 3.10062 D72 -0.02844 0.00000 0.00001 -0.00007 -0.00006 -0.02850 D73 2.85275 0.00001 0.00018 0.00042 0.00059 2.85334 D74 -0.28667 0.00001 0.00019 0.00038 0.00057 -0.28610 D75 -0.30188 0.00000 0.00006 0.00049 0.00055 -0.30133 D76 2.84188 0.00000 0.00008 0.00045 0.00053 2.84241 D77 3.13289 0.00000 -0.00004 0.00007 0.00003 3.13293 D78 -0.02850 0.00000 0.00004 0.00003 0.00007 -0.02842 D79 -0.01086 0.00000 -0.00006 0.00011 0.00006 -0.01080 D80 3.11094 0.00000 0.00002 0.00007 0.00010 3.11104 D81 -3.13632 -0.00000 0.00002 -0.00003 -0.00001 -3.13633 D82 -0.00356 -0.00000 0.00000 -0.00001 -0.00001 -0.00357 D83 0.00740 -0.00000 0.00003 -0.00007 -0.00004 0.00736 D84 3.14016 -0.00000 0.00002 -0.00005 -0.00004 3.14012 D85 0.00694 -0.00000 0.00004 -0.00009 -0.00005 0.00689 D86 3.13846 -0.00000 0.00008 -0.00008 -0.00001 3.13845 D87 -3.11507 -0.00000 -0.00004 -0.00005 -0.00009 -3.11516 D88 0.01644 -0.00000 -0.00000 -0.00004 -0.00005 0.01640 D89 3.13834 0.00000 0.00005 0.00001 0.00006 3.13841 D90 0.00052 0.00000 -0.00000 0.00003 0.00002 0.00054 D91 0.00677 0.00000 0.00002 0.00001 0.00002 0.00680 D92 -3.13105 -0.00000 -0.00004 0.00002 -0.00002 -3.13107 D93 3.14144 -0.00000 -0.00007 0.00003 -0.00004 3.14139 D94 0.00372 -0.00000 -0.00002 -0.00001 -0.00003 0.00369 D95 -0.00393 0.00000 -0.00002 0.00002 -0.00000 -0.00393 D96 3.14154 0.00000 0.00003 -0.00002 0.00001 3.14156 D97 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D98 -3.13280 0.00000 0.00002 -0.00001 0.00001 -3.13279 D99 3.13760 -0.00000 -0.00004 0.00004 -0.00000 3.13760 D100 0.00489 0.00000 -0.00003 0.00002 -0.00000 0.00489 D101 -3.10379 0.00000 -0.00015 0.00025 0.00010 -3.10370 D102 0.03206 0.00000 -0.00012 0.00026 0.00014 0.03219 D103 0.00095 0.00000 0.00015 -0.00011 0.00004 0.00099 D104 3.13680 0.00000 0.00018 -0.00009 0.00008 3.13688 D105 -0.02742 -0.00001 0.00018 -0.00042 -0.00024 -0.02765 D106 3.10266 -0.00000 0.00009 -0.00017 -0.00008 3.10258 D107 -3.13133 -0.00001 -0.00013 -0.00006 -0.00018 -3.13151 D108 -0.00125 -0.00000 -0.00022 0.00019 -0.00002 -0.00128 D109 3.13924 -0.00000 -0.00007 0.00009 0.00001 3.13926 D110 0.00011 -0.00000 0.00002 -0.00008 -0.00006 0.00005 D111 0.00344 -0.00000 -0.00010 0.00007 -0.00003 0.00341 D112 -3.13569 -0.00000 -0.00001 -0.00009 -0.00010 -3.13579 D113 -3.14005 -0.00000 -0.00003 0.00002 -0.00001 -3.14006 D114 0.00101 -0.00000 0.00006 -0.00011 -0.00004 0.00097 D115 -0.00092 0.00000 -0.00013 0.00018 0.00006 -0.00087 D116 3.14014 0.00000 -0.00003 0.00006 0.00003 3.14017 D117 0.00064 -0.00000 0.00006 -0.00010 -0.00004 0.00060 D118 3.14117 0.00000 0.00008 -0.00009 -0.00001 3.14115 D119 -3.14042 -0.00000 -0.00004 0.00003 -0.00001 -3.14043 D120 0.00011 0.00000 -0.00002 0.00003 0.00002 0.00012 D121 3.13071 0.00001 0.00002 0.00015 0.00018 3.13089 D122 0.00046 0.00000 0.00012 -0.00009 0.00002 0.00048 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 0.000063 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007880 0.000006 NO RMS Displacement 0.001281 0.000004 NO Predicted change in Energy=-1.398176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995562 7.983579 6.706005 2 9 0 -2.014260 10.796862 2.824503 3 9 0 2.463287 9.476195 0.053899 4 8 0 1.049607 8.394604 4.507418 5 7 0 1.083158 11.160256 5.095496 6 7 0 2.108552 10.876433 5.925031 7 7 0 2.700769 12.490530 4.453971 8 7 0 -0.529334 7.361546 6.476633 9 7 0 3.814909 4.264280 11.912691 10 6 0 3.050864 11.700950 5.502095 11 6 0 1.454181 12.115055 4.224245 12 6 0 -0.144295 10.404317 5.144727 13 6 0 -0.083838 9.167859 4.204964 14 6 0 -1.387343 8.322123 4.372610 15 6 0 -1.376160 7.099831 3.447363 16 6 0 -1.519617 7.874198 5.800053 17 6 0 -2.201564 7.295988 8.061705 18 6 0 -0.888207 7.035435 7.764522 19 6 0 3.015716 4.735990 11.211157 20 6 0 0.111708 6.450381 8.664127 21 6 0 -0.089418 6.418293 10.052474 22 6 0 0.857617 5.853780 10.892118 23 6 0 2.034287 5.315699 10.349419 24 6 0 2.251145 5.349583 8.964536 25 6 0 1.294531 5.913390 8.134069 26 6 0 0.062965 9.644725 2.768928 27 6 0 1.203612 9.323620 2.033293 28 6 0 1.350298 9.800436 0.738565 29 6 0 0.393778 10.599546 0.128320 30 6 0 -0.749612 10.926255 0.851690 31 6 0 -0.894025 10.448351 2.145169 32 1 0 4.023954 11.737501 5.973002 33 1 0 0.793124 12.501228 3.461552 34 1 0 0.850621 7.942469 5.352467 35 1 0 -2.242189 8.956812 4.125301 36 1 0 -2.739782 7.103235 8.979230 37 1 0 -0.984743 6.853936 10.484660 38 1 0 0.698268 5.834265 11.965287 39 1 0 3.162694 4.932274 8.549002 40 1 0 1.453579 5.934816 7.061310 41 1 0 1.972649 8.706333 2.480938 42 1 0 0.542810 10.955370 -0.885414 43 1 0 -1.530193 11.547733 0.425683 44 1 0 -0.974838 11.057213 4.874330 45 1 0 -0.276124 10.079113 6.177873 46 1 0 -0.497703 6.483240 3.651019 47 1 0 -2.273077 6.494608 3.601482 48 1 0 -1.346156 7.412778 2.400441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893217 0.000000 3 F 8.733697 5.428521 0.000000 4 O 4.622350 4.241501 4.796057 0.000000 5 N 5.414884 3.857909 5.491677 2.827683 0.000000 6 N 5.918658 5.159185 6.046213 3.048027 1.349117 7 N 7.604766 5.268319 5.338843 4.416537 2.190400 8 N 2.553785 5.229193 7.394527 2.727283 4.351765 9 N 9.344800 12.619390 13.023897 8.918775 10.074279 10 C 7.199133 5.800204 5.914188 3.990782 2.080755 11 C 6.559607 3.965728 5.037227 3.753082 1.344760 12 C 4.053059 3.005711 5.794603 2.422913 1.442396 13 C 4.016947 2.878516 4.879985 1.405026 2.474787 14 C 2.854069 2.985631 5.900043 2.441752 3.831571 15 C 3.744626 3.803046 5.648368 2.946947 5.025100 16 C 1.735261 4.200063 7.172740 2.922779 4.250766 17 C 1.714974 6.302340 9.520457 4.940651 5.875403 18 C 2.541728 6.310319 8.754629 4.026313 5.293782 19 C 8.184051 11.505251 12.135037 7.886137 9.077845 20 C 3.979958 7.583723 9.424516 4.683790 5.988469 21 C 4.700494 8.667205 10.762833 5.995901 6.959365 22 C 6.075078 9.887778 11.539803 6.874376 7.861957 23 C 6.759544 10.151761 11.112673 6.676693 7.916261 24 C 6.290218 9.250219 9.822087 5.530077 7.077965 25 C 4.972922 7.936491 8.907790 4.401024 6.066894 26 C 5.254957 2.375999 3.627855 2.357671 2.958132 27 C 6.423630 3.626453 2.351183 2.647278 3.572790 28 C 7.602488 4.082188 1.346344 4.033736 4.572016 29 C 7.848367 3.620357 2.355912 4.946552 5.046036 30 C 6.926517 2.346928 3.614120 4.796956 4.628573 31 C 5.593995 1.355685 4.073088 3.684535 3.622222 32 H 7.993924 6.874436 6.525715 4.708464 3.122741 33 H 6.729768 3.345460 4.853078 4.245466 2.133565 34 H 4.077608 4.769247 5.746985 0.978842 3.236396 35 H 2.859159 2.264908 6.244003 3.361252 4.105408 36 H 2.451118 7.214563 10.600207 6.002017 6.793943 37 H 4.426931 8.676668 11.294509 6.499205 7.201645 38 H 6.776723 10.748912 12.580148 7.892946 8.701054 39 H 7.115562 9.693510 9.659356 5.726017 7.418823 40 H 4.911062 7.322290 7.916102 3.568769 5.595252 41 H 6.561760 4.514842 2.593055 2.248511 3.694435 42 H 8.887141 4.508572 2.599711 5.991410 6.008764 43 H 7.368375 2.559779 4.514130 5.766988 5.365342 44 H 4.109208 2.313000 6.128366 3.364890 2.072409 45 H 3.473547 3.844655 6.735795 2.717637 2.046474 46 H 4.221761 4.646548 5.537555 2.604016 5.143940 47 H 3.518109 4.379506 6.626337 3.933310 5.938405 48 H 4.645884 3.475373 4.927048 3.338115 5.216174 6 7 8 9 10 6 N 0.000000 7 N 2.262752 0.000000 8 N 4.429124 6.389930 0.000000 9 N 9.082087 11.159973 7.616839 0.000000 10 C 1.321611 1.358148 5.709463 9.848024 0.000000 11 C 2.203420 1.322020 5.621693 11.239213 2.086572 12 C 2.430450 3.594971 3.343753 9.958951 3.466700 13 C 3.268705 4.342371 2.936275 9.932491 4.233847 14 C 4.599543 5.839084 2.466941 10.019099 5.691212 15 C 5.704803 6.833319 3.156277 10.327116 6.707515 16 C 4.710907 6.397977 1.304313 8.879923 5.968426 17 C 5.996838 8.001993 2.305018 7.760110 7.317329 18 C 5.207453 7.321104 1.376153 6.856086 6.511673 19 C 8.152982 10.290366 6.471216 1.163345 9.005847 20 C 5.574941 7.804617 2.454850 5.389426 6.797467 21 C 6.460795 8.717823 3.724230 4.831558 7.646815 22 C 7.173830 9.428329 4.867597 3.509082 8.249368 23 C 7.106510 9.310140 5.075048 2.592280 8.080928 24 C 6.309121 8.458161 4.238953 3.509253 7.277906 25 C 5.493112 7.666772 2.858450 4.832169 6.596047 26 C 3.957590 4.230365 4.394406 11.253208 4.541564 27 C 4.286697 4.257990 5.157141 11.402557 4.593106 28 C 5.350902 4.781697 6.512037 12.711586 5.403249 29 C 6.051361 5.254454 7.185949 13.809821 6.095134 30 C 5.823261 5.227668 6.663006 13.695346 6.055579 31 C 4.846244 4.735357 5.331317 12.482840 5.329175 32 H 2.100596 2.150656 6.335223 9.548437 1.081662 33 H 3.230950 2.150377 6.103764 12.181964 3.146689 34 H 3.243203 4.991513 1.872297 8.084096 4.357710 35 H 5.084577 6.085066 3.317757 10.924823 6.119009 36 H 6.860867 8.893847 3.348999 7.721971 8.170742 37 H 6.821963 9.040100 4.065630 5.637576 8.037763 38 H 7.993564 10.234049 5.827943 3.490140 9.040219 39 H 6.582512 8.608710 4.881305 3.490846 7.423687 40 H 5.112699 7.164571 2.511842 5.648228 6.183103 41 H 4.073031 4.329338 4.902443 10.586960 4.388356 42 H 6.988558 5.960079 8.262252 14.807728 6.902644 43 H 6.628268 5.917517 7.425623 14.614040 6.839555 44 H 3.262507 3.967517 4.052629 10.891472 4.124896 45 H 2.527119 4.201031 2.745641 9.134385 3.762430 46 H 5.591408 6.852919 2.959141 9.580065 6.575965 47 H 6.618002 7.836897 3.472566 10.541069 7.685224 48 H 6.029481 6.810150 4.157543 11.270871 6.880586 11 12 13 14 15 11 C 0.000000 12 C 2.515758 0.000000 13 C 3.324431 1.554232 0.000000 14 C 4.741583 2.544968 1.562850 0.000000 15 C 5.810925 3.913842 2.553584 1.533038 0.000000 16 C 5.414011 2.953382 2.505858 1.501907 2.481002 17 C 7.163378 4.733163 4.781539 3.914758 4.691686 18 C 6.619886 4.331986 4.226665 3.661935 4.345125 19 C 10.281339 8.883534 8.850731 8.888925 9.227828 20 C 7.321429 5.299559 5.225616 4.916064 5.463531 21 C 8.294821 6.322767 6.461696 6.129439 6.763703 22 C 9.166242 7.398900 7.522465 7.323697 7.871898 23 C 9.169816 7.597965 7.555126 7.514545 7.902699 24 C 8.299225 6.773435 6.533369 6.569656 6.830806 25 C 7.332998 5.583441 5.284821 5.209896 5.523174 26 C 3.186842 2.502869 1.520247 2.534653 3.001306 27 C 3.557410 3.558901 2.529416 3.631591 3.687825 28 C 4.185477 4.691774 3.804316 4.783971 4.697278 29 C 4.494199 5.048958 4.347053 5.135470 5.137775 30 C 4.200485 4.366806 3.844432 4.425504 4.666004 31 C 3.551694 3.092148 2.557111 3.118606 3.625017 32 H 3.131202 4.453955 5.157807 6.596074 7.553016 33 H 1.080660 2.847607 3.526056 4.800977 5.820746 34 H 4.364361 2.663402 1.921343 2.472396 3.049265 35 H 4.862864 2.745116 2.170107 1.093048 2.158236 36 H 8.081927 5.686573 5.840404 4.953355 5.697458 37 H 8.533494 6.467337 6.752811 6.298794 7.052462 38 H 9.997173 8.253201 8.482167 8.257600 8.857762 39 H 8.556570 7.243515 6.881193 7.045293 7.164232 40 H 6.800315 5.118879 4.579839 4.582486 4.735535 41 H 3.863589 3.802680 2.722942 3.874996 3.837883 42 H 5.318278 6.094126 5.431375 6.189209 6.109057 43 H 4.863889 5.049504 4.694540 5.099334 5.379415 44 H 2.727962 1.090500 2.193534 2.811156 4.225892 45 H 3.309936 1.091113 2.181680 2.753324 4.188303 46 H 5.987970 4.210808 2.772241 2.166482 1.092405 47 H 6.772718 4.711596 3.507595 2.172320 1.092935 48 H 5.768844 4.233778 2.816035 2.172109 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431965 0.000000 18 C 2.227407 1.371537 0.000000 19 C 7.726425 6.610042 5.692745 0.000000 20 C 3.590459 2.535585 1.466767 4.226081 0.000000 21 C 4.716801 3.032271 2.500730 3.716793 1.403206 22 C 5.971805 4.410192 3.771745 2.451251 2.424099 23 C 6.314498 5.205538 4.263819 1.428935 2.797146 24 C 5.532295 4.942694 3.760009 2.451198 2.424705 25 C 4.148714 3.760253 2.481914 3.717151 1.402994 26 C 3.850590 6.217568 5.715688 10.202237 6.705191 27 C 4.868807 7.214449 6.516018 10.419369 7.308606 28 C 6.129067 8.515654 7.875291 11.751485 8.693187 29 C 6.577017 8.977076 8.523964 12.809572 9.495006 30 C 5.864661 8.201909 7.933785 12.641820 9.044860 31 C 4.513956 6.830260 6.574584 11.406545 7.713111 32 H 6.759156 7.927597 7.031948 8.802043 7.106438 33 H 5.676862 7.564660 7.156628 11.193534 8.008986 34 H 2.413094 4.132039 3.108737 7.020925 3.706671 35 H 2.121075 4.272618 4.332308 9.781118 5.694205 36 H 3.491469 1.081057 2.215500 6.611437 2.942193 37 H 4.824165 2.747139 2.727895 4.584448 2.163192 38 H 6.862249 5.077757 4.648240 2.673104 3.409004 39 H 6.175409 5.882165 4.631251 2.673425 3.409753 40 H 3.767209 4.026618 2.681386 4.593331 2.153010 41 H 4.889263 7.110421 6.236398 9.647193 6.839901 42 H 7.644782 10.048563 9.603911 13.824723 10.567616 43 H 6.509902 8.765666 8.638955 13.542215 9.826027 44 H 3.359365 5.080456 4.953324 9.799886 6.063501 45 H 2.559428 3.873232 3.486557 8.044820 4.415832 46 H 2.756342 4.797693 4.168732 8.517786 5.050121 47 H 2.702718 4.532209 4.420550 9.432456 5.596386 48 H 3.435164 5.726716 5.396802 10.189202 6.502718 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.411227 1.403070 0.000000 24 C 2.793562 2.431400 1.402169 0.000000 25 C 2.418784 2.793077 2.410861 1.386602 0.000000 26 C 7.967630 8.999386 8.949325 7.849964 6.650140 27 C 8.626709 9.520414 9.268840 8.058066 6.989807 28 C 10.013020 10.904745 10.627757 9.396181 8.354981 29 C 10.779851 11.772714 11.622443 10.444647 9.320056 30 C 10.267034 11.363247 11.376963 10.291845 9.074160 31 C 8.911466 10.034313 10.110828 9.077076 7.824485 32 H 7.864852 8.297082 8.021928 7.273075 6.785294 33 H 9.012282 9.970257 10.030704 9.140825 8.092183 34 H 5.029597 5.920337 5.768060 4.661713 3.471530 35 H 6.797785 8.063958 8.383651 7.524650 6.151507 36 H 2.940310 4.261638 5.278678 5.290072 4.290187 37 H 1.085439 2.135562 3.391019 3.878767 3.406611 38 H 2.149510 1.085111 2.159835 3.413335 3.878147 39 H 3.878777 3.413611 2.159125 1.085235 2.150532 40 H 3.400243 3.877735 3.395908 2.144966 1.084697 41 H 8.174068 8.951441 8.568150 7.306324 6.341787 42 H 11.858422 12.838831 12.659063 11.461447 10.360392 43 H 11.002822 12.151913 12.248441 11.208372 9.957113 44 H 7.008332 8.163785 8.485071 7.727471 6.498835 45 H 5.333760 6.431401 6.740171 6.043264 4.862809 46 H 6.414790 7.393688 7.255529 6.088909 4.861540 47 H 6.810983 7.960231 8.091840 7.109291 5.797413 48 H 7.818055 8.910424 8.888835 7.764322 6.488134 26 27 28 29 30 26 C 0.000000 27 C 1.394756 0.000000 28 C 2.409118 1.387512 0.000000 29 C 2.827354 2.431613 1.387771 0.000000 30 C 2.445077 2.789213 2.385349 1.391885 0.000000 31 C 1.396682 2.382776 2.726778 2.397703 1.386483 32 H 5.507743 5.413174 6.188698 6.973766 7.047899 33 H 3.028608 3.507937 3.875485 3.858278 3.416424 34 H 3.192610 3.612354 4.998981 5.878817 5.632115 35 H 2.761649 4.047789 5.008757 5.061892 4.101587 36 H 7.272029 8.290145 9.587085 10.019082 9.199628 37 H 8.271561 9.072697 10.446083 11.098815 10.461031 38 H 9.974780 10.539235 11.924552 12.763793 12.310027 39 H 8.076185 8.097924 9.380122 10.521062 10.511068 40 H 5.841384 6.068560 7.411530 8.423137 8.266068 41 H 2.147187 1.082981 2.149476 3.407624 3.872106 42 H 3.911810 3.408536 2.150167 1.084656 2.165348 43 H 3.413266 3.873601 3.383515 2.165444 1.084907 44 H 2.739502 3.977748 4.908187 4.960562 4.031067 45 H 3.453198 4.465191 5.684099 6.108740 5.413877 46 H 3.329778 3.685006 4.785529 5.490731 5.257384 47 H 4.009174 4.748672 5.679228 6.002123 5.433396 48 H 2.665144 3.207403 3.966561 4.283153 3.885745 31 32 33 34 35 31 C 0.000000 32 H 6.364018 0.000000 33 H 2.965407 4.162802 0.000000 34 H 4.428318 4.985717 4.935702 0.000000 35 H 2.821906 7.100055 4.713446 3.478550 0.000000 36 H 7.829496 8.732808 8.489082 5.171916 5.219576 37 H 9.081583 8.324140 9.185682 5.558135 6.815035 38 H 10.966308 9.045213 10.806059 6.942415 8.936553 39 H 9.375134 7.327255 9.422636 4.962336 8.060943 40 H 7.074721 6.439129 7.517461 2.704509 5.604580 41 H 3.371230 5.058689 4.093179 3.176179 4.531173 42 H 3.392050 7.730974 4.620438 6.934226 6.071056 43 H 2.137752 7.852216 3.939982 6.552817 4.572415 44 H 2.797420 5.163118 2.684550 3.641779 2.564938 45 H 4.096442 4.613338 3.793195 2.552665 3.055818 46 H 4.259902 7.310557 6.157785 2.615770 3.063778 47 H 4.433364 8.530218 6.745417 3.862608 2.517497 48 H 3.079657 7.765596 5.620925 3.717642 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.325645 0.000000 38 H 4.727262 2.462623 0.000000 39 H 6.303759 4.963949 4.307899 0.000000 40 H 4.756879 4.302270 4.962822 2.477780 0.000000 41 H 8.185641 8.731386 9.991281 7.244385 5.378712 42 H 11.087180 12.183340 13.834392 11.495637 9.443827 43 H 9.714928 11.113607 13.067985 11.479364 9.189084 44 H 5.966504 7.010238 8.964382 8.254530 6.076104 45 H 4.772113 5.426999 7.243089 6.628550 4.576847 46 H 5.813875 6.860996 8.424878 6.308267 3.967159 47 H 5.432165 7.011923 8.900460 7.514416 5.115832 48 H 6.731900 8.111567 9.907454 8.017944 5.634411 41 42 43 44 45 41 H 0.000000 42 H 4.293592 0.000000 43 H 4.956565 2.523333 0.000000 44 H 4.465718 5.957204 4.509932 0.000000 45 H 4.539695 7.164391 6.067720 1.773163 0.000000 46 H 3.523332 6.454598 6.092448 4.758716 4.400499 47 H 4.916659 6.925305 6.014287 4.911510 4.845027 48 H 3.562896 5.187966 4.585999 4.420396 4.745872 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774221 1.773335 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326915 0.0737452 0.0661732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8211713165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7667659346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000809 0.000206 -0.000033 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 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358850 A.U. after 7 cycles NFock= 7 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 -0.000011034 0.000007381 0.000008198 2 9 0.000006517 0.000002767 -0.000007284 3 9 0.000004569 0.000002925 -0.000000570 4 8 -0.000020572 -0.000012678 0.000013937 5 7 -0.000032885 0.000035090 0.000006164 6 7 0.000017512 0.000005210 -0.000014699 7 7 0.000002693 0.000000632 0.000000189 8 7 -0.000013759 0.000015152 -0.000013093 9 7 -0.000016866 -0.000024037 0.000002446 10 6 0.000007580 -0.000006021 0.000026194 11 6 0.000002348 -0.000014273 -0.000000449 12 6 -0.000000754 -0.000027793 -0.000011670 13 6 -0.000001068 0.000019882 -0.000017393 14 6 -0.000020824 -0.000023387 0.000001944 15 6 0.000020236 0.000012025 0.000009455 16 6 0.000060450 -0.000018808 -0.000012755 17 6 -0.000006784 -0.000000295 -0.000012182 18 6 0.000006374 -0.000004202 0.000005763 19 6 0.000037728 0.000050265 0.000001299 20 6 0.000000516 0.000001384 0.000001243 21 6 0.000000286 -0.000000890 -0.000017330 22 6 0.000011293 -0.000009533 -0.000004103 23 6 -0.000024933 -0.000017061 0.000004594 24 6 0.000001760 -0.000004140 0.000006458 25 6 -0.000005894 0.000011039 0.000007808 26 6 -0.000006801 -0.000006022 0.000006882 27 6 0.000003117 0.000006452 -0.000003308 28 6 -0.000002116 -0.000002912 0.000015561 29 6 -0.000000537 0.000003515 0.000000395 30 6 0.000005239 0.000001993 -0.000009566 31 6 -0.000009223 -0.000010372 0.000016728 32 1 -0.000000215 0.000006804 0.000001193 33 1 -0.000008330 0.000004122 0.000004488 34 1 0.000002884 0.000002535 -0.000007505 35 1 0.000000861 -0.000002417 0.000000158 36 1 -0.000000027 -0.000002874 -0.000001696 37 1 -0.000001723 -0.000003491 -0.000000344 38 1 -0.000000101 -0.000001872 -0.000002626 39 1 -0.000002075 0.000002096 0.000003411 40 1 -0.000001945 0.000002472 -0.000001038 41 1 0.000003293 0.000000539 -0.000002384 42 1 0.000000798 0.000001750 0.000000786 43 1 0.000001389 -0.000000902 -0.000001512 44 1 -0.000006641 0.000002244 -0.000005606 45 1 0.000001259 0.000000173 0.000003956 46 1 -0.000002114 -0.000001567 -0.000002315 47 1 -0.000003592 -0.000005619 -0.000001722 48 1 0.000002108 0.000002722 0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060450 RMS 0.000012209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054303 RMS 0.000007522 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= -1.08D-07 DEPred=-1.40D-07 R= 7.71D-01 Trust test= 7.71D-01 RLast= 4.68D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00184 0.00301 0.00355 0.00798 0.00958 Eigenvalues --- 0.01110 0.01162 0.01315 0.01631 0.01638 Eigenvalues --- 0.01802 0.01882 0.02039 0.02057 0.02075 Eigenvalues --- 0.02125 0.02137 0.02166 0.02170 0.02173 Eigenvalues --- 0.02179 0.02198 0.02201 0.02204 0.02217 Eigenvalues --- 0.02226 0.02232 0.02244 0.02246 0.02272 Eigenvalues --- 0.02371 0.02453 0.02495 0.02538 0.02874 Eigenvalues --- 0.03305 0.04525 0.04712 0.04902 0.05117 Eigenvalues --- 0.05410 0.05577 0.05631 0.05723 0.05999 Eigenvalues --- 0.06846 0.08402 0.08514 0.09414 0.12474 Eigenvalues --- 0.14896 0.15704 0.15977 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16018 0.16026 0.16126 0.16353 0.16637 Eigenvalues --- 0.18837 0.19418 0.20801 0.22027 0.22420 Eigenvalues --- 0.22449 0.22903 0.23225 0.23533 0.23721 Eigenvalues --- 0.24307 0.24423 0.24698 0.24967 0.24975 Eigenvalues --- 0.25004 0.25076 0.25281 0.25867 0.26124 Eigenvalues --- 0.26633 0.28217 0.29137 0.30065 0.30557 Eigenvalues --- 0.31226 0.33118 0.33932 0.34435 0.34494 Eigenvalues --- 0.34538 0.34611 0.34833 0.35030 0.35277 Eigenvalues --- 0.35359 0.35386 0.35405 0.35430 0.35446 Eigenvalues --- 0.35638 0.35884 0.35919 0.36087 0.36461 Eigenvalues --- 0.39258 0.41062 0.41523 0.41855 0.42332 Eigenvalues --- 0.42992 0.43562 0.44532 0.45372 0.46308 Eigenvalues --- 0.46561 0.46792 0.46930 0.47147 0.47356 Eigenvalues --- 0.47813 0.47840 0.49274 0.49798 0.52292 Eigenvalues --- 0.52768 0.53800 0.54208 0.56195 0.59829 Eigenvalues --- 0.64149 0.65967 1.25864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.73639542D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05482 0.26298 -0.19877 -0.08779 -0.13500 RFO-DIIS coefs: 0.04678 0.05297 -0.00499 0.00177 0.00724 Iteration 1 RMS(Cart)= 0.00035962 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 3.27917 0.00001 0.00007 -0.00002 0.00006 3.27923 R2 3.24083 -0.00001 -0.00004 0.00002 -0.00001 3.24082 R3 2.56187 -0.00001 -0.00001 0.00001 -0.00000 2.56187 R4 2.54422 0.00000 -0.00002 -0.00001 -0.00003 2.54420 R5 2.65512 -0.00001 0.00003 -0.00008 -0.00004 2.65507 R6 1.84974 -0.00001 -0.00006 0.00001 -0.00005 1.84969 R7 2.54946 0.00002 -0.00004 0.00005 0.00001 2.54947 R8 2.54123 -0.00001 0.00005 -0.00004 0.00001 2.54124 R9 2.72573 0.00002 0.00008 -0.00006 0.00002 2.72576 R10 2.49748 -0.00001 -0.00001 -0.00000 -0.00002 2.49747 R11 2.56653 0.00001 0.00005 -0.00002 0.00003 2.56656 R12 2.49826 0.00001 -0.00003 0.00003 0.00000 2.49826 R13 2.46480 -0.00002 0.00002 -0.00003 -0.00001 2.46479 R14 2.60055 0.00000 -0.00000 0.00001 0.00001 2.60056 R15 2.19840 -0.00000 0.00004 -0.00002 0.00001 2.19842 R16 2.04404 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 2.06075 0.00001 -0.00005 0.00005 -0.00000 2.06074 R20 2.06190 0.00000 -0.00005 0.00004 -0.00001 2.06190 R21 2.95336 -0.00002 0.00022 -0.00015 0.00007 2.95343 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 2.83819 -0.00002 0.00001 -0.00004 -0.00003 2.83816 R25 2.06556 -0.00000 -0.00007 0.00005 -0.00002 2.06554 R26 2.06435 -0.00000 0.00000 -0.00001 -0.00001 2.06433 R27 2.06535 0.00001 -0.00004 0.00005 0.00001 2.06536 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 2.77179 -0.00000 0.00002 -0.00000 0.00002 2.77181 R32 2.70030 0.00001 -0.00008 0.00007 -0.00002 2.70028 R33 2.65167 -0.00001 0.00008 -0.00008 -0.00000 2.65167 R34 2.65127 -0.00001 0.00011 -0.00010 0.00001 2.65128 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 2.65142 -0.00001 0.00010 -0.00010 -0.00001 2.65141 R38 2.05056 -0.00000 0.00000 -0.00001 -0.00001 2.05055 R39 2.64972 -0.00001 0.00006 -0.00006 -0.00000 2.64971 R40 2.62030 0.00001 -0.00003 0.00004 0.00001 2.62031 R41 2.05080 -0.00000 0.00001 -0.00002 -0.00001 2.05079 R42 2.04978 0.00000 -0.00001 -0.00000 -0.00001 2.04978 R43 2.63571 0.00000 0.00003 -0.00002 0.00001 2.63572 R44 2.63935 -0.00000 -0.00002 -0.00001 -0.00003 2.63932 R45 2.62202 -0.00001 0.00002 -0.00003 -0.00002 2.62200 R46 2.04654 0.00000 0.00001 -0.00000 0.00001 2.04655 R47 2.62251 -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 2.62007 0.00001 0.00001 0.00001 0.00002 2.62010 R51 2.05018 -0.00000 -0.00001 0.00000 -0.00001 2.05017 A1 1.56444 -0.00001 -0.00001 -0.00000 -0.00001 1.56443 A2 1.85049 0.00000 0.00009 -0.00006 0.00003 1.85052 A3 1.91563 -0.00001 0.00006 -0.00009 -0.00003 1.91560 A4 2.11244 -0.00000 -0.00013 0.00006 -0.00006 2.11238 A5 2.25108 0.00002 0.00006 0.00001 0.00007 2.25115 A6 1.78636 0.00002 -0.00010 0.00014 0.00004 1.78640 A7 1.78447 0.00001 -0.00009 0.00010 0.00001 1.78449 A8 1.96124 -0.00000 -0.00009 0.00009 0.00000 1.96124 A9 2.01072 -0.00001 0.00012 -0.00015 -0.00003 2.01069 A10 2.12139 0.00001 -0.00008 0.00011 0.00003 2.12143 A11 2.15104 0.00000 -0.00004 0.00004 0.00000 2.15104 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 1.90274 -0.00000 0.00013 -0.00010 0.00003 1.90277 A17 1.86642 -0.00001 0.00003 -0.00005 -0.00002 1.86640 A18 1.93478 -0.00001 0.00002 -0.00006 -0.00004 1.93474 A19 1.91784 -0.00001 -0.00000 0.00006 0.00005 1.91789 A20 1.89780 0.00000 -0.00016 0.00012 -0.00004 1.89777 A21 1.91670 0.00001 0.00000 0.00004 0.00005 1.91675 A22 1.93042 -0.00002 -0.00005 -0.00005 -0.00010 1.93033 A23 1.87347 0.00000 -0.00001 0.00001 0.00000 1.87347 A24 1.91050 -0.00000 0.00006 -0.00004 0.00002 1.91052 A25 1.90220 -0.00000 -0.00006 0.00001 -0.00005 1.90215 A26 1.93009 0.00001 0.00005 0.00003 0.00008 1.93017 A27 1.93974 0.00000 -0.00007 0.00002 -0.00005 1.93970 A28 1.91431 -0.00003 -0.00019 0.00005 -0.00015 1.91416 A29 1.88999 0.00001 0.00021 -0.00015 0.00005 1.89004 A30 1.91396 0.00002 0.00023 -0.00007 0.00016 1.91412 A31 1.90934 -0.00001 -0.00008 0.00008 -0.00000 1.90933 A32 1.89582 0.00001 -0.00010 0.00009 -0.00001 1.89581 A33 1.92130 0.00001 0.00012 -0.00002 0.00010 1.92140 A34 1.92882 0.00000 -0.00010 0.00007 -0.00004 1.92878 A35 1.92834 -0.00001 -0.00003 -0.00005 -0.00008 1.92827 A36 1.89766 -0.00000 0.00001 -0.00000 0.00001 1.89767 A37 1.89449 0.00000 0.00003 -0.00001 0.00002 1.89451 A38 1.89243 0.00000 -0.00003 0.00002 -0.00001 1.89242 A39 1.98202 0.00001 0.00004 -0.00004 -0.00000 1.98202 A40 2.15593 -0.00002 -0.00006 -0.00007 -0.00013 2.15580 A41 2.14523 0.00001 0.00002 0.00011 0.00013 2.14536 A42 1.92647 0.00000 -0.00002 0.00004 0.00002 1.92649 A43 2.10821 -0.00000 0.00001 -0.00000 0.00001 2.10821 A44 2.24820 -0.00000 0.00002 -0.00004 -0.00002 2.24818 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 2.11559 0.00001 0.00000 0.00003 0.00003 2.11562 A49 2.08942 -0.00000 -0.00006 0.00005 -0.00001 2.08941 A50 2.07818 -0.00000 0.00005 -0.00007 -0.00002 2.07816 A51 2.10694 0.00000 -0.00003 0.00004 0.00001 2.10695 A52 2.09786 -0.00000 0.00006 -0.00006 0.00000 2.09787 A53 2.07822 -0.00000 -0.00002 0.00001 -0.00001 2.07820 A54 2.08859 0.00000 -0.00005 0.00005 -0.00000 2.08859 A55 2.10154 -0.00000 -0.00005 0.00005 -0.00000 2.10154 A56 2.09300 -0.00000 0.00011 -0.00010 0.00000 2.09301 A57 2.09246 0.00000 -0.00005 0.00005 -0.00000 2.09246 A58 2.09348 0.00000 -0.00007 0.00007 -0.00000 2.09348 A59 2.09724 -0.00001 0.00012 -0.00011 0.00001 2.09724 A60 2.08825 0.00000 -0.00009 0.00007 -0.00001 2.08823 A61 2.09300 -0.00000 0.00010 -0.00009 0.00001 2.09301 A62 2.10193 0.00000 -0.00002 0.00002 0.00001 2.10194 A63 2.10713 0.00000 0.00000 0.00002 0.00002 2.10715 A64 2.08255 -0.00001 0.00002 -0.00006 -0.00004 2.08251 A65 2.09348 0.00000 -0.00002 0.00004 0.00002 2.09350 A66 2.10014 -0.00001 0.00003 -0.00003 -0.00000 2.10014 A67 2.13670 0.00001 0.00002 -0.00002 -0.00000 2.13670 A68 2.04572 0.00000 -0.00005 0.00004 -0.00000 2.04572 A69 2.09382 0.00000 0.00004 -0.00002 0.00002 2.09384 A70 2.08742 0.00000 -0.00000 0.00001 0.00001 2.08744 A71 2.10193 -0.00000 -0.00004 0.00001 -0.00003 2.10190 A72 2.07050 -0.00000 0.00001 0.00001 0.00001 2.07051 A73 2.07698 -0.00000 0.00005 -0.00003 0.00002 2.07699 A74 2.13571 0.00000 -0.00006 0.00002 -0.00003 2.13567 A75 2.06329 -0.00000 0.00004 -0.00002 0.00002 2.06331 A76 2.10038 0.00000 -0.00002 0.00000 -0.00002 2.10036 A77 2.11951 -0.00000 -0.00002 0.00001 -0.00000 2.11951 A78 2.08231 0.00000 -0.00003 0.00002 -0.00001 2.08230 A79 2.11932 -0.00000 -0.00001 0.00000 -0.00000 2.11932 A80 2.08155 0.00000 0.00003 -0.00002 0.00002 2.08157 A81 2.08324 0.00001 -0.00002 0.00002 0.00000 2.08325 A82 2.05437 -0.00000 -0.00004 0.00003 -0.00001 2.05436 A83 2.14552 -0.00000 0.00005 -0.00005 0.00000 2.14552 A84 3.14166 -0.00001 -0.00002 -0.00012 -0.00013 3.14152 A85 3.14127 0.00005 0.00008 0.00123 0.00130 3.14258 D1 0.00083 -0.00001 0.00000 -0.00016 -0.00016 0.00068 D2 3.14047 0.00000 0.00025 -0.00022 0.00003 3.14051 D3 0.00740 0.00000 -0.00002 0.00016 0.00014 0.00755 D4 -3.10976 0.00000 0.00005 0.00002 0.00006 -3.10970 D5 1.28371 -0.00000 0.00009 -0.00033 -0.00025 1.28346 D6 -0.82680 0.00001 0.00004 -0.00028 -0.00024 -0.82704 D7 -2.93388 -0.00000 0.00001 -0.00028 -0.00027 -2.93415 D8 0.00836 0.00000 0.00005 0.00001 0.00006 0.00842 D9 3.06172 0.00000 0.00002 -0.00017 -0.00015 3.06157 D10 -0.00994 -0.00000 -0.00004 -0.00002 -0.00005 -0.00999 D11 3.13962 0.00000 0.00010 -0.00005 0.00004 3.13967 D12 -3.05425 0.00000 0.00001 0.00018 0.00019 -3.05407 D13 0.09530 0.00001 0.00015 0.00014 0.00028 0.09559 D14 -1.55528 0.00001 0.00041 -0.00010 0.00031 -1.55497 D15 2.58843 0.00000 0.00031 0.00002 0.00034 2.58877 D16 0.53948 0.00001 0.00041 -0.00004 0.00037 0.53985 D17 1.47944 0.00000 0.00037 -0.00032 0.00005 1.47949 D18 -0.66004 -0.00000 0.00027 -0.00020 0.00008 -0.65997 D19 -2.70899 0.00000 0.00037 -0.00026 0.00011 -2.70888 D20 -0.00440 -0.00000 -0.00004 -0.00000 -0.00005 -0.00444 D21 3.12929 -0.00000 0.00002 -0.00004 -0.00002 3.12927 D22 -0.00127 0.00000 0.00002 -0.00001 0.00001 -0.00126 D23 -3.13481 0.00000 -0.00004 0.00003 -0.00001 -3.13482 D24 0.00663 0.00000 0.00001 0.00002 0.00002 0.00666 D25 3.13988 -0.00000 -0.00013 0.00005 -0.00008 3.13980 D26 -0.00891 0.00000 0.00001 0.00011 0.00013 -0.00878 D27 3.13463 -0.00000 -0.00023 0.00017 -0.00006 3.13456 D28 0.01498 -0.00000 -0.00003 0.00002 -0.00001 0.01497 D29 -3.13812 -0.00000 -0.00002 -0.00000 -0.00002 -3.13813 D30 0.94439 0.00000 -0.00011 0.00008 -0.00004 0.94435 D31 3.06686 -0.00002 -0.00013 0.00001 -0.00012 3.06675 D32 -1.10337 -0.00000 -0.00007 0.00003 -0.00004 -1.10341 D33 3.06530 0.00001 0.00005 -0.00007 -0.00002 3.06528 D34 -1.09540 -0.00001 0.00004 -0.00014 -0.00010 -1.09551 D35 1.01755 0.00000 0.00009 -0.00012 -0.00003 1.01752 D36 -1.11967 0.00001 -0.00013 0.00008 -0.00006 -1.11972 D37 1.00281 -0.00001 -0.00015 0.00001 -0.00014 1.00267 D38 3.11576 0.00000 -0.00009 0.00003 -0.00006 3.11570 D39 -1.04037 -0.00000 0.00008 0.00001 0.00010 -1.04027 D40 1.07896 0.00000 0.00020 -0.00004 0.00016 1.07913 D41 -3.13800 -0.00000 0.00009 0.00000 0.00010 -3.13790 D42 3.12863 0.00000 0.00007 0.00002 0.00009 3.12872 D43 -1.03523 0.00001 0.00019 -0.00003 0.00016 -1.03507 D44 1.03100 0.00000 0.00008 0.00001 0.00009 1.03109 D45 1.03266 -0.00000 0.00008 0.00001 0.00009 1.03275 D46 -3.13120 0.00000 0.00020 -0.00004 0.00015 -3.13104 D47 -1.06497 -0.00000 0.00009 0.00000 0.00009 -1.06488 D48 -0.03425 -0.00001 0.00002 -0.00022 -0.00020 -0.03446 D49 -3.13696 -0.00001 -0.00006 -0.00003 -0.00008 -3.13704 D50 2.04071 0.00000 -0.00002 -0.00016 -0.00017 2.04054 D51 -1.06200 0.00000 -0.00009 0.00004 -0.00005 -1.06205 D52 -2.14154 0.00000 0.00005 -0.00018 -0.00013 -2.14167 D53 1.03894 0.00001 -0.00002 0.00002 -0.00001 1.03893 D54 1.00570 -0.00001 0.00030 -0.00002 0.00028 1.00598 D55 3.10216 -0.00001 0.00032 0.00001 0.00033 3.10250 D56 -1.08653 -0.00001 0.00020 0.00004 0.00025 -1.08628 D57 -1.11383 0.00001 0.00043 -0.00003 0.00039 -1.11344 D58 0.98263 0.00001 0.00045 -0.00001 0.00044 0.98308 D59 3.07713 0.00001 0.00033 0.00003 0.00036 3.07749 D60 3.09183 -0.00000 0.00046 -0.00015 0.00032 3.09214 D61 -1.09489 0.00000 0.00049 -0.00012 0.00037 -1.09453 D62 0.99960 -0.00000 0.00036 -0.00008 0.00028 0.99988 D63 2.33879 -0.00000 -0.00023 -0.00018 -0.00041 2.33838 D64 -0.80493 0.00000 0.00004 -0.00024 -0.00020 -0.80513 D65 -1.80964 -0.00000 -0.00029 -0.00018 -0.00046 -1.81011 D66 1.32982 0.00000 -0.00002 -0.00024 -0.00026 1.32956 D67 0.27619 0.00000 -0.00031 -0.00007 -0.00038 0.27581 D68 -2.86754 0.00001 -0.00004 -0.00013 -0.00017 -2.86771 D69 -0.01404 -0.00000 0.00003 -0.00014 -0.00011 -0.01415 D70 3.14003 -0.00000 0.00002 -0.00012 -0.00010 3.13993 D71 3.10062 0.00000 -0.00004 0.00002 -0.00002 3.10060 D72 -0.02850 0.00000 -0.00006 0.00004 -0.00001 -0.02851 D73 2.85334 0.00001 0.00026 0.00022 0.00047 2.85382 D74 -0.28610 0.00001 0.00030 0.00015 0.00045 -0.28565 D75 -0.30133 0.00001 0.00027 0.00019 0.00047 -0.30086 D76 2.84241 0.00001 0.00032 0.00013 0.00045 2.84286 D77 3.13293 0.00000 0.00000 0.00001 0.00002 3.13294 D78 -0.02842 0.00000 0.00009 -0.00005 0.00004 -0.02838 D79 -0.01080 0.00000 -0.00004 0.00007 0.00003 -0.01077 D80 3.11104 0.00000 0.00005 0.00002 0.00006 3.11110 D81 -3.13633 0.00000 -0.00002 0.00002 -0.00000 -3.13634 D82 -0.00357 -0.00000 0.00000 -0.00001 -0.00001 -0.00358 D83 0.00736 -0.00000 0.00002 -0.00004 -0.00002 0.00734 D84 3.14012 -0.00000 0.00004 -0.00007 -0.00003 3.14009 D85 0.00689 0.00000 0.00003 -0.00004 -0.00001 0.00689 D86 3.13845 -0.00000 0.00005 -0.00007 -0.00002 3.13844 D87 -3.11516 0.00000 -0.00005 0.00002 -0.00003 -3.11520 D88 0.01640 -0.00000 -0.00003 -0.00001 -0.00004 0.01636 D89 3.13841 -0.00000 0.00001 -0.00007 -0.00006 3.13835 D90 0.00054 -0.00000 -0.00001 -0.00003 -0.00004 0.00050 D91 0.00680 -0.00000 -0.00001 -0.00004 -0.00005 0.00675 D92 -3.13107 -0.00000 -0.00003 0.00000 -0.00003 -3.13110 D93 3.14139 0.00000 -0.00003 0.00010 0.00007 3.14147 D94 0.00369 0.00000 -0.00001 0.00005 0.00004 0.00374 D95 -0.00393 0.00000 -0.00001 0.00006 0.00005 -0.00388 D96 3.14156 0.00000 0.00002 0.00001 0.00002 3.14158 D97 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13279 -0.00000 -0.00002 0.00000 -0.00002 -3.13281 D99 3.13760 0.00000 -0.00002 0.00003 0.00001 3.13760 D100 0.00489 0.00000 -0.00004 0.00005 0.00001 0.00490 D101 -3.10370 0.00000 0.00005 0.00008 0.00013 -3.10357 D102 0.03219 0.00000 0.00007 0.00006 0.00013 0.03233 D103 0.00099 0.00000 0.00012 -0.00011 0.00001 0.00101 D104 3.13688 0.00000 0.00015 -0.00013 0.00002 3.13690 D105 -0.02765 0.00000 0.00010 -0.00020 -0.00010 -0.02775 D106 3.10258 -0.00000 -0.00009 -0.00004 -0.00013 3.10245 D107 -3.13151 0.00000 0.00003 -0.00001 0.00002 -3.13149 D108 -0.00128 -0.00000 -0.00016 0.00015 -0.00001 -0.00129 D109 3.13926 -0.00000 -0.00004 0.00004 -0.00001 3.13925 D110 0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00003 D111 0.00341 -0.00000 -0.00007 0.00006 -0.00001 0.00340 D112 -3.13579 0.00000 -0.00005 0.00003 -0.00002 -3.13581 D113 -3.14006 0.00000 -0.00002 0.00003 0.00001 -3.14006 D114 0.00097 0.00000 0.00000 -0.00002 -0.00002 0.00095 D115 -0.00087 -0.00000 -0.00004 0.00006 0.00002 -0.00085 D116 3.14017 -0.00000 -0.00002 0.00001 -0.00001 3.14016 D117 0.00060 0.00000 0.00001 -0.00002 -0.00002 0.00058 D118 3.14115 -0.00000 -0.00002 -0.00001 -0.00003 3.14112 D119 -3.14043 0.00000 -0.00002 0.00003 0.00001 -3.14042 D120 0.00012 -0.00000 -0.00004 0.00004 -0.00001 0.00012 D121 3.13089 -0.00000 -0.00009 0.00007 -0.00002 3.13087 D122 0.00048 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 0.001790 0.000006 NO RMS Displacement 0.000360 0.000004 NO Predicted change in Energy=-7.895308D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995342 7.984062 6.706074 2 9 0 -2.014504 10.796581 2.824459 3 9 0 2.463385 9.476896 0.053942 4 8 0 1.049459 8.394355 4.507126 5 7 0 1.083071 11.160004 5.095471 6 7 0 2.108532 10.875820 5.924812 7 7 0 2.700868 12.490118 4.454049 8 7 0 -0.529256 7.361418 6.476581 9 7 0 3.814398 4.263637 11.912927 10 6 0 3.050949 11.700261 5.501990 11 6 0 1.454193 12.114903 4.224362 12 6 0 -0.144403 10.404074 5.144623 13 6 0 -0.083953 9.167657 4.204779 14 6 0 -1.387425 8.321809 4.372457 15 6 0 -1.376102 7.099549 3.447215 16 6 0 -1.519502 7.874080 5.799962 17 6 0 -2.201388 7.296464 8.061786 18 6 0 -0.888093 7.035630 7.764567 19 6 0 3.015818 4.736329 11.211343 20 6 0 0.111794 6.450586 8.664230 21 6 0 -0.089455 6.418291 10.052553 22 6 0 0.857579 5.853799 10.892226 23 6 0 2.034370 5.315943 10.349577 24 6 0 2.251343 5.349980 8.964716 25 6 0 1.294732 5.913779 8.134231 26 6 0 0.062828 9.644666 2.768814 27 6 0 1.203568 9.323817 2.033196 28 6 0 1.350320 9.800883 0.738576 29 6 0 0.393735 10.600007 0.128419 30 6 0 -0.749734 10.926466 0.851752 31 6 0 -0.894193 10.448293 2.145140 32 1 0 4.024096 11.736554 5.972798 33 1 0 0.793057 12.501351 3.461877 34 1 0 0.850610 7.942332 5.352237 35 1 0 -2.242350 8.956384 4.125166 36 1 0 -2.739559 7.103968 8.979391 37 1 0 -0.984887 6.853731 10.484712 38 1 0 0.698130 5.834143 11.965374 39 1 0 3.162973 4.932826 8.549217 40 1 0 1.453843 5.935354 7.061487 41 1 0 1.972645 8.706517 2.480767 42 1 0 0.542816 10.956046 -0.885237 43 1 0 -1.530330 11.547960 0.425802 44 1 0 -0.974945 11.056968 4.874224 45 1 0 -0.276281 10.078871 6.177758 46 1 0 -0.497766 6.482836 3.650995 47 1 0 -2.273133 6.494431 3.601105 48 1 0 -1.345867 7.412589 2.400330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892774 0.000000 3 F 8.733677 5.428519 0.000000 4 O 4.622135 4.241453 4.796032 0.000000 5 N 5.414251 3.858049 5.491369 2.827737 0.000000 6 N 5.917953 5.159252 6.045661 3.047809 1.349124 7 N 7.604142 5.268620 5.338244 4.416474 2.190408 8 N 2.553807 5.229177 7.394690 2.727280 4.351589 9 N 9.344809 12.619655 13.024547 8.919283 10.074608 10 C 7.198444 5.800398 5.913527 3.990580 2.080787 11 C 6.559048 3.966051 5.036859 3.753165 1.344765 12 C 4.052462 3.005744 5.794415 2.422949 1.442408 13 C 4.016661 2.878489 4.879960 1.405003 2.474819 14 C 2.853986 2.985636 5.900215 2.441681 3.831639 15 C 3.744925 3.803081 5.648693 2.946740 5.025095 16 C 1.735292 4.199959 7.172807 2.922615 4.250529 17 C 1.714967 6.302011 9.520502 4.940545 5.874832 18 C 2.541738 6.310168 8.754766 4.026309 5.293395 19 C 8.184086 11.505242 12.135310 7.886333 9.077610 20 C 3.979977 7.583649 9.424733 4.683905 5.988159 21 C 4.700505 8.667212 10.763098 5.996142 6.959262 22 C 6.075105 9.887811 11.540098 6.874646 7.861872 23 C 6.759585 10.151757 11.112951 6.676893 7.916038 24 C 6.290275 9.250171 9.822336 5.530177 7.077591 25 C 4.972971 7.936401 8.908009 4.401057 6.066444 26 C 5.254715 2.375986 3.627857 2.357636 2.958121 27 C 6.423518 3.626447 2.351174 2.647258 3.572623 28 C 7.602411 4.082200 1.346331 4.033708 4.571779 29 C 7.848220 3.620344 2.355924 4.946509 5.045829 30 C 6.926296 2.346931 3.614124 4.796920 4.628484 31 C 5.593691 1.355682 4.073089 3.684484 3.622232 32 H 7.993210 6.874611 6.524931 4.708180 3.122777 33 H 6.729241 3.345884 4.852973 4.245669 2.133530 34 H 4.077495 4.769200 5.746987 0.978815 3.236260 35 H 2.858932 2.264967 6.244177 3.361216 4.105589 36 H 2.451114 7.214172 10.600238 6.001909 6.793288 37 H 4.426927 8.676730 11.294801 6.499509 7.201691 38 H 6.776734 10.748976 12.580460 7.893262 8.701066 39 H 7.115621 9.693437 9.659590 5.726047 7.418362 40 H 4.911087 7.322114 7.916273 3.568609 5.594610 41 H 6.561711 4.514847 2.593027 2.248521 3.694268 42 H 8.887027 4.508565 2.599717 5.991371 6.008523 43 H 7.368137 2.559795 4.514127 5.766952 5.365275 44 H 4.108580 2.313011 6.128121 3.364890 2.072438 45 H 3.472843 3.844625 6.735671 2.717756 2.046469 46 H 4.221975 4.646724 5.538195 2.603991 5.144071 47 H 3.518724 4.379333 6.626618 3.933218 5.938418 48 H 4.646158 3.475394 4.927200 3.337670 5.216000 6 7 8 9 10 6 N 0.000000 7 N 2.262733 0.000000 8 N 4.428702 6.389672 0.000000 9 N 9.082316 11.160188 7.616918 0.000000 10 C 1.321602 1.358164 5.709051 9.848164 0.000000 11 C 2.203410 1.322021 5.621582 11.239527 2.086598 12 C 2.430423 3.595002 3.343648 9.959268 3.466711 13 C 3.268535 4.342362 2.936304 9.932880 4.233728 14 C 4.599401 5.839143 2.467010 10.019302 5.691129 15 C 5.704505 6.833274 3.156387 10.327244 6.707267 16 C 4.710484 6.397720 1.304309 8.879984 5.968038 17 C 5.996154 8.001370 2.305021 7.760091 7.316627 18 C 5.206872 7.320629 1.376158 6.856111 6.511074 19 C 8.152541 10.289871 6.471214 1.163353 9.005237 20 C 5.574412 7.804158 2.454866 5.389439 6.796873 21 C 6.460570 8.717582 3.724311 4.831521 7.646500 22 C 7.173617 9.428074 4.867664 3.509020 8.249039 23 C 7.106073 9.309686 5.075062 2.592279 8.080349 24 C 6.308433 8.457527 4.238919 3.509307 7.277081 25 C 5.492327 7.666106 2.858390 4.832208 6.595177 26 C 3.957394 4.230350 4.394465 11.253646 4.541430 27 C 4.286297 4.257687 5.157262 11.403111 4.592693 28 C 5.350459 4.781286 6.512180 12.712155 5.402766 29 C 6.051014 5.254185 7.186065 13.810328 6.094802 30 C 5.823073 5.227639 6.663098 13.695772 6.055466 31 C 4.846138 4.735459 5.331356 12.483207 5.329166 32 H 2.100608 2.150672 6.334717 9.548486 1.081662 33 H 3.230925 2.150413 6.103758 12.182310 3.146726 34 H 3.242770 4.991247 1.872336 8.084522 4.357286 35 H 5.084597 6.085297 3.317794 10.924984 6.119111 36 H 6.860124 8.893119 3.348996 7.721882 8.169958 37 H 6.821959 9.040052 4.065767 5.637510 8.037683 38 H 7.993506 10.233912 5.828027 3.490038 9.040046 39 H 6.581681 8.607938 4.881233 3.490948 7.422689 40 H 5.111639 7.163709 2.511664 5.648303 6.181984 41 H 4.072565 4.328948 4.902584 10.587582 4.387827 42 H 6.988180 5.959743 8.262388 14.808261 6.902264 43 H 6.628136 5.917556 7.425712 14.614428 6.839517 44 H 3.262573 3.967628 4.052564 10.891762 4.125014 45 H 2.527141 4.201036 2.745513 9.134701 3.762450 46 H 5.591184 6.852999 2.959195 9.580143 6.575795 47 H 6.617792 7.836866 3.472914 10.541388 7.685042 48 H 6.028998 6.809929 4.157559 11.270925 6.880147 11 12 13 14 15 11 C 0.000000 12 C 2.515815 0.000000 13 C 3.324536 1.554248 0.000000 14 C 4.741760 2.545029 1.562887 0.000000 15 C 5.811050 3.913842 2.553551 1.533011 0.000000 16 C 5.413868 2.953175 2.505745 1.501891 2.481105 17 C 7.162853 4.732681 4.781360 3.914718 4.691923 18 C 6.619545 4.331697 4.226615 3.661967 4.345316 19 C 10.281047 8.883435 8.850830 8.889014 9.227971 20 C 7.321131 5.299372 5.225658 4.916141 5.463720 21 C 8.294700 6.322758 6.461850 6.129567 6.763880 22 C 9.166122 7.398913 7.522639 7.323831 7.872066 23 C 9.169554 7.597873 7.555233 7.514644 7.902859 24 C 8.298831 6.773225 6.533397 6.569721 6.830971 25 C 7.332560 5.583155 5.284798 5.209944 5.523362 26 C 3.186940 2.502821 1.520223 2.534731 3.001394 27 C 3.557272 3.558786 2.529401 3.631723 3.688023 28 C 4.185234 4.691618 3.804297 4.784140 4.697585 29 C 4.494022 5.048790 4.347013 5.135619 5.138086 30 C 4.200497 4.366699 3.844406 4.425636 4.666267 31 C 3.551855 3.092093 2.557074 3.118678 3.625151 32 H 3.131226 4.453960 5.157634 6.595918 7.552650 33 H 1.080660 2.847637 3.526268 4.801274 5.821076 34 H 4.364260 2.663330 1.921325 2.472402 3.049203 35 H 4.863179 2.745265 2.170173 1.093039 2.158203 36 H 8.081295 5.686034 5.840203 4.953305 5.697719 37 H 8.533524 6.467449 6.753036 6.298964 7.052648 38 H 9.997142 8.253289 8.482382 8.257748 8.857919 39 H 8.556081 7.243241 6.881167 7.045328 7.164378 40 H 6.799714 5.118419 4.579671 4.582450 4.735705 41 H 3.863420 3.802594 2.722951 3.875121 3.838029 42 H 5.318041 6.093944 5.431338 6.189377 6.109415 43 H 4.863934 5.049409 4.694519 5.099466 5.379691 44 H 2.728051 1.090498 2.193517 2.811228 4.225925 45 H 3.309944 1.091109 2.181731 2.753365 4.188297 46 H 5.988245 4.210926 2.772397 2.166523 1.092399 47 H 6.772822 4.711608 3.507573 2.172274 1.092939 48 H 5.768812 4.233632 2.815800 2.172026 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431965 0.000000 18 C 2.227408 1.371538 0.000000 19 C 7.726425 6.610085 5.692764 0.000000 20 C 3.590472 2.535598 1.466780 4.226087 0.000000 21 C 4.716872 3.032260 2.500762 3.716787 1.403205 22 C 5.971867 4.410210 3.771783 2.451238 2.424112 23 C 6.314512 5.205583 4.263847 1.428927 2.797161 24 C 5.532271 4.942762 3.760031 2.451188 2.424726 25 C 4.148675 3.760309 2.481920 3.717142 1.402998 26 C 3.850534 6.217418 5.715669 10.202363 6.705257 27 C 4.868817 7.214415 6.516092 10.419581 7.308764 28 C 6.129117 8.515641 7.875383 11.751699 8.693355 29 C 6.577048 8.976992 8.524003 12.809732 9.495117 30 C 5.864673 8.201756 7.933773 12.641926 9.044918 31 C 4.513902 6.830043 6.574517 11.406610 7.713119 32 H 6.758703 7.926848 7.031267 8.801257 7.105728 33 H 5.676814 7.564173 7.156362 11.193322 8.008768 34 H 2.412996 4.132009 3.108784 7.021090 3.706812 35 H 2.121045 4.272469 4.332268 9.781159 5.694218 36 H 3.491471 1.081055 2.215489 6.611481 2.942184 37 H 4.824293 2.747081 2.727937 4.584433 2.163190 38 H 6.862327 5.077754 4.648274 2.673095 3.409010 39 H 6.175350 5.882239 4.631262 2.673421 3.409767 40 H 3.767079 4.026653 2.681342 4.593335 2.152985 41 H 4.889285 7.110456 6.236524 9.647464 6.840117 42 H 7.644839 10.048504 9.603972 13.824900 10.567747 43 H 6.509924 8.765488 8.638927 13.542291 9.826061 44 H 3.359213 5.079971 4.953058 9.799782 6.063324 45 H 2.559186 3.872646 3.486200 8.044727 4.415608 46 H 2.756368 4.797854 4.168863 8.517889 5.050261 47 H 2.703029 4.532778 4.421046 9.432902 5.596877 48 H 3.435204 5.726910 5.396916 10.189240 6.502820 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411229 1.403066 0.000000 24 C 2.793566 2.431401 1.402169 0.000000 25 C 2.418773 2.793070 2.410857 1.386607 0.000000 26 C 7.967782 8.999563 8.949458 7.850040 6.650173 27 C 8.626939 9.520670 9.269060 8.058236 6.989942 28 C 10.013243 10.904993 10.627979 9.396369 8.355141 29 C 10.780012 11.772901 11.622611 10.444790 9.320169 30 C 10.267149 11.363385 11.377077 10.291931 9.074214 31 C 8.911549 10.034421 10.110899 9.077103 7.824476 32 H 7.864453 8.296651 8.021187 7.272039 6.784241 33 H 9.012184 9.970166 10.030521 9.140566 8.091889 34 H 5.029850 5.920600 5.768242 4.661796 3.471565 35 H 6.797851 8.064037 8.383700 7.524670 6.151503 36 H 2.940218 4.261603 5.278716 5.290160 4.290262 37 H 1.085435 2.135559 3.391013 3.878768 3.406601 38 H 2.149512 1.085107 2.159831 3.413332 3.878135 39 H 3.878777 3.413609 2.159125 1.085230 2.150536 40 H 3.400217 3.877725 3.395912 2.144982 1.084695 41 H 8.174361 8.951761 8.568429 7.306546 6.341972 42 H 11.858593 12.839028 12.659247 11.461614 10.360532 43 H 11.002906 12.152021 12.248527 11.208436 9.957150 44 H 7.008317 8.163789 8.484977 7.727274 6.498574 45 H 5.333740 6.431413 6.740079 6.043048 4.862495 46 H 6.414892 7.393787 7.255644 6.089056 4.861716 47 H 6.811419 7.960667 8.092298 7.109780 5.797935 48 H 7.818166 8.910517 8.888896 7.764370 6.488206 26 27 28 29 30 26 C 0.000000 27 C 1.394763 0.000000 28 C 2.409129 1.387505 0.000000 29 C 2.827342 2.431598 1.387785 0.000000 30 C 2.445075 2.789209 2.385367 1.391872 0.000000 31 C 1.396666 2.382767 2.726793 2.397695 1.386495 32 H 5.507554 5.412683 6.188132 6.973380 7.047752 33 H 3.028897 3.508044 3.875491 3.858304 3.416609 34 H 3.192588 3.612355 4.998978 5.878796 5.632097 35 H 2.761751 4.047925 5.008937 5.062058 4.101751 36 H 7.271849 8.290090 9.587047 10.018958 9.199424 37 H 8.271766 9.072970 10.446342 11.099008 10.461184 38 H 9.974989 10.539518 11.924821 12.763997 12.310185 39 H 8.076224 8.098061 9.380287 10.521191 10.511135 40 H 5.841315 6.068610 7.411628 8.423197 8.266060 41 H 2.147206 1.082985 2.149454 3.407609 3.872107 42 H 3.911802 3.408521 2.150170 1.084660 2.165339 43 H 3.413265 3.873593 3.383526 2.165427 1.084904 44 H 2.739402 3.977584 4.907972 4.960319 4.030885 45 H 3.453177 4.465138 5.683996 6.108601 5.413771 46 H 3.330117 3.685510 4.786130 5.491303 5.257860 47 H 4.009165 4.748812 5.679446 6.002290 5.433472 48 H 2.665028 3.207366 3.966711 4.283390 3.885974 31 32 33 34 35 31 C 0.000000 32 H 6.363973 0.000000 33 H 2.965747 4.162842 0.000000 34 H 4.428278 4.985201 4.935730 0.000000 35 H 2.822025 7.100101 4.713856 3.478564 0.000000 36 H 7.829231 8.731980 8.488467 5.171887 5.219402 37 H 9.081716 8.324016 9.185691 5.558453 6.815143 38 H 10.966443 9.044969 10.806023 6.942715 8.936647 39 H 9.375136 7.325993 9.422319 4.962341 8.060940 40 H 7.074628 6.437807 7.517057 2.704327 5.604502 41 H 3.371230 5.058049 4.093259 3.176205 4.531298 42 H 3.392049 7.730534 4.620388 6.934211 6.071239 43 H 2.137769 7.852158 3.940156 6.552800 4.572585 44 H 2.797304 5.163247 2.684549 3.641717 2.565123 45 H 4.096376 4.613369 3.793140 2.552678 3.055902 46 H 4.260235 7.310237 6.158288 2.615812 3.063796 47 H 4.433321 8.529940 6.745665 3.862726 2.517300 48 H 3.079713 7.765031 5.621155 3.717378 2.482347 36 37 38 39 40 36 H 0.000000 37 H 2.325400 0.000000 38 H 4.727183 2.462614 0.000000 39 H 6.303871 4.963946 4.307894 0.000000 40 H 4.756956 4.302243 4.962808 2.477807 0.000000 41 H 8.185667 8.731721 9.991631 7.244564 5.378801 42 H 11.087081 12.183538 13.834602 11.495795 9.443926 43 H 9.714688 11.113728 13.068108 11.479414 9.189066 44 H 5.965941 7.010340 8.964456 8.254274 6.075694 45 H 4.771470 5.427108 7.243182 6.628277 4.576356 46 H 5.814056 6.861089 8.424956 6.308417 3.967363 47 H 5.432775 7.012326 8.900864 7.514896 5.116362 48 H 6.732137 8.111712 9.907547 8.017959 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293573 0.000000 43 H 4.956562 2.523316 0.000000 44 H 4.465596 5.956944 4.509765 0.000000 45 H 4.539688 7.164235 6.067607 1.773134 0.000000 46 H 3.523794 6.455216 6.092908 4.758852 4.400574 47 H 4.916819 6.925521 6.014354 4.911503 4.845076 48 H 3.562758 5.188271 4.586292 4.420321 4.745739 46 47 48 46 H 0.000000 47 H 1.776106 0.000000 48 H 1.774226 1.773330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327183 0.0737451 0.0661724 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8457745308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7913684620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000330 0.000027 0.000036 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 3.33D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2209 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358854 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 -0.000003727 -0.000009985 0.000002166 2 9 0.000005295 0.000002170 -0.000005602 3 9 0.000010713 0.000001569 -0.000005497 4 8 0.000001220 -0.000002496 0.000000177 5 7 -0.000017241 0.000022555 0.000007568 6 7 0.000012242 -0.000000515 0.000000396 7 7 0.000001803 0.000001820 0.000001500 8 7 -0.000016302 0.000010320 -0.000020440 9 7 -0.000003402 0.000025862 -0.000008067 10 6 -0.000007284 -0.000000069 0.000005643 11 6 -0.000005232 -0.000016007 0.000007156 12 6 0.000002549 -0.000021981 -0.000016105 13 6 -0.000016132 0.000017376 -0.000011333 14 6 0.000016547 -0.000000498 0.000007637 15 6 0.000003881 0.000005688 0.000010515 16 6 0.000026664 -0.000017702 0.000001165 17 6 -0.000003413 0.000006690 -0.000005520 18 6 0.000008699 -0.000008558 0.000008320 19 6 0.000003977 -0.000042541 0.000016383 20 6 0.000002313 -0.000001190 -0.000003612 21 6 0.000001498 -0.000005835 -0.000014588 22 6 0.000006930 -0.000000137 -0.000011515 23 6 -0.000002536 0.000018589 0.000000198 24 6 -0.000006147 0.000007191 0.000004391 25 6 -0.000008227 0.000006061 0.000007987 26 6 0.000002551 -0.000007023 0.000000870 27 6 0.000008240 -0.000000037 0.000000821 28 6 -0.000022112 0.000004456 0.000016749 29 6 0.000014846 0.000001092 -0.000008275 30 6 0.000003674 -0.000002647 0.000001216 31 6 -0.000015972 0.000000005 0.000005213 32 1 -0.000001928 0.000005967 0.000001261 33 1 -0.000001666 0.000006489 -0.000000139 34 1 0.000000011 -0.000007375 0.000008684 35 1 -0.000001454 0.000002889 -0.000001574 36 1 -0.000001301 -0.000000499 -0.000000455 37 1 -0.000003022 -0.000002322 0.000001613 38 1 -0.000000016 -0.000000930 0.000000364 39 1 0.000001285 0.000002308 0.000002137 40 1 0.000001633 0.000000035 -0.000002109 41 1 0.000000470 0.000003473 -0.000000771 42 1 -0.000000293 0.000001145 0.000002848 43 1 -0.000001125 -0.000000666 -0.000001485 44 1 -0.000004885 0.000006648 -0.000006979 45 1 0.000003000 -0.000003854 0.000005249 46 1 0.000001193 0.000001292 -0.000000243 47 1 -0.000000621 -0.000007568 -0.000002330 48 1 0.000002804 -0.000001259 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042541 RMS 0.000009051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033387 RMS 0.000005173 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= -4.49D-08 DEPred=-7.90D-08 R= 5.69D-01 Trust test= 5.69D-01 RLast= 2.38D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00278 0.00354 0.00813 0.00896 Eigenvalues --- 0.01039 0.01152 0.01315 0.01599 0.01639 Eigenvalues --- 0.01802 0.01887 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 0.02298 Eigenvalues --- 0.02371 0.02451 0.02509 0.02544 0.03093 Eigenvalues --- 0.04399 0.04522 0.04806 0.05077 0.05376 Eigenvalues --- 0.05560 0.05606 0.05635 0.05984 0.06307 Eigenvalues --- 0.06881 0.08307 0.08483 0.09402 0.12512 Eigenvalues --- 0.15063 0.15724 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16025 0.16066 0.16107 0.16393 0.16698 Eigenvalues --- 0.18853 0.19397 0.20506 0.22025 0.22405 Eigenvalues --- 0.22640 0.22974 0.23227 0.23521 0.23711 Eigenvalues --- 0.24286 0.24429 0.24672 0.24967 0.24990 Eigenvalues --- 0.25031 0.25080 0.25236 0.25829 0.26112 Eigenvalues --- 0.26756 0.28218 0.29094 0.30061 0.30465 Eigenvalues --- 0.31210 0.33117 0.33989 0.34434 0.34497 Eigenvalues --- 0.34541 0.34604 0.34838 0.35020 0.35282 Eigenvalues --- 0.35360 0.35384 0.35395 0.35432 0.35449 Eigenvalues --- 0.35642 0.35886 0.35914 0.36148 0.36563 Eigenvalues --- 0.39357 0.41103 0.41566 0.41899 0.42332 Eigenvalues --- 0.43117 0.43693 0.44706 0.45376 0.46405 Eigenvalues --- 0.46570 0.46780 0.46885 0.47034 0.47337 Eigenvalues --- 0.47795 0.47867 0.48911 0.49825 0.52323 Eigenvalues --- 0.53101 0.53936 0.54323 0.56176 0.59763 Eigenvalues --- 0.64410 0.66029 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.04756020D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72318 0.28926 0.13692 -0.12700 -0.03125 RFO-DIIS coefs: -0.06531 0.04507 0.03456 -0.00542 0.00000 Iteration 1 RMS(Cart)= 0.00052291 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 3.27923 0.00000 0.00003 -0.00001 0.00002 3.27925 R2 3.24082 -0.00001 -0.00001 0.00000 -0.00001 3.24081 R3 2.56187 -0.00001 -0.00001 0.00000 -0.00001 2.56186 R4 2.54420 0.00001 0.00000 0.00000 0.00001 2.54420 R5 2.65507 0.00001 0.00004 -0.00003 0.00001 2.65508 R6 1.84969 0.00001 -0.00001 0.00002 0.00001 1.84970 R7 2.54947 0.00001 -0.00003 0.00005 0.00002 2.54949 R8 2.54124 -0.00001 0.00003 -0.00004 -0.00001 2.54123 R9 2.72576 0.00000 0.00004 -0.00003 0.00001 2.72576 R10 2.49747 -0.00000 -0.00001 0.00000 -0.00001 2.49746 R11 2.56656 -0.00000 0.00002 -0.00002 -0.00000 2.56656 R12 2.49826 0.00000 -0.00003 0.00004 0.00000 2.49826 R13 2.46479 -0.00003 0.00000 -0.00003 -0.00003 2.46476 R14 2.60056 0.00000 -0.00000 0.00001 0.00000 2.60057 R15 2.19842 -0.00002 0.00001 -0.00002 -0.00001 2.19841 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 -0.00007 -0.00001 2.93709 R19 2.06074 0.00001 -0.00002 0.00004 0.00001 2.06076 R20 2.06190 0.00001 -0.00002 0.00003 0.00001 2.06190 R21 2.95343 -0.00002 0.00007 -0.00009 -0.00002 2.95341 R22 2.87280 -0.00000 0.00003 -0.00004 -0.00002 2.87279 R23 2.89697 -0.00001 0.00002 -0.00004 -0.00002 2.89695 R24 2.83816 -0.00001 -0.00000 -0.00001 -0.00002 2.83815 R25 2.06554 0.00000 -0.00002 0.00003 0.00001 2.06555 R26 2.06433 -0.00000 0.00000 -0.00001 -0.00000 2.06433 R27 2.06536 0.00001 -0.00002 0.00003 0.00001 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00001 -0.00000 0.00000 2.59183 R30 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R31 2.77181 -0.00001 0.00001 -0.00002 -0.00001 2.77180 R32 2.70028 0.00001 -0.00003 0.00005 0.00002 2.70030 R33 2.65167 -0.00001 0.00003 -0.00005 -0.00002 2.65166 R34 2.65128 -0.00001 0.00004 -0.00006 -0.00002 2.65126 R35 2.61887 -0.00000 -0.00001 0.00001 0.00000 2.61887 R36 2.05117 0.00000 -0.00001 0.00001 0.00000 2.05118 R37 2.65141 -0.00001 0.00004 -0.00005 -0.00002 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00001 0.00002 -0.00003 -0.00001 2.64971 R40 2.62031 -0.00000 -0.00001 0.00001 0.00000 2.62031 R41 2.05079 -0.00000 0.00001 -0.00001 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00001 -0.00001 -0.00000 2.63572 R44 2.63932 0.00001 0.00000 0.00001 0.00001 2.63932 R45 2.62200 -0.00001 0.00001 -0.00002 -0.00001 2.62199 R46 2.04655 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62253 -0.00001 0.00001 -0.00002 -0.00001 2.62253 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 2.62010 R51 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 A1 1.56443 -0.00000 -0.00002 0.00001 -0.00000 1.56443 A2 1.85052 0.00001 0.00007 -0.00006 0.00001 1.85053 A3 1.91560 -0.00000 0.00007 -0.00009 -0.00002 1.91559 A4 2.11238 0.00000 -0.00010 0.00008 -0.00002 2.11236 A5 2.25115 0.00000 0.00002 -0.00000 0.00002 2.25117 A6 1.78640 0.00000 -0.00013 0.00014 0.00001 1.78642 A7 1.78449 0.00000 -0.00010 0.00010 0.00000 1.78449 A8 1.96124 0.00000 -0.00004 0.00004 0.00001 1.96125 A9 2.01069 -0.00000 0.00015 -0.00016 -0.00001 2.01068 A10 2.12143 0.00000 -0.00009 0.00011 0.00002 2.12145 A11 2.15104 -0.00000 -0.00006 0.00005 -0.00001 2.15104 A12 1.92755 0.00000 0.00001 -0.00000 0.00001 1.92756 A13 2.14378 0.00000 -0.00000 0.00001 0.00001 2.14379 A14 2.21182 -0.00001 -0.00001 -0.00000 -0.00001 2.21180 A15 1.94250 0.00002 0.00001 0.00004 0.00005 1.94255 A16 1.90277 -0.00001 0.00007 -0.00006 0.00001 1.90278 A17 1.86640 -0.00001 -0.00003 -0.00003 -0.00006 1.86635 A18 1.93474 -0.00000 0.00005 -0.00004 0.00001 1.93475 A19 1.91789 -0.00001 -0.00004 0.00002 -0.00002 1.91787 A20 1.89777 0.00001 -0.00006 0.00008 0.00002 1.89778 A21 1.91675 0.00000 -0.00004 0.00004 -0.00000 1.91675 A22 1.93033 -0.00001 0.00002 -0.00007 -0.00005 1.93028 A23 1.87347 0.00000 -0.00002 0.00001 -0.00000 1.87347 A24 1.91052 -0.00000 0.00002 -0.00004 -0.00002 1.91050 A25 1.90215 0.00000 0.00001 0.00002 0.00003 1.90218 A26 1.93017 0.00001 -0.00001 0.00004 0.00004 1.93020 A27 1.93970 0.00001 0.00000 0.00000 0.00000 1.93970 A28 1.91416 -0.00001 -0.00005 0.00004 -0.00001 1.91415 A29 1.89004 -0.00000 0.00007 -0.00007 0.00000 1.89005 A30 1.91412 -0.00001 0.00006 -0.00008 -0.00002 1.91410 A31 1.90933 0.00000 -0.00003 0.00004 0.00002 1.90935 A32 1.89581 0.00000 -0.00005 0.00006 0.00001 1.89582 A33 1.92140 -0.00000 0.00004 -0.00004 -0.00001 1.92139 A34 1.92878 0.00000 -0.00003 0.00005 0.00002 1.92880 A35 1.92827 0.00000 0.00000 -0.00001 -0.00001 1.92826 A36 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A37 1.89451 0.00000 0.00001 -0.00001 0.00000 1.89451 A38 1.89242 -0.00000 -0.00001 0.00001 -0.00000 1.89242 A39 1.98202 0.00001 0.00003 -0.00003 0.00000 1.98202 A40 2.15580 0.00000 -0.00003 0.00000 -0.00003 2.15577 A41 2.14536 -0.00001 0.00000 0.00003 0.00003 2.14539 A42 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A43 2.10821 -0.00000 -0.00000 0.00000 -0.00000 2.10821 A44 2.24818 0.00000 0.00000 -0.00000 -0.00000 2.24818 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 2.11562 0.00000 -0.00001 0.00001 0.00000 2.11562 A49 2.08941 0.00000 -0.00002 0.00002 0.00000 2.08941 A50 2.07816 -0.00000 0.00002 -0.00003 -0.00001 2.07815 A51 2.10695 0.00000 -0.00001 0.00002 0.00000 2.10695 A52 2.09787 0.00000 0.00002 -0.00002 0.00000 2.09787 A53 2.07820 -0.00000 -0.00001 -0.00000 -0.00001 2.07820 A54 2.08859 0.00000 -0.00002 0.00003 0.00001 2.08860 A55 2.10154 -0.00000 -0.00002 0.00002 0.00000 2.10154 A56 2.09301 -0.00000 0.00004 -0.00005 -0.00001 2.09300 A57 2.09246 0.00000 -0.00002 0.00002 0.00001 2.09246 A58 2.09348 0.00000 -0.00003 0.00004 0.00001 2.09349 A59 2.09724 -0.00001 0.00005 -0.00006 -0.00002 2.09723 A60 2.08823 0.00000 -0.00003 0.00004 0.00001 2.08824 A61 2.09301 -0.00000 0.00004 -0.00005 -0.00001 2.09300 A62 2.10194 -0.00000 -0.00001 0.00001 -0.00000 2.10194 A63 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A64 2.08251 0.00000 0.00001 -0.00001 -0.00000 2.08250 A65 2.09350 -0.00000 -0.00001 0.00001 -0.00000 2.09350 A66 2.10014 -0.00001 -0.00000 -0.00002 -0.00002 2.10012 A67 2.13670 0.00001 0.00002 -0.00000 0.00001 2.13671 A68 2.04572 0.00000 -0.00001 0.00002 0.00000 2.04572 A69 2.09384 -0.00000 0.00001 -0.00001 -0.00000 2.09383 A70 2.08744 0.00000 0.00000 0.00000 0.00001 2.08745 A71 2.10190 -0.00000 -0.00001 0.00001 -0.00000 2.10189 A72 2.07051 -0.00000 -0.00000 0.00000 -0.00000 2.07051 A73 2.07699 -0.00001 0.00002 -0.00003 -0.00001 2.07698 A74 2.13567 0.00001 -0.00001 0.00002 0.00001 2.13569 A75 2.06331 -0.00000 0.00001 -0.00002 -0.00001 2.06331 A76 2.10036 0.00000 -0.00000 0.00001 0.00001 2.10037 A77 2.11951 0.00000 -0.00001 0.00001 -0.00000 2.11951 A78 2.08230 0.00000 -0.00001 0.00002 0.00001 2.08231 A79 2.11932 -0.00000 -0.00000 -0.00000 -0.00001 2.11931 A80 2.08157 -0.00000 0.00001 -0.00001 -0.00000 2.08157 A81 2.08325 0.00001 -0.00000 0.00002 0.00002 2.08326 A82 2.05436 -0.00000 -0.00001 0.00001 -0.00000 2.05436 A83 2.14552 -0.00001 0.00002 -0.00003 -0.00001 2.14551 A84 3.14152 0.00000 -0.00018 0.00018 -0.00001 3.14152 A85 3.14258 -0.00003 -0.00030 -0.00022 -0.00052 3.14205 D1 0.00068 0.00000 0.00004 0.00003 0.00007 0.00075 D2 3.14051 0.00000 0.00001 0.00009 0.00010 3.14060 D3 0.00755 -0.00000 -0.00005 -0.00003 -0.00008 0.00747 D4 -3.10970 -0.00000 0.00000 -0.00006 -0.00006 -3.10975 D5 1.28346 -0.00000 0.00001 -0.00012 -0.00011 1.28335 D6 -0.82704 0.00001 -0.00001 -0.00005 -0.00006 -0.82710 D7 -2.93415 0.00000 -0.00001 -0.00006 -0.00007 -2.93422 D8 0.00842 0.00000 0.00003 0.00003 0.00007 0.00849 D9 3.06157 -0.00000 0.00000 -0.00007 -0.00007 3.06150 D10 -0.00999 -0.00000 -0.00003 -0.00002 -0.00006 -0.01005 D11 3.13967 0.00000 0.00005 -0.00004 0.00001 3.13968 D12 -3.05407 0.00000 0.00001 0.00009 0.00010 -3.05397 D13 0.09559 0.00000 0.00010 0.00007 0.00017 0.09576 D14 -1.55497 0.00000 0.00003 0.00001 0.00005 -1.55492 D15 2.58877 0.00000 -0.00008 0.00008 0.00000 2.58877 D16 0.53985 0.00000 -0.00003 0.00004 0.00001 0.53986 D17 1.47949 0.00000 -0.00001 -0.00012 -0.00012 1.47936 D18 -0.65997 -0.00000 -0.00012 -0.00005 -0.00017 -0.66013 D19 -2.70888 -0.00000 -0.00007 -0.00009 -0.00016 -2.70904 D20 -0.00444 -0.00000 -0.00002 -0.00004 -0.00006 -0.00450 D21 3.12927 -0.00000 0.00002 -0.00005 -0.00004 3.12924 D22 -0.00126 0.00000 0.00001 0.00002 0.00003 -0.00123 D23 -3.13482 0.00000 -0.00004 0.00004 0.00000 -3.13482 D24 0.00666 0.00000 0.00002 0.00000 0.00002 0.00668 D25 3.13980 -0.00000 -0.00007 0.00002 -0.00005 3.13974 D26 -0.00878 -0.00000 -0.00002 -0.00002 -0.00004 -0.00882 D27 3.13456 -0.00000 0.00001 -0.00008 -0.00007 3.13449 D28 0.01497 -0.00000 -0.00002 -0.00000 -0.00002 0.01494 D29 -3.13813 0.00000 -0.00000 0.00002 0.00002 -3.13812 D30 0.94435 0.00000 -0.00037 -0.00001 -0.00038 0.94397 D31 3.06675 -0.00001 -0.00034 -0.00010 -0.00045 3.06630 D32 -1.10341 -0.00000 -0.00033 -0.00006 -0.00039 -1.10380 D33 3.06528 0.00000 -0.00024 -0.00010 -0.00033 3.06495 D34 -1.09551 -0.00001 -0.00022 -0.00019 -0.00040 -1.09591 D35 1.01752 0.00000 -0.00020 -0.00014 -0.00035 1.01718 D36 -1.11972 0.00000 -0.00030 -0.00002 -0.00032 -1.12005 D37 1.00267 -0.00001 -0.00028 -0.00011 -0.00039 1.00228 D38 3.11570 0.00000 -0.00027 -0.00006 -0.00034 3.11537 D39 -1.04027 0.00000 0.00004 -0.00007 -0.00004 -1.04031 D40 1.07913 -0.00000 0.00007 -0.00014 -0.00007 1.07906 D41 -3.13790 -0.00000 0.00002 -0.00009 -0.00006 -3.13796 D42 3.12872 0.00001 0.00005 -0.00005 0.00000 3.12872 D43 -1.03507 -0.00000 0.00009 -0.00012 -0.00003 -1.03510 D44 1.03109 0.00000 0.00004 -0.00006 -0.00002 1.03106 D45 1.03275 0.00000 0.00003 -0.00007 -0.00005 1.03270 D46 -3.13104 -0.00000 0.00007 -0.00015 -0.00008 -3.13112 D47 -1.06488 -0.00000 0.00001 -0.00009 -0.00007 -1.06496 D48 -0.03446 -0.00000 -0.00006 -0.00001 -0.00007 -0.03452 D49 -3.13704 -0.00000 -0.00011 0.00009 -0.00001 -3.13706 D50 2.04054 0.00000 -0.00010 0.00005 -0.00005 2.04049 D51 -1.06205 0.00000 -0.00015 0.00015 0.00000 -1.06205 D52 -2.14167 0.00000 -0.00007 0.00004 -0.00003 -2.14170 D53 1.03893 0.00000 -0.00012 0.00015 0.00002 1.03895 D54 1.00598 -0.00000 0.00007 -0.00008 -0.00001 1.00597 D55 3.10250 -0.00000 0.00008 -0.00008 -0.00000 3.10249 D56 -1.08628 -0.00000 0.00004 -0.00003 0.00000 -1.08628 D57 -1.11344 0.00000 0.00009 -0.00007 0.00002 -1.11342 D58 0.98308 0.00000 0.00010 -0.00007 0.00002 0.98310 D59 3.07749 0.00000 0.00006 -0.00003 0.00003 3.07751 D60 3.09214 0.00000 0.00014 -0.00013 0.00001 3.09215 D61 -1.09453 -0.00000 0.00015 -0.00013 0.00002 -1.09451 D62 0.99988 0.00000 0.00011 -0.00009 0.00002 0.99990 D63 2.33838 0.00000 0.00028 -0.00010 0.00018 2.33856 D64 -0.80513 0.00000 0.00024 -0.00004 0.00021 -0.80493 D65 -1.81011 0.00000 0.00028 -0.00012 0.00016 -1.80994 D66 1.32956 0.00000 0.00025 -0.00006 0.00019 1.32975 D67 0.27581 0.00000 0.00025 -0.00008 0.00017 0.27598 D68 -2.86771 0.00000 0.00022 -0.00001 0.00020 -2.86751 D69 -0.01415 0.00000 0.00005 0.00003 0.00007 -0.01407 D70 3.13993 0.00000 0.00003 0.00000 0.00003 3.13996 D71 3.10060 0.00000 -0.00001 0.00006 0.00005 3.10065 D72 -0.02851 0.00000 -0.00003 0.00004 0.00001 -0.02850 D73 2.85382 0.00000 -0.00004 0.00019 0.00015 2.85397 D74 -0.28565 0.00000 -0.00002 0.00017 0.00016 -0.28549 D75 -0.30086 0.00000 -0.00003 0.00022 0.00019 -0.30067 D76 2.84286 0.00000 0.00000 0.00020 0.00020 2.84306 D77 3.13294 0.00000 0.00001 0.00001 0.00002 3.13296 D78 -0.02838 0.00000 0.00004 -0.00002 0.00002 -0.02836 D79 -0.01077 0.00000 -0.00002 0.00003 0.00001 -0.01075 D80 3.11110 0.00000 0.00001 0.00001 0.00001 3.11111 D81 -3.13634 -0.00000 -0.00002 0.00000 -0.00002 -3.13635 D82 -0.00358 -0.00000 -0.00001 -0.00001 -0.00002 -0.00360 D83 0.00734 -0.00000 0.00001 -0.00002 -0.00001 0.00733 D84 3.14009 -0.00000 0.00002 -0.00003 -0.00001 3.14008 D85 0.00689 -0.00000 0.00001 -0.00002 -0.00001 0.00688 D86 3.13844 0.00000 0.00002 -0.00002 -0.00000 3.13844 D87 -3.11520 -0.00000 -0.00001 0.00000 -0.00001 -3.11521 D88 0.01636 0.00000 -0.00001 0.00000 -0.00000 0.01635 D89 3.13835 0.00000 0.00001 0.00000 0.00001 3.13836 D90 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D91 0.00675 0.00000 0.00000 -0.00000 0.00000 0.00675 D92 -3.13110 0.00000 -0.00001 0.00001 0.00000 -3.13110 D93 3.14147 -0.00000 -0.00002 0.00001 -0.00001 3.14146 D94 0.00374 -0.00000 -0.00001 0.00001 -0.00000 0.00374 D95 -0.00388 -0.00000 -0.00001 0.00000 -0.00001 -0.00389 D96 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D97 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00010 D98 -3.13281 0.00000 -0.00001 0.00002 0.00001 -3.13279 D99 3.13760 -0.00000 -0.00001 0.00001 0.00000 3.13760 D100 0.00490 -0.00000 -0.00002 0.00002 0.00000 0.00490 D101 -3.10357 0.00000 0.00002 0.00003 0.00005 -3.10351 D102 0.03233 0.00000 0.00002 0.00002 0.00004 0.03236 D103 0.00101 -0.00000 0.00007 -0.00007 0.00000 0.00101 D104 3.13690 -0.00000 0.00007 -0.00008 -0.00001 3.13689 D105 -0.02775 0.00000 0.00004 -0.00003 0.00001 -0.02774 D106 3.10245 -0.00000 -0.00003 -0.00003 -0.00006 3.10239 D107 -3.13149 0.00000 -0.00001 0.00008 0.00006 -3.13143 D108 -0.00129 -0.00000 -0.00008 0.00008 -0.00001 -0.00130 D109 3.13925 -0.00000 -0.00002 0.00001 -0.00001 3.13923 D110 0.00003 0.00000 -0.00002 0.00004 0.00001 0.00005 D111 0.00340 -0.00000 -0.00002 0.00002 -0.00000 0.00340 D112 -3.13581 0.00000 -0.00002 0.00005 0.00003 -3.13578 D113 -3.14006 0.00000 -0.00002 0.00003 0.00001 -3.14005 D114 0.00095 0.00000 -0.00000 0.00001 0.00001 0.00096 D115 -0.00085 -0.00000 -0.00002 -0.00000 -0.00002 -0.00087 D116 3.14016 -0.00000 -0.00000 -0.00001 -0.00002 3.14014 D117 0.00058 0.00000 0.00001 0.00000 0.00001 0.00060 D118 3.14112 -0.00000 0.00000 -0.00001 -0.00000 3.14112 D119 -3.14042 0.00000 -0.00001 0.00002 0.00001 -3.14041 D120 0.00012 -0.00000 -0.00002 0.00001 -0.00001 0.00011 D121 3.13087 -0.00000 -0.00003 -0.00004 -0.00007 3.13080 D122 0.00049 -0.00000 0.00004 -0.00004 0.00000 0.00050 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 0.000033 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002611 0.000006 NO RMS Displacement 0.000523 0.000004 NO Predicted change in Energy=-2.364487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995519 7.983762 6.705931 2 9 0 -2.014634 10.796695 2.824295 3 9 0 2.463308 9.476899 0.053919 4 8 0 1.049182 8.394221 4.506953 5 7 0 1.083120 11.159604 5.095854 6 7 0 2.108239 10.875036 5.925501 7 7 0 2.701576 12.489199 4.455009 8 7 0 -0.529346 7.361473 6.476428 9 7 0 3.815051 4.264888 11.912835 10 6 0 3.051055 11.699205 5.503048 11 6 0 1.454858 12.114388 4.224889 12 6 0 -0.144567 10.403980 5.144527 13 6 0 -0.084182 9.167609 4.204628 14 6 0 -1.387664 8.321802 4.372338 15 6 0 -1.376429 7.099583 3.447060 16 6 0 -1.519651 7.873998 5.799819 17 6 0 -2.201439 7.296372 8.061669 18 6 0 -0.888122 7.035666 7.764429 19 6 0 3.016181 4.737011 11.211204 20 6 0 0.111854 6.450782 8.664084 21 6 0 -0.089443 6.418327 10.052388 22 6 0 0.857693 5.854003 10.892060 23 6 0 2.034631 5.316466 10.349434 24 6 0 2.251647 5.350666 8.964587 25 6 0 1.294935 5.914296 8.134103 26 6 0 0.062627 9.644630 2.768680 27 6 0 1.203388 9.323767 2.033102 28 6 0 1.350214 9.800885 0.738515 29 6 0 0.393706 10.600087 0.128347 30 6 0 -0.749788 10.926552 0.851639 31 6 0 -0.894339 10.448324 2.145000 32 1 0 4.024058 11.735186 5.974180 33 1 0 0.794098 12.501108 3.462213 34 1 0 0.850340 7.942243 5.352095 35 1 0 -2.242588 8.956419 4.125136 36 1 0 -2.739560 7.103872 8.979302 37 1 0 -0.985001 6.853510 10.484550 38 1 0 0.698204 5.834225 11.965199 39 1 0 3.163392 4.933760 8.549096 40 1 0 1.454084 5.935982 7.061365 41 1 0 1.972428 8.706428 2.480678 42 1 0 0.542855 10.956178 -0.885279 43 1 0 -1.530329 11.548110 0.425682 44 1 0 -0.974866 11.057117 4.873940 45 1 0 -0.276807 10.078724 6.177603 46 1 0 -0.498102 6.482840 3.650775 47 1 0 -2.273471 6.494473 3.600963 48 1 0 -1.346233 7.412664 2.400186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893039 0.000000 3 F 8.733700 5.428518 0.000000 4 O 4.622076 4.241484 4.795983 0.000000 5 N 5.414204 3.858466 5.491587 2.827596 0.000000 6 N 5.917506 5.159622 6.046183 3.047675 1.349134 7 N 7.604111 5.269387 5.338569 4.416101 2.190413 8 N 2.553806 5.229236 7.394567 2.727114 4.351072 9 N 9.344825 12.619481 13.024061 8.918998 10.073320 10 C 7.198090 5.800986 5.914143 3.990316 2.080804 11 C 6.559229 3.966781 5.036895 3.752836 1.344761 12 C 4.052575 3.005803 5.794375 2.422946 1.442412 13 C 4.016702 2.878521 4.879933 1.405006 2.474858 14 C 2.853966 2.985737 5.900252 2.441636 3.831627 15 C 3.744792 3.803128 5.648771 2.946701 5.025105 16 C 1.735302 4.200109 7.172769 2.922505 4.250317 17 C 1.714962 6.302162 9.520431 4.940426 5.874431 18 C 2.541737 6.310254 8.754637 4.026160 5.292820 19 C 8.184095 11.505178 12.134958 7.886143 9.076559 20 C 3.979970 7.583670 9.424524 4.683725 5.987372 21 C 4.700494 8.667284 10.762935 5.996038 6.958580 22 C 6.075097 9.887837 11.539873 6.874516 7.861057 23 C 6.759586 10.151708 11.112632 6.676696 7.915032 24 C 6.290268 9.250058 9.821944 5.529887 7.076461 25 C 4.972963 7.936317 8.907671 4.400754 6.065399 26 C 5.254777 2.375996 3.627855 2.357627 2.958427 27 C 6.423532 3.626454 2.351172 2.647220 3.572844 28 C 7.602459 4.082195 1.346335 4.033664 4.572074 29 C 7.848351 3.620344 2.355917 4.946482 5.046234 30 C 6.926475 2.346927 3.614116 4.796906 4.628955 31 C 5.593846 1.355678 4.073092 3.684485 3.622679 32 H 7.992690 6.875197 6.525740 4.707939 3.122798 33 H 6.729734 3.346780 4.852687 4.245359 2.133531 34 H 4.077405 4.769250 5.746955 0.978819 3.235932 35 H 2.858928 2.265120 6.244290 3.361190 4.105685 36 H 2.451110 7.214331 10.600167 6.001789 6.792864 37 H 4.426920 8.676887 11.294736 6.499489 7.201222 38 H 6.776725 10.749034 12.580272 7.893174 8.700329 39 H 7.115613 9.693261 9.659102 5.725696 7.417112 40 H 4.911080 7.321974 7.915865 3.568180 5.593485 41 H 6.561670 4.514859 2.593019 2.248477 3.694332 42 H 8.887171 4.508561 2.599711 5.991340 6.008929 43 H 7.368371 2.559789 4.514118 5.766946 5.365777 44 H 4.109105 2.313003 6.127865 3.364887 2.072451 45 H 3.472664 3.844503 6.735721 2.717880 2.046431 46 H 4.221828 4.646750 5.538204 2.603940 5.143990 47 H 3.518545 4.379421 6.626723 3.933177 5.938421 48 H 4.646045 3.475384 4.927336 3.337654 5.216123 6 7 8 9 10 6 N 0.000000 7 N 2.262723 0.000000 8 N 4.427809 6.388940 0.000000 9 N 9.080497 11.157879 7.616899 0.000000 10 C 1.321599 1.358164 5.708122 9.845716 0.000000 11 C 2.203402 1.322024 5.621093 11.237868 2.086603 12 C 2.430422 3.595011 3.343480 9.958766 3.466720 13 C 3.268550 4.342361 2.936217 9.932631 4.233743 14 C 4.599202 5.839171 2.467010 10.019276 5.691009 15 C 5.704352 6.833305 3.156455 10.327455 6.707177 16 C 4.709948 6.397449 1.304295 8.879960 5.967548 17 C 5.995279 8.000812 2.305021 7.760125 7.315748 18 C 5.205823 7.319782 1.376160 6.856115 6.509958 19 C 8.150973 10.287932 6.471218 1.163349 9.003133 20 C 5.573097 7.802913 2.454859 5.389451 6.795366 21 C 6.459354 8.716417 3.724316 4.831525 7.645057 22 C 7.172263 9.426630 4.867664 3.509022 8.247344 23 C 7.104527 9.307908 5.075058 2.592284 8.078362 24 C 6.306763 8.455612 4.238891 3.509319 7.274974 25 C 5.490749 7.664444 2.858358 4.832220 6.593297 26 C 3.957770 4.230760 4.394386 11.253350 4.541887 27 C 4.286719 4.257953 5.157142 11.402727 4.593158 28 C 5.351001 4.781792 6.512075 12.711731 5.403447 29 C 6.051629 5.254999 7.186013 13.809943 6.095652 30 C 5.823662 5.228581 6.663080 13.695458 6.056319 31 C 4.846622 4.736235 5.331335 12.482942 5.329852 32 H 2.100616 2.150668 6.333648 9.545504 1.081663 33 H 3.230924 2.150410 6.103511 12.180907 3.146730 34 H 3.242279 4.990655 1.872152 8.084292 4.356683 35 H 5.084496 6.085566 3.317774 10.924913 6.119164 36 H 6.859193 8.892521 3.348997 7.721941 8.169005 37 H 6.820977 9.039203 4.065795 5.637505 8.036533 38 H 7.992242 10.232552 5.828033 3.490028 9.038434 39 H 6.579921 8.605781 4.881194 3.490958 7.420396 40 H 5.110025 7.161981 2.511608 5.648317 6.180081 41 H 4.072850 4.328856 4.902428 10.587168 4.388037 42 H 6.988829 5.960613 8.262339 14.807848 6.903178 43 H 6.628742 5.918628 7.425727 14.614141 6.840435 44 H 3.262586 3.967693 4.052683 10.891452 4.125056 45 H 2.527076 4.201010 2.745273 9.134379 3.762399 46 H 5.590954 6.852815 2.959271 9.580409 6.575552 47 H 6.617566 7.836914 3.473033 10.541744 7.684903 48 H 6.029033 6.810159 4.157605 11.271107 6.880285 11 12 13 14 15 11 C 0.000000 12 C 2.515828 0.000000 13 C 3.324539 1.554242 0.000000 14 C 4.741875 2.545001 1.562876 0.000000 15 C 5.811151 3.913811 2.553536 1.532999 0.000000 16 C 5.413780 2.953146 2.505721 1.501883 2.481070 17 C 7.162587 4.732617 4.781325 3.914703 4.691906 18 C 6.619011 4.331547 4.226545 3.661963 4.345367 19 C 10.279689 8.883098 8.850681 8.889019 9.228147 20 C 7.320283 5.299133 5.225546 4.916132 5.463815 21 C 8.293957 6.322623 6.461801 6.129565 6.763935 22 C 9.165162 7.398713 7.522557 7.323827 7.872154 23 C 9.168311 7.597549 7.555085 7.514641 7.903013 24 C 8.297442 6.772789 6.533173 6.569702 6.831160 25 C 7.331348 5.582740 5.284579 5.209923 5.523537 26 C 3.187249 2.502836 1.520213 2.534746 3.001391 27 C 3.557349 3.558766 2.529377 3.631737 3.688052 28 C 4.185456 4.691592 3.804270 4.784176 4.697641 29 C 4.494531 5.048788 4.347003 5.135691 5.138167 30 C 4.201218 4.366722 3.844405 4.425712 4.666324 31 C 3.552525 3.092133 2.557079 3.118733 3.625167 32 H 3.131230 4.453972 5.157654 6.595743 7.552510 33 H 1.080662 2.847670 3.526297 4.801564 5.821331 34 H 4.363808 2.663282 1.921336 2.472378 3.049219 35 H 4.863520 2.745229 2.170170 1.093042 2.158207 36 H 8.081018 5.685965 5.840167 4.953291 5.697706 37 H 8.533059 6.467458 6.753069 6.298980 7.052662 38 H 9.996268 8.253150 8.482337 8.257749 8.857987 39 H 8.554489 7.242720 6.880888 7.045300 7.164603 40 H 6.798404 5.117906 4.579369 4.582416 4.735924 41 H 3.863204 3.802558 2.722928 3.875118 3.838058 42 H 5.318554 6.093934 5.431327 6.189457 6.109512 43 H 4.864770 5.049443 4.694525 5.099560 5.379759 44 H 2.728121 1.090505 2.193522 2.811398 4.226029 45 H 3.309937 1.091112 2.181712 2.753137 4.188117 46 H 5.988154 4.210892 2.772375 2.166507 1.092396 47 H 6.772973 4.711588 3.507571 2.172281 1.092945 48 H 5.769043 4.233601 2.815780 2.172011 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431964 0.000000 18 C 2.227403 1.371540 0.000000 19 C 7.726418 6.610103 5.692771 0.000000 20 C 3.590455 2.535597 1.466772 4.226102 0.000000 21 C 4.716865 3.032236 2.500750 3.716796 1.403197 22 C 5.971856 4.410197 3.771773 2.451242 2.424108 23 C 6.314498 5.205592 4.263846 1.428935 2.797168 24 C 5.532237 4.942773 3.760020 2.451198 2.424720 25 C 4.148639 3.760321 2.481908 3.717155 1.402989 26 C 3.850525 6.217398 5.715603 10.202176 6.705138 27 C 4.868771 7.214347 6.515975 10.419314 7.308585 28 C 6.129096 8.515598 7.875281 11.751403 8.693179 29 C 6.577089 8.977021 8.523962 12.809479 9.494998 30 C 5.864747 8.201830 7.933776 12.641737 9.044846 31 C 4.513964 6.830101 6.574515 11.406459 7.713055 32 H 6.758098 7.925748 7.029935 8.798675 7.103932 33 H 5.676970 7.564226 7.156115 11.192217 8.008207 34 H 2.412877 4.131864 3.108616 7.020936 3.706628 35 H 2.121046 4.272440 4.332243 9.781125 5.694178 36 H 3.491473 1.081056 2.215489 6.611502 2.942185 37 H 4.824308 2.747035 2.727934 4.584435 2.163187 38 H 6.862322 5.077731 4.648264 2.673089 3.409004 39 H 6.175306 5.882255 4.631250 2.673424 3.409759 40 H 3.767029 4.026676 2.681331 4.593347 2.152977 41 H 4.889198 7.110336 6.236363 9.647164 6.839897 42 H 7.644887 10.048542 9.603935 13.824626 10.567625 43 H 6.510036 8.765612 8.638970 13.542131 9.826026 44 H 3.359508 5.080285 4.953233 9.799648 6.063372 45 H 2.558946 3.872389 3.485961 8.044551 4.415383 46 H 2.756315 4.797830 4.168919 8.518109 5.050380 47 H 2.703016 4.532783 4.421146 9.433178 5.597042 48 H 3.435172 5.726892 5.396953 10.189397 6.502896 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411229 1.403058 0.000000 24 C 2.793548 2.431379 1.402165 0.000000 25 C 2.418754 2.793053 2.410860 1.386607 0.000000 26 C 7.967720 8.999460 8.949281 7.849789 6.649942 27 C 8.626816 9.520500 9.268808 8.057907 6.989641 28 C 10.013119 10.904812 10.627709 9.396025 8.354839 29 C 10.779942 11.772770 11.622388 10.444496 9.319923 30 C 10.267129 11.363310 11.376913 10.291697 9.074022 31 C 8.911538 10.034364 10.110765 9.076899 7.824300 32 H 7.862675 8.294560 8.018767 7.269530 6.782045 33 H 9.011730 9.969488 10.029547 9.139441 8.090951 34 H 5.029739 5.920475 5.768072 4.661548 3.471283 35 H 6.797814 8.063994 8.383660 7.524619 6.151455 36 H 2.940171 4.261578 5.278729 5.290188 4.290292 37 H 1.085436 2.135556 3.391008 3.878752 3.406587 38 H 2.149513 1.085106 2.159817 3.413311 3.878118 39 H 3.878757 3.413586 2.159115 1.085229 2.150535 40 H 3.400199 3.877709 3.395914 2.144984 1.084696 41 H 8.174198 8.951554 8.568141 7.306174 6.341625 42 H 11.858518 12.838887 12.659009 11.461308 10.360282 43 H 11.002923 12.151979 12.248395 11.208236 9.956994 44 H 7.008472 8.163850 8.484880 7.727054 6.498405 45 H 5.333626 6.431288 6.739883 6.042755 4.862173 46 H 6.414968 7.393904 7.255839 6.089296 4.861939 47 H 6.811510 7.960809 8.092546 7.110094 5.798231 48 H 7.818212 8.910592 8.889029 7.764531 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394763 0.000000 28 C 2.409122 1.387499 0.000000 29 C 2.827344 2.431598 1.387781 0.000000 30 C 2.445074 2.789206 2.385358 1.391873 0.000000 31 C 1.396669 2.382773 2.726793 2.397704 1.386499 32 H 5.508047 5.413244 6.188953 6.974358 7.048682 33 H 3.029110 3.507902 3.875435 3.858608 3.417295 34 H 3.192592 3.612335 4.998954 5.878791 5.632105 35 H 2.761815 4.048000 5.009047 5.062214 4.101909 36 H 7.271831 8.290022 9.587007 10.018996 9.199510 37 H 8.271790 9.072937 10.446312 11.099037 10.461260 38 H 9.974924 10.539387 11.924678 12.763903 12.310146 39 H 8.075905 8.097652 9.379856 10.520810 10.510822 40 H 5.841007 6.068226 7.411254 8.422886 8.265805 41 H 2.147210 1.082984 2.149446 3.407605 3.872102 42 H 3.911802 3.408521 2.150171 1.084658 2.165338 43 H 3.413266 3.873591 3.383517 2.165425 1.084905 44 H 2.739275 3.977393 4.907734 4.960093 4.030709 45 H 3.453174 4.465180 5.684019 6.108593 5.413725 46 H 3.330078 3.685485 4.786121 5.491315 5.257859 47 H 4.009182 4.748857 5.679530 6.002413 5.433573 48 H 2.665023 3.207434 3.966810 4.283492 3.886020 31 32 33 34 35 31 C 0.000000 32 H 6.364688 0.000000 33 H 2.966445 4.162842 0.000000 34 H 4.428295 4.984564 4.935389 0.000000 35 H 2.822143 7.100096 4.714420 3.478532 0.000000 36 H 7.829296 8.730770 8.488532 5.171739 5.219372 37 H 9.081795 8.322551 9.185520 5.558409 6.815123 38 H 10.966422 9.042951 10.805430 6.942625 8.936607 39 H 9.374862 7.323273 9.420971 4.962056 8.060883 40 H 7.074388 6.435643 7.516007 2.703923 5.604451 41 H 3.371237 5.058371 4.092856 3.176176 4.531346 42 H 3.392055 7.731610 4.620673 6.934203 6.071407 43 H 2.137772 7.853155 3.941027 6.552816 4.572760 44 H 2.797182 5.163288 2.684645 3.641765 2.565300 45 H 4.096320 4.613316 3.793169 2.552739 3.055567 46 H 4.260214 7.309943 6.158318 2.615844 3.063795 47 H 4.433370 8.529718 6.746028 3.862732 2.517317 48 H 3.079701 7.765156 5.621493 3.717412 2.482354 36 37 38 39 40 36 H 0.000000 37 H 2.325281 0.000000 38 H 4.727135 2.462609 0.000000 39 H 6.303911 4.963928 4.307870 0.000000 40 H 4.757006 4.302231 4.962792 2.477806 0.000000 41 H 8.185544 8.731647 9.991464 7.244109 5.378359 42 H 11.087131 12.183564 13.834498 11.495398 9.443614 43 H 9.714829 11.113842 13.068103 11.479133 9.188852 44 H 5.966263 7.010660 8.964582 8.253936 6.075414 45 H 4.771207 5.427093 7.243113 6.627941 4.575952 46 H 5.814036 6.861118 8.425052 6.308703 3.967645 47 H 5.432783 7.012334 8.900967 7.515272 5.116733 48 H 6.732123 8.111725 9.907607 8.018153 5.634621 41 42 43 44 45 41 H 0.000000 42 H 4.293567 0.000000 43 H 4.956559 2.523310 0.000000 44 H 4.465421 5.956700 4.509614 0.000000 45 H 4.539770 7.164222 6.067538 1.773155 0.000000 46 H 3.523775 6.455240 6.092920 4.758933 4.400479 47 H 4.916853 6.925668 6.014475 4.911676 4.844853 48 H 3.562838 5.188393 4.586335 4.420341 4.745570 46 47 48 46 H 0.000000 47 H 1.776106 0.000000 48 H 1.774224 1.773333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327079 0.0737532 0.0661754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8674405776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8130352695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000355 -0.000113 0.000116 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 3.89D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3484 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358856 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 -0.000000233 -0.000003391 0.000002332 2 9 0.000003396 -0.000003471 -0.000003067 3 9 0.000009956 0.000000884 -0.000004439 4 8 0.000007420 0.000001258 -0.000004995 5 7 -0.000006153 0.000010512 -0.000000909 6 7 0.000003997 0.000000625 0.000008457 7 7 -0.000000479 0.000004840 0.000000580 8 7 -0.000011670 0.000004368 -0.000010239 9 7 -0.000007175 0.000005345 -0.000005645 10 6 -0.000010007 -0.000002477 -0.000001386 11 6 -0.000007225 -0.000009370 0.000004907 12 6 0.000001278 -0.000012465 -0.000006746 13 6 -0.000007138 0.000008430 -0.000005517 14 6 0.000011894 0.000001683 0.000003859 15 6 0.000000237 0.000001832 0.000003428 16 6 0.000007758 -0.000012389 0.000001283 17 6 -0.000002265 -0.000000213 -0.000006095 18 6 0.000005623 -0.000004866 0.000008026 19 6 0.000011772 -0.000003442 0.000012075 20 6 0.000000567 0.000000010 -0.000003736 21 6 0.000000653 -0.000003794 -0.000005988 22 6 0.000000656 0.000000075 -0.000006238 23 6 -0.000003948 0.000001661 -0.000001037 24 6 -0.000004056 0.000003431 0.000001234 25 6 -0.000001343 0.000004438 0.000004040 26 6 0.000002907 -0.000000362 0.000001737 27 6 0.000007108 -0.000000500 0.000000064 28 6 -0.000015702 0.000005382 0.000011039 29 6 0.000009737 0.000000008 -0.000006432 30 6 0.000002367 -0.000002461 0.000002005 31 6 -0.000008761 0.000005406 0.000002805 32 1 -0.000002889 0.000004274 0.000001773 33 1 -0.000001271 0.000003854 0.000000126 34 1 -0.000000223 -0.000005446 0.000008497 35 1 -0.000001525 0.000001948 -0.000001755 36 1 -0.000001673 -0.000001767 -0.000001704 37 1 -0.000001517 -0.000002659 0.000001419 38 1 -0.000001311 -0.000001007 0.000000555 39 1 0.000001736 0.000001662 0.000000920 40 1 0.000002661 -0.000000464 -0.000000349 41 1 0.000000260 0.000002984 0.000000014 42 1 0.000000177 0.000001119 0.000001931 43 1 -0.000000956 -0.000000749 -0.000000950 44 1 -0.000001496 0.000003073 -0.000004054 45 1 -0.000000281 -0.000001248 0.000003290 46 1 0.000002517 0.000000506 -0.000000325 47 1 0.000001947 -0.000004641 -0.000002394 48 1 0.000002671 -0.000002425 -0.000002400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015702 RMS 0.000004989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013658 RMS 0.000002488 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= -2.20D-08 DEPred=-2.36D-08 R= 9.31D-01 Trust test= 9.31D-01 RLast= 1.46D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00319 0.00391 0.00747 0.00820 Eigenvalues --- 0.01007 0.01152 0.01320 0.01605 0.01640 Eigenvalues --- 0.01803 0.01886 0.02045 0.02065 0.02125 Eigenvalues --- 0.02132 0.02159 0.02167 0.02170 0.02178 Eigenvalues --- 0.02189 0.02201 0.02204 0.02217 0.02219 Eigenvalues --- 0.02229 0.02240 0.02244 0.02255 0.02325 Eigenvalues --- 0.02373 0.02454 0.02519 0.02559 0.03155 Eigenvalues --- 0.04513 0.04750 0.04857 0.05101 0.05426 Eigenvalues --- 0.05576 0.05631 0.05852 0.06029 0.06758 Eigenvalues --- 0.06824 0.08368 0.08479 0.09398 0.12565 Eigenvalues --- 0.15647 0.15741 0.15967 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16014 0.16027 0.16188 0.16383 0.16923 Eigenvalues --- 0.18850 0.19791 0.20773 0.22026 0.22352 Eigenvalues --- 0.22561 0.22942 0.23362 0.23493 0.23742 Eigenvalues --- 0.24243 0.24646 0.24780 0.24971 0.24992 Eigenvalues --- 0.25016 0.25100 0.25340 0.25836 0.26104 Eigenvalues --- 0.27209 0.28197 0.29143 0.30137 0.30414 Eigenvalues --- 0.31183 0.33097 0.34103 0.34444 0.34502 Eigenvalues --- 0.34539 0.34602 0.34804 0.34990 0.35282 Eigenvalues --- 0.35360 0.35390 0.35395 0.35433 0.35438 Eigenvalues --- 0.35648 0.35879 0.35912 0.36108 0.36625 Eigenvalues --- 0.39853 0.40993 0.41571 0.42093 0.42334 Eigenvalues --- 0.42950 0.43373 0.44923 0.45381 0.46332 Eigenvalues --- 0.46545 0.46728 0.46915 0.47016 0.47413 Eigenvalues --- 0.47722 0.47849 0.49131 0.49568 0.52344 Eigenvalues --- 0.52985 0.54035 0.54511 0.56069 0.59612 Eigenvalues --- 0.63260 0.66274 1.26107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.19315555D-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: 1.26506 -0.19052 0.01765 -0.09219 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022411 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 3.27925 0.00000 0.00002 -0.00000 0.00001 3.27926 R2 3.24081 -0.00000 -0.00000 -0.00001 -0.00001 3.24079 R3 2.56186 -0.00000 -0.00000 -0.00001 -0.00001 2.56185 R4 2.54420 0.00001 -0.00000 0.00002 0.00002 2.54422 R5 2.65508 0.00001 -0.00001 0.00003 0.00002 2.65510 R6 1.84970 0.00001 -0.00001 0.00003 0.00002 1.84972 R7 2.54949 0.00000 0.00000 0.00001 0.00001 2.54951 R8 2.54123 -0.00001 0.00000 -0.00001 -0.00001 2.54122 R9 2.72576 -0.00001 0.00001 -0.00001 -0.00001 2.72576 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00001 2.49745 R11 2.56656 -0.00000 0.00001 -0.00000 0.00000 2.56656 R12 2.49826 -0.00000 0.00000 -0.00000 -0.00000 2.49826 R13 2.46476 -0.00001 -0.00001 -0.00002 -0.00003 2.46473 R14 2.60057 0.00000 0.00000 0.00000 0.00001 2.60057 R15 2.19841 -0.00001 0.00000 -0.00001 -0.00001 2.19840 R16 2.04405 -0.00000 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 -0.00003 -0.00003 2.93706 R19 2.06076 0.00000 0.00000 0.00001 0.00001 2.06077 R20 2.06190 0.00000 -0.00000 0.00001 0.00001 2.06191 R21 2.95341 -0.00000 0.00002 -0.00002 -0.00000 2.95341 R22 2.87279 -0.00000 -0.00001 -0.00000 -0.00001 2.87277 R23 2.89695 -0.00000 -0.00001 -0.00000 -0.00002 2.89693 R24 2.83815 -0.00000 -0.00001 -0.00000 -0.00001 2.83814 R25 2.06555 0.00000 -0.00000 0.00001 0.00001 2.06556 R26 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00001 0.00001 2.06537 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00001 2.59184 R30 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77180 -0.00001 0.00000 -0.00002 -0.00001 2.77178 R32 2.70030 0.00001 -0.00000 0.00002 0.00002 2.70031 R33 2.65166 -0.00000 -0.00000 -0.00001 -0.00001 2.65165 R34 2.65126 -0.00000 0.00000 -0.00001 -0.00001 2.65126 R35 2.61887 -0.00000 0.00000 -0.00001 -0.00000 2.61887 R36 2.05118 0.00000 -0.00000 0.00000 0.00000 2.05118 R37 2.65140 -0.00000 -0.00000 -0.00001 -0.00001 2.65138 R38 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 -0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00001 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63932 0.00000 -0.00001 0.00001 0.00001 2.63933 R45 2.62199 -0.00000 -0.00000 -0.00000 -0.00001 2.62198 R46 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62253 -0.00000 0.00001 -0.00001 -0.00001 2.62252 R48 2.63026 0.00000 -0.00001 0.00001 0.00000 2.63026 R49 2.04971 -0.00000 0.00000 -0.00001 -0.00000 2.04970 R50 2.62010 0.00000 0.00001 0.00000 0.00001 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 1.56442 A2 1.85053 0.00000 0.00001 0.00002 0.00002 1.85055 A3 1.91559 0.00000 -0.00000 0.00001 0.00001 1.91560 A4 2.11236 0.00000 -0.00002 0.00001 -0.00000 2.11235 A5 2.25117 -0.00001 0.00002 -0.00003 -0.00002 2.25115 A6 1.78642 -0.00001 0.00001 -0.00003 -0.00002 1.78640 A7 1.78449 -0.00000 0.00000 -0.00001 -0.00001 1.78448 A8 1.96125 0.00000 0.00000 0.00001 0.00001 1.96126 A9 2.01068 0.00000 -0.00000 0.00002 0.00002 2.01069 A10 2.12145 -0.00000 0.00001 -0.00000 0.00000 2.12145 A11 2.15104 -0.00000 -0.00000 -0.00002 -0.00002 2.15101 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14379 0.00000 -0.00002 0.00003 0.00001 2.14380 A14 2.21180 -0.00000 0.00001 -0.00003 -0.00002 2.21179 A15 1.94255 0.00000 0.00000 0.00001 0.00001 1.94256 A16 1.90278 -0.00000 0.00000 -0.00005 -0.00005 1.90273 A17 1.86635 -0.00000 -0.00001 0.00000 -0.00001 1.86634 A18 1.93475 -0.00000 -0.00001 -0.00000 -0.00001 1.93473 A19 1.91787 0.00000 0.00001 0.00001 0.00003 1.91790 A20 1.89778 0.00000 -0.00001 0.00003 0.00003 1.89781 A21 1.91675 0.00000 0.00001 0.00000 0.00001 1.91676 A22 1.93028 0.00000 -0.00002 0.00001 -0.00001 1.93027 A23 1.87347 -0.00000 0.00000 0.00001 0.00001 1.87348 A24 1.91050 -0.00000 0.00000 -0.00003 -0.00003 1.91047 A25 1.90218 -0.00000 -0.00001 -0.00000 -0.00002 1.90217 A26 1.93020 0.00000 0.00002 0.00001 0.00003 1.93024 A27 1.93970 0.00000 -0.00001 0.00002 0.00001 1.93971 A28 1.91415 0.00000 -0.00003 0.00004 0.00001 1.91417 A29 1.89005 -0.00000 0.00001 -0.00002 -0.00001 1.89004 A30 1.91410 -0.00001 0.00003 -0.00005 -0.00002 1.91408 A31 1.90935 0.00000 -0.00000 0.00001 0.00001 1.90936 A32 1.89582 0.00000 -0.00001 0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00002 -0.00003 -0.00001 1.92139 A34 1.92880 0.00000 -0.00001 0.00002 0.00002 1.92881 A35 1.92826 0.00000 -0.00002 0.00003 0.00001 1.92827 A36 1.89767 -0.00000 0.00000 -0.00001 -0.00001 1.89766 A37 1.89451 -0.00000 0.00000 -0.00001 -0.00000 1.89451 A38 1.89242 -0.00000 -0.00000 -0.00000 -0.00001 1.89241 A39 1.98202 0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.15577 0.00000 -0.00003 0.00002 -0.00001 2.15576 A41 2.14539 -0.00000 0.00003 -0.00002 0.00001 2.14540 A42 1.92649 -0.00000 0.00000 0.00000 0.00001 1.92650 A43 2.10821 -0.00000 0.00000 -0.00001 -0.00001 2.10820 A44 2.24818 0.00000 -0.00001 0.00001 0.00000 2.24818 A45 1.99048 -0.00000 -0.00000 -0.00001 -0.00001 1.99047 A46 2.08373 -0.00000 0.00000 -0.00001 -0.00001 2.08372 A47 2.20891 0.00000 0.00000 0.00002 0.00002 2.20893 A48 2.11562 0.00000 0.00001 -0.00000 0.00000 2.11563 A49 2.08941 0.00000 -0.00000 0.00001 0.00001 2.08941 A50 2.07815 -0.00000 -0.00001 -0.00000 -0.00001 2.07814 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09787 0.00000 0.00000 0.00002 0.00002 2.09789 A53 2.07820 -0.00000 -0.00000 -0.00002 -0.00002 2.07818 A54 2.08860 0.00000 0.00000 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-0.00001 -0.00001 -0.00088 D116 3.14014 0.00000 -0.00000 0.00000 -0.00000 3.14014 D117 0.00060 0.00000 -0.00000 0.00002 0.00001 0.00061 D118 3.14112 0.00000 -0.00000 0.00002 0.00002 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 0.00000 -3.14041 D120 0.00011 0.00000 -0.00000 0.00001 0.00000 0.00012 D121 3.13080 0.00000 -0.00000 -0.00000 -0.00001 3.13080 D122 0.00050 -0.00000 0.00000 -0.00002 -0.00001 0.00048 D123 -0.00974 0.00000 0.00000 -0.00001 -0.00001 -0.00975 D124 -3.14005 -0.00000 0.00001 -0.00002 -0.00002 -3.14007 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001328 0.000006 NO RMS Displacement 0.000224 0.000004 NO Predicted change in Energy=-5.865945D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995562 7.983818 6.705990 2 9 0 -2.014635 10.796627 2.824274 3 9 0 2.463452 9.476995 0.054058 4 8 0 1.049123 8.394089 4.506981 5 7 0 1.083134 11.159552 5.095820 6 7 0 2.108319 10.874949 5.925384 7 7 0 2.701602 12.489021 4.454754 8 7 0 -0.529417 7.361453 6.476442 9 7 0 3.815162 4.265059 11.912803 10 6 0 3.051136 11.699032 5.502780 11 6 0 1.454840 12.114268 4.224777 12 6 0 -0.144539 10.403913 5.144545 13 6 0 -0.084199 9.167556 4.204651 14 6 0 -1.387731 8.321832 4.372385 15 6 0 -1.376621 7.099637 3.447088 16 6 0 -1.519709 7.873984 5.799847 17 6 0 -2.201480 7.296418 8.061712 18 6 0 -0.888171 7.035670 7.764459 19 6 0 3.016265 4.737136 11.211177 20 6 0 0.111819 6.450794 8.664091 21 6 0 -0.089618 6.417991 10.052361 22 6 0 0.857553 5.853703 10.892015 23 6 0 2.034669 5.316545 10.349416 24 6 0 2.251815 5.351083 8.964601 25 6 0 1.295070 5.914675 8.134132 26 6 0 0.062647 9.644597 2.768721 27 6 0 1.203449 9.323778 2.033184 28 6 0 1.350312 9.800936 0.738622 29 6 0 0.393829 10.600140 0.128424 30 6 0 -0.749705 10.926555 0.851677 31 6 0 -0.894310 10.448296 2.145025 32 1 0 4.024189 11.734995 5.973809 33 1 0 0.794025 12.501023 3.462164 34 1 0 0.850271 7.942109 5.352129 35 1 0 -2.242620 8.956524 4.125236 36 1 0 -2.739590 7.103983 8.979367 37 1 0 -0.985322 6.852860 10.484538 38 1 0 0.697944 5.833659 11.965132 39 1 0 3.163694 4.934462 8.549117 40 1 0 1.454337 5.936605 7.061416 41 1 0 1.972485 8.706442 2.480766 42 1 0 0.543011 10.956261 -0.885184 43 1 0 -1.530244 11.548101 0.425696 44 1 0 -0.974826 11.057072 4.873952 45 1 0 -0.276741 10.078684 6.177639 46 1 0 -0.498337 6.482826 3.650770 47 1 0 -2.273703 6.494579 3.600998 48 1 0 -1.346428 7.412728 2.400216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893039 0.000000 3 F 8.733762 5.428516 0.000000 4 O 4.622060 4.241498 4.795991 0.000000 5 N 5.414212 3.858472 5.491415 2.827662 0.000000 6 N 5.917566 5.159629 6.045896 3.047692 1.349141 7 N 7.604117 5.269304 5.338083 4.416093 2.190410 8 N 2.553801 5.229209 7.394579 2.727069 4.351092 9 N 9.344840 12.619401 13.023872 8.918861 10.073196 10 C 7.198130 5.800928 5.913661 3.990278 2.080790 11 C 6.559200 3.966717 5.036606 3.752862 1.344754 12 C 4.052568 3.005851 5.794294 2.422954 1.442409 13 C 4.016711 2.878523 4.879928 1.405017 2.474853 14 C 2.853960 2.985677 5.900335 2.441637 3.831603 15 C 3.744755 3.802985 5.648951 2.946730 5.025099 16 C 1.735310 4.200099 7.172817 2.922483 4.250341 17 C 1.714954 6.302153 9.520453 4.940387 5.874437 18 C 2.541739 6.310242 8.754640 4.026112 5.292833 19 C 8.184114 11.505109 12.134792 7.886014 9.076454 20 C 3.979967 7.583636 9.424475 4.683642 5.987355 21 C 4.700481 8.667375 10.762980 5.996078 6.958811 22 C 6.075088 9.887892 11.539864 6.874513 7.861222 23 C 6.759595 10.151647 11.112497 6.676574 7.914950 24 C 6.290277 9.249873 9.821696 5.529623 7.076128 25 C 4.972974 7.936133 8.907460 4.400479 6.065064 26 C 5.254799 2.375996 3.627858 2.357636 2.958356 27 C 6.423574 3.626455 2.351174 2.647226 3.572713 28 C 7.602501 4.082183 1.346345 4.033666 4.571914 29 C 7.848406 3.620347 2.355912 4.946496 5.046098 30 C 6.926511 2.346927 3.614111 4.796916 4.628859 31 C 5.593864 1.355671 4.073098 3.684499 3.622618 32 H 7.992766 6.875136 6.525175 4.707892 3.122788 33 H 6.729675 3.346706 4.852516 4.245424 2.133533 34 H 4.077389 4.769277 5.746980 0.978828 3.236025 35 H 2.858911 2.265051 6.244397 3.361196 4.105607 36 H 2.451096 7.214315 10.600187 6.001746 6.792848 37 H 4.426913 8.677121 11.294912 6.499658 7.201694 38 H 6.776706 10.749159 12.580326 7.893235 8.700630 39 H 7.115625 9.692982 9.658725 5.725321 7.416585 40 H 4.911110 7.321677 7.915537 3.567712 5.592900 41 H 6.561721 4.514864 2.593012 2.248490 3.694212 42 H 8.887229 4.508560 2.599711 5.991353 6.008782 43 H 7.368403 2.559790 4.514112 5.766959 5.365703 44 H 4.109091 2.313053 6.127787 3.364894 2.072420 45 H 3.472694 3.844577 6.735646 2.717880 2.046428 46 H 4.221786 4.646626 5.538373 2.603970 5.144024 47 H 3.518506 4.379273 6.626931 3.933206 5.938418 48 H 4.646017 3.475212 4.927559 3.337693 5.216104 6 7 8 9 10 6 N 0.000000 7 N 2.262735 0.000000 8 N 4.427863 6.388949 0.000000 9 N 9.080371 11.157781 7.616892 0.000000 10 C 1.321594 1.358166 5.708150 9.845613 0.000000 11 C 2.203409 1.322023 5.621079 11.237747 2.086593 12 C 2.430422 3.594997 3.343448 9.958618 3.466699 13 C 3.268524 4.342277 2.936199 9.932528 4.233655 14 C 4.599193 5.839083 2.467000 10.019252 5.690941 15 C 5.704362 6.833210 3.156468 10.327525 6.707111 16 C 4.710003 6.397446 1.304280 8.879944 5.967567 17 C 5.995344 8.000844 2.305017 7.760156 7.315813 18 C 5.205882 7.319813 1.376164 6.856120 6.510014 19 C 8.150872 10.287857 6.471215 1.163345 9.003056 20 C 5.573121 7.802928 2.454850 5.389464 6.795401 21 C 6.459670 8.716739 3.724344 4.831528 7.645419 22 C 7.172500 9.426893 4.867677 3.509023 8.247639 23 C 7.104459 9.307860 5.075048 2.592288 8.078319 24 C 6.306387 8.455246 4.238841 3.509330 7.274584 25 C 5.490379 7.664084 2.858296 4.832230 6.592918 26 C 3.957658 4.230549 4.394369 11.253223 4.541679 27 C 4.286507 4.257608 5.157140 11.402568 4.592806 28 C 5.350755 4.781362 6.512070 12.711560 5.403033 29 C 6.051424 5.254599 7.186015 13.809792 6.095288 30 C 5.823527 5.228287 6.663067 13.695329 6.056060 31 C 4.846538 4.736031 5.331316 12.482830 5.329672 32 H 2.100614 2.150656 6.333707 9.545433 1.081663 33 H 3.230935 2.150402 6.103488 12.180792 3.146721 34 H 3.242353 4.990703 1.872106 8.084165 4.356716 35 H 5.084443 6.085430 3.317754 10.924870 6.119055 36 H 6.859243 8.892544 3.348997 7.722001 8.169066 37 H 6.821561 9.039802 4.065876 5.637491 8.037182 38 H 7.992641 10.233000 5.828060 3.490027 9.038922 39 H 6.579298 8.605155 4.881120 3.490974 7.419720 40 H 5.109354 7.161321 2.511507 5.648320 6.179375 41 H 4.072624 4.328527 4.902442 10.587005 4.387670 42 H 6.988607 5.960184 8.262342 14.807688 6.902787 43 H 6.628638 5.918375 7.425713 14.614024 6.840219 44 H 3.262585 3.967661 4.052649 10.891320 4.125034 45 H 2.527090 4.201023 2.745264 9.134222 3.762410 46 H 5.590999 6.852764 2.959287 9.580499 6.575523 47 H 6.617592 7.836829 3.473065 10.541875 7.684856 48 H 6.029018 6.810024 4.157615 11.271165 6.880180 11 12 13 14 15 11 C 0.000000 12 C 2.515810 0.000000 13 C 3.324478 1.554227 0.000000 14 C 4.741789 2.544959 1.562875 0.000000 15 C 5.811067 3.913775 2.553536 1.532991 0.000000 16 C 5.413759 2.953143 2.505727 1.501877 2.481041 17 C 7.162571 4.732589 4.781314 3.914690 4.691894 18 C 6.619004 4.331513 4.226529 3.661958 4.345385 19 C 10.279587 8.882965 8.850588 8.888999 9.228215 20 C 7.320256 5.299064 5.225498 4.916114 5.463842 21 C 8.294195 6.322757 6.461877 6.129587 6.763923 22 C 9.165342 7.398785 7.522590 7.323834 7.872155 23 C 9.168230 7.597430 7.555000 7.514617 7.903066 24 C 8.297094 6.772476 6.532959 6.569634 6.831247 25 C 7.330999 5.582416 5.284358 5.209853 5.523627 26 C 3.187095 2.502803 1.520206 2.534766 3.001416 27 C 3.557121 3.558698 2.529370 3.631800 3.688183 28 C 4.185177 4.691516 3.804255 4.784231 4.697763 29 C 4.494266 5.048744 4.347002 5.135742 5.138243 30 C 4.201009 4.366703 3.844399 4.425725 4.666314 31 C 3.552370 3.092127 2.557075 3.118725 3.625122 32 H 3.131216 4.453959 5.157568 6.595689 7.552457 33 H 1.080664 2.847662 3.526268 4.801479 5.821246 34 H 4.363867 2.663309 1.921369 2.472395 3.049260 35 H 4.863380 2.745155 2.170167 1.093048 2.158210 36 H 8.080985 5.685920 5.840149 4.953277 5.697702 37 H 8.533546 6.467799 6.753283 6.299066 7.052639 38 H 9.996602 8.253327 8.482434 8.257775 8.857968 39 H 8.553929 7.242265 6.880572 7.045199 7.164715 40 H 6.797797 5.117386 4.579000 4.582307 4.736067 41 H 3.863005 3.802488 2.722931 3.875203 3.838243 42 H 5.318280 6.093886 5.431323 6.189508 6.109592 43 H 4.864595 5.049444 4.694523 5.099557 5.379707 44 H 2.728070 1.090511 2.193502 2.811334 4.225953 45 H 3.309932 1.091116 2.181722 2.753138 4.188122 46 H 5.988115 4.210874 2.772376 2.166494 1.092394 47 H 6.772889 4.711557 3.507581 2.172289 1.092949 48 H 5.768934 4.233565 2.815782 2.172010 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431960 0.000000 18 C 2.227400 1.371543 0.000000 19 C 7.726407 6.610138 5.692780 0.000000 20 C 3.590438 2.535605 1.466764 4.226119 0.000000 21 C 4.716879 3.032207 2.500742 3.716805 1.403192 22 C 5.971858 4.410184 3.771764 2.451249 2.424105 23 C 6.314481 5.205617 4.263846 1.428943 2.797176 24 C 5.532186 4.942811 3.760011 2.451208 2.424717 25 C 4.148585 3.760362 2.481901 3.717165 1.402984 26 C 3.850538 6.217392 5.715588 10.202063 6.705086 27 C 4.868803 7.214353 6.515967 10.419172 7.308531 28 C 6.129125 8.515603 7.875272 11.751251 8.693123 29 C 6.577126 8.977041 8.523966 12.809348 9.494957 30 C 5.864766 8.201838 7.933770 12.641625 9.044803 31 C 4.513971 6.830097 6.574504 11.406361 7.713011 32 H 6.758141 7.925860 7.030033 8.798634 7.104015 33 H 5.676938 7.564180 7.156090 11.192118 8.008166 34 H 2.412860 4.131820 3.108560 7.020814 3.706538 35 H 2.121042 4.272410 4.332224 9.781088 5.694144 36 H 3.491469 1.081056 2.215495 6.611566 2.942208 37 H 4.824375 2.746975 2.727946 4.584429 2.163193 38 H 6.862336 5.077698 4.648252 2.673092 3.408999 39 H 6.175235 5.882303 4.631238 2.673432 3.409754 40 H 3.766953 4.026746 2.681335 4.593350 2.152978 41 H 4.889243 7.110352 6.236365 9.647018 6.839849 42 H 7.644925 10.048564 9.603939 13.824487 10.567583 43 H 6.510050 8.765621 8.638967 13.542031 9.825989 44 H 3.359498 5.080257 4.953203 9.799532 6.063312 45 H 2.558983 3.872384 3.485940 8.044410 4.415315 46 H 2.756276 4.797816 4.168939 8.518194 5.050417 47 H 2.702999 4.532784 4.421186 9.433302 5.597101 48 H 3.435154 5.726883 5.396970 10.189452 6.502918 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.411228 1.403051 0.000000 24 C 2.793533 2.431362 1.402163 0.000000 25 C 2.418738 2.793037 2.410861 1.386605 0.000000 26 C 7.967784 8.999481 8.949181 7.849563 6.649723 27 C 8.626867 9.520502 9.268687 8.057662 6.989417 28 C 10.013165 10.904809 10.627581 9.395777 8.354619 29 C 10.780010 11.772790 11.622280 10.444267 9.319720 30 C 10.267203 11.363340 11.376818 10.291479 9.073819 31 C 8.911614 10.034398 10.110679 9.076690 7.824098 32 H 7.863112 8.294934 8.018767 7.269145 6.781682 33 H 9.011926 9.969634 10.029465 9.139125 8.090632 34 H 5.029763 5.920459 5.767952 4.661298 3.471005 35 H 6.797822 8.063987 8.383620 7.524534 6.151370 36 H 2.940111 4.261556 5.278780 5.290274 4.290380 37 H 1.085437 2.135543 3.390998 3.878738 3.406581 38 H 2.149509 1.085107 2.159810 3.413295 3.878103 39 H 3.878742 3.413570 2.159112 1.085229 2.150531 40 H 3.400189 3.877695 3.395911 2.144976 1.084697 41 H 8.174248 8.951553 8.568018 7.305927 6.341404 42 H 11.858584 12.838904 12.658897 11.461077 10.360080 43 H 11.003005 12.152020 12.248311 11.208029 9.956801 44 H 7.008608 8.163930 8.484776 7.726767 6.498111 45 H 5.333776 6.431363 6.739756 6.042430 4.861834 46 H 6.414954 7.393908 7.255908 6.089416 4.862062 47 H 6.811474 7.960805 8.092650 7.110283 5.798425 48 H 7.818210 8.910598 8.889072 7.764592 6.488411 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409114 1.387494 0.000000 29 C 2.827351 2.431603 1.387778 0.000000 30 C 2.445075 2.789205 2.385345 1.391874 0.000000 31 C 1.396673 2.382780 2.726788 2.397714 1.386503 32 H 5.507828 5.412860 6.188488 6.973946 7.048395 33 H 3.029018 3.507776 3.875255 3.858411 3.417117 34 H 3.192618 3.612360 4.998973 5.878823 5.632131 35 H 2.761853 4.048080 5.009127 5.062296 4.101951 36 H 7.271820 8.290024 9.587009 10.019012 9.199513 37 H 8.271993 9.073122 10.446494 11.099246 10.461478 38 H 9.975010 10.539453 11.924740 12.763991 12.310246 39 H 8.075570 8.097286 9.379486 10.520462 10.510492 40 H 5.840653 6.067866 7.410911 8.422565 8.265486 41 H 2.147215 1.082982 2.149438 3.407602 3.872099 42 H 3.911807 3.408526 2.150176 1.084656 2.165337 43 H 3.413268 3.873592 3.383506 2.165424 1.084906 44 H 2.739239 3.977330 4.907658 4.960044 4.030683 45 H 3.453163 4.465127 5.683956 6.108566 5.413728 46 H 3.330091 3.685603 4.786227 5.491370 5.257835 47 H 4.009217 4.748999 5.679673 6.002509 5.433575 48 H 2.665057 3.207601 3.966969 4.283588 3.886004 31 32 33 34 35 31 C 0.000000 32 H 6.364496 0.000000 33 H 2.966314 4.162826 0.000000 34 H 4.428324 4.984599 4.935467 0.000000 35 H 2.822155 7.100001 4.714271 3.478546 0.000000 36 H 7.829286 8.730885 8.488463 5.171693 5.219336 37 H 9.082011 8.323288 9.185944 5.558551 6.815198 38 H 10.966525 9.043540 10.805714 6.942664 8.936620 39 H 9.374548 7.322561 9.420471 4.961713 8.060766 40 H 7.074065 6.434932 7.515465 2.703443 5.604334 41 H 3.371244 5.057961 4.092768 3.176208 4.531438 42 H 3.392062 7.731158 4.620468 6.934233 6.071490 43 H 2.137774 7.852911 3.940866 6.552845 4.572783 44 H 2.797166 5.163275 2.684581 3.641789 2.565186 45 H 4.096338 4.613341 3.793162 2.552758 3.055533 46 H 4.260166 7.309926 6.158285 2.615889 3.063793 47 H 4.433335 8.529691 6.745932 3.862772 2.517333 48 H 3.079644 7.765055 5.621390 3.717462 2.482370 36 37 38 39 40 36 H 0.000000 37 H 2.325093 0.000000 38 H 4.727067 2.462583 0.000000 39 H 6.304022 4.963914 4.307858 0.000000 40 H 4.757134 4.302235 4.962778 2.477791 0.000000 41 H 8.185556 8.731824 9.991523 7.243735 5.377995 42 H 11.087149 12.183771 13.834583 11.495046 9.443299 43 H 9.714833 11.114069 13.068216 11.478817 9.188547 44 H 5.966216 7.011004 8.964767 8.253516 6.074949 45 H 4.771179 5.427468 7.243295 6.627482 4.575425 46 H 5.814034 6.861084 8.425030 6.308860 3.967846 47 H 5.432796 7.012233 8.900913 7.515526 5.117040 48 H 6.732121 8.111727 9.907601 8.018229 5.634715 41 42 43 44 45 41 H 0.000000 42 H 4.293565 0.000000 43 H 4.956556 2.523305 0.000000 44 H 4.465360 5.956646 4.509610 0.000000 45 H 4.539707 7.164189 6.067562 1.773179 0.000000 46 H 3.523966 6.455300 6.092860 4.758881 4.400496 47 H 4.917048 6.925771 6.014429 4.911602 4.844867 48 H 3.563056 5.188493 4.586265 4.420261 4.745575 46 47 48 46 H 0.000000 47 H 1.776102 0.000000 48 H 1.774221 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327107 0.0737552 0.0661754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8836817140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8292753363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000024 -0.000055 0.000088 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 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000442 -0.000003643 -0.000001173 2 9 0.000000487 -0.000001398 -0.000001238 3 9 0.000004958 0.000001610 -0.000000463 4 8 0.000005339 0.000002888 -0.000004642 5 7 -0.000005828 0.000001294 0.000002892 6 7 0.000001007 0.000001157 -0.000001033 7 7 -0.000001158 -0.000000027 0.000002307 8 7 -0.000003402 -0.000001507 -0.000001434 9 7 -0.000000704 0.000001628 -0.000000430 10 6 -0.000000752 0.000005816 0.000003492 11 6 -0.000006076 -0.000001562 0.000001839 12 6 -0.000000899 0.000000432 -0.000001743 13 6 -0.000004119 -0.000002477 0.000003701 14 6 0.000006678 0.000002335 -0.000000904 15 6 -0.000001495 -0.000001963 -0.000002059 16 6 -0.000001471 -0.000000228 0.000000327 17 6 0.000001121 -0.000001105 -0.000002807 18 6 0.000000776 -0.000004431 0.000003971 19 6 0.000000429 0.000002643 0.000003300 20 6 -0.000000573 0.000000759 -0.000003391 21 6 -0.000000568 -0.000003100 0.000000535 22 6 -0.000002415 0.000000966 -0.000000804 23 6 0.000002291 -0.000001082 -0.000000243 24 6 -0.000000813 0.000001592 0.000000557 25 6 0.000002482 0.000001522 0.000000157 26 6 0.000002045 -0.000001997 -0.000002095 27 6 0.000002311 -0.000000149 0.000001503 28 6 -0.000004024 0.000004544 0.000002605 29 6 0.000004008 -0.000000035 -0.000001833 30 6 0.000000430 -0.000001204 0.000002592 31 6 -0.000001880 0.000001783 -0.000002192 32 1 -0.000002499 0.000003041 0.000002624 33 1 -0.000001240 0.000001656 0.000000663 34 1 -0.000002794 0.000001295 0.000000587 35 1 0.000000798 -0.000001451 -0.000001504 36 1 -0.000001618 -0.000002468 -0.000002455 37 1 -0.000000650 -0.000002653 0.000000008 38 1 -0.000001428 -0.000000822 0.000000220 39 1 0.000001947 0.000001790 0.000000635 40 1 0.000002279 -0.000000586 0.000001283 41 1 0.000001002 0.000002182 0.000001425 42 1 0.000001096 0.000001075 0.000000938 43 1 -0.000000418 -0.000000772 -0.000000272 44 1 -0.000002584 -0.000001318 -0.000000705 45 1 -0.000002296 -0.000001192 -0.000000383 46 1 0.000004165 -0.000000457 -0.000000362 47 1 0.000003787 -0.000002074 -0.000002046 48 1 0.000002710 -0.000002307 -0.000001953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006678 RMS 0.000002287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006259 RMS 0.000001232 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= -6.63D-09 DEPred=-5.87D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.80D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00321 0.00375 0.00571 0.00813 Eigenvalues --- 0.00991 0.01150 0.01380 0.01602 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 0.02478 0.02533 0.02584 0.03198 Eigenvalues --- 0.04510 0.04787 0.04860 0.05115 0.05457 Eigenvalues --- 0.05581 0.05632 0.05920 0.06046 0.06727 Eigenvalues --- 0.06834 0.08313 0.08513 0.09470 0.12544 Eigenvalues --- 0.15321 0.15721 0.15881 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16020 0.16040 0.16175 0.16700 0.16876 Eigenvalues --- 0.18860 0.19549 0.20974 0.22030 0.22207 Eigenvalues --- 0.22486 0.22971 0.23318 0.23490 0.23799 Eigenvalues --- 0.24044 0.24625 0.24901 0.24953 0.25001 Eigenvalues --- 0.25009 0.25148 0.25474 0.25846 0.26023 Eigenvalues --- 0.27260 0.28419 0.29401 0.30146 0.30505 Eigenvalues --- 0.31453 0.33213 0.34436 0.34447 0.34530 Eigenvalues --- 0.34588 0.34747 0.34779 0.35012 0.35291 Eigenvalues --- 0.35360 0.35389 0.35422 0.35428 0.35468 Eigenvalues --- 0.35646 0.35887 0.35915 0.36392 0.36638 Eigenvalues --- 0.40254 0.41063 0.41605 0.42132 0.42330 Eigenvalues --- 0.42995 0.43935 0.45278 0.45450 0.46384 Eigenvalues --- 0.46596 0.46802 0.47001 0.47269 0.47506 Eigenvalues --- 0.47755 0.47880 0.49469 0.50508 0.52333 Eigenvalues --- 0.52623 0.53845 0.54276 0.55974 0.59656 Eigenvalues --- 0.64438 0.66792 1.26025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.50906559D-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: 1.61202 -0.61202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019850 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 3.27926 -0.00000 0.00001 -0.00001 0.00000 3.27926 R2 3.24079 0.00000 -0.00001 0.00000 -0.00001 3.24079 R3 2.56185 -0.00000 -0.00001 0.00000 -0.00001 2.56184 R4 2.54422 0.00000 0.00001 0.00000 0.00001 2.54424 R5 2.65510 -0.00000 0.00001 -0.00001 0.00000 2.65510 R6 1.84972 0.00000 0.00001 -0.00001 0.00001 1.84972 R7 2.54951 0.00000 0.00001 0.00000 0.00001 2.54952 R8 2.54122 -0.00000 -0.00001 0.00000 -0.00001 2.54121 R9 2.72576 0.00000 -0.00000 0.00001 0.00000 2.72576 R10 2.49745 0.00000 -0.00000 0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49826 0.00000 -0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 -0.00002 0.00001 -0.00001 2.46472 R14 2.60057 0.00000 0.00000 0.00000 0.00001 2.60058 R15 2.19840 -0.00000 -0.00000 0.00000 -0.00000 2.19840 R16 2.04405 0.00000 -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 2.06077 0.00000 0.00001 -0.00000 0.00000 2.06077 R20 2.06191 -0.00000 0.00001 -0.00000 0.00000 2.06191 R21 2.95341 -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 2.06556 0.00000 0.00001 -0.00000 0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00001 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59184 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 -0.00001 0.00001 0.00000 2.77178 R32 2.70031 -0.00000 0.00001 -0.00001 0.00000 2.70031 R33 2.65165 0.00000 -0.00001 0.00001 0.00000 2.65165 R34 2.65126 0.00000 -0.00001 0.00001 0.00000 2.65126 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65138 0.00000 -0.00001 0.00000 -0.00000 2.65138 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 -0.00000 0.00000 -0.00000 2.64970 R40 2.62030 -0.00000 -0.00000 0.00000 -0.00000 2.62030 R41 2.05079 0.00000 -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 0.00000 0.00000 0.00000 2.63933 R45 2.62198 0.00000 -0.00001 0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R47 2.62252 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00001 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 A1 1.56442 0.00000 -0.00000 -0.00000 -0.00000 1.56442 A2 1.85055 -0.00001 0.00002 -0.00005 -0.00003 1.85052 A3 1.91560 -0.00000 0.00001 -0.00001 -0.00000 1.91559 A4 2.11235 0.00000 -0.00000 0.00002 0.00001 2.11237 A5 2.25115 -0.00000 -0.00001 -0.00001 -0.00002 2.25114 A6 1.78640 0.00000 -0.00001 0.00001 0.00000 1.78640 A7 1.78448 0.00000 -0.00001 0.00001 -0.00000 1.78448 A8 1.96126 0.00000 0.00001 0.00001 0.00001 1.96127 A9 2.01069 -0.00000 0.00001 -0.00001 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00001 2.12146 A11 2.15101 0.00000 -0.00001 0.00001 -0.00000 2.15101 A12 1.92757 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 1.90273 -0.00000 -0.00003 0.00002 -0.00001 1.90272 A17 1.86634 -0.00000 -0.00000 0.00001 0.00001 1.86635 A18 1.93473 -0.00000 -0.00001 -0.00000 -0.00001 1.93472 A19 1.91790 -0.00000 0.00002 -0.00002 0.00000 1.91790 A20 1.89781 0.00000 0.00002 -0.00001 0.00000 1.89781 A21 1.91676 0.00000 0.00001 -0.00000 0.00000 1.91677 A22 1.93027 0.00000 -0.00000 -0.00000 -0.00001 1.93027 A23 1.87348 -0.00000 0.00001 -0.00001 -0.00001 1.87347 A24 1.91047 -0.00000 -0.00002 0.00000 -0.00002 1.91045 A25 1.90217 0.00000 -0.00001 0.00002 0.00001 1.90217 A26 1.93024 -0.00000 0.00002 -0.00000 0.00001 1.93025 A27 1.93971 -0.00000 0.00001 0.00000 0.00001 1.93971 A28 1.91417 0.00000 0.00001 -0.00000 0.00001 1.91417 A29 1.89004 -0.00000 -0.00000 -0.00000 -0.00001 1.89003 A30 1.91408 -0.00000 -0.00001 0.00000 -0.00001 1.91407 A31 1.90936 0.00000 0.00001 0.00000 0.00001 1.90936 A32 1.89582 -0.00000 -0.00000 0.00000 -0.00000 1.89581 A33 1.92139 -0.00000 -0.00000 -0.00000 -0.00001 1.92138 A34 1.92881 0.00000 0.00001 -0.00000 0.00001 1.92882 A35 1.92827 0.00000 0.00000 0.00001 0.00002 1.92828 A36 1.89766 0.00000 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2.08861 A55 2.10154 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09300 -0.00000 -0.00000 0.00000 0.00000 2.09300 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 0.00000 2.09350 A59 2.09721 -0.00000 -0.00001 0.00000 -0.00001 2.09721 A60 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A61 2.09300 -0.00000 -0.00000 0.00000 -0.00000 2.09300 A62 2.10193 -0.00000 -0.00000 -0.00000 -0.00000 2.10193 A63 2.10715 0.00000 0.00000 0.00000 0.00001 2.10716 A64 2.08251 0.00000 0.00000 0.00001 0.00001 2.08252 A65 2.09349 -0.00000 -0.00001 -0.00001 -0.00002 2.09347 A66 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10011 A67 2.13671 0.00000 -0.00000 0.00000 0.00000 2.13672 A68 2.04573 0.00000 0.00000 -0.00000 0.00000 2.04573 A69 2.09383 -0.00000 -0.00000 -0.00000 -0.00001 2.09382 A70 2.08746 -0.00000 0.00001 -0.00000 0.00000 2.08746 A71 2.10189 0.00000 -0.00000 0.00000 0.00000 2.10189 A72 2.07051 -0.00000 -0.00000 -0.00000 -0.00001 2.07050 A73 2.07697 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0.00006 -0.82701 D7 -2.93424 0.00000 -0.00001 0.00006 0.00005 -2.93419 D8 0.00848 0.00000 -0.00001 0.00005 0.00004 0.00852 D9 3.06137 0.00000 -0.00008 0.00005 -0.00003 3.06134 D10 -0.01005 -0.00000 -0.00000 -0.00001 -0.00002 -0.01007 D11 3.13971 -0.00000 0.00002 -0.00002 -0.00000 3.13970 D12 -3.05384 0.00000 0.00008 -0.00002 0.00006 -3.05378 D13 0.09592 0.00000 0.00010 -0.00003 0.00007 0.09600 D14 -1.55487 0.00000 0.00003 0.00008 0.00011 -1.55475 D15 2.58886 0.00000 0.00006 0.00007 0.00012 2.58899 D16 0.53995 0.00000 0.00005 0.00007 0.00012 0.54008 D17 1.47927 -0.00000 -0.00006 0.00008 0.00002 1.47929 D18 -0.66019 -0.00000 -0.00003 0.00007 0.00004 -0.66015 D19 -2.70910 -0.00000 -0.00004 0.00007 0.00004 -2.70906 D20 -0.00448 -0.00000 0.00002 -0.00007 -0.00006 -0.00454 D21 3.12922 0.00000 -0.00001 0.00001 -0.00001 3.12921 D22 -0.00126 0.00000 -0.00002 0.00007 0.00005 -0.00121 D23 -3.13480 -0.00000 0.00001 -0.00001 -0.00000 -3.13481 D24 0.00670 -0.00000 0.00001 -0.00003 -0.00002 0.00668 D25 3.13972 -0.00000 -0.00001 -0.00002 -0.00003 3.13969 D26 -0.00881 0.00000 0.00001 0.00000 0.00001 -0.00880 D27 3.13443 0.00000 -0.00004 0.00010 0.00007 3.13450 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 0.94406 -0.00000 0.00006 -0.00005 0.00001 0.94407 D31 3.06637 0.00000 0.00004 -0.00005 -0.00000 3.06637 D32 -1.10372 0.00000 0.00005 -0.00004 0.00001 -1.10371 D33 3.06498 -0.00000 0.00002 -0.00002 -0.00000 3.06498 D34 -1.09590 0.00000 0.00001 -0.00003 -0.00002 -1.09591 D35 1.01720 0.00000 0.00001 -0.00002 -0.00001 1.01719 D36 -1.11997 -0.00000 0.00004 -0.00005 -0.00001 -1.11998 D37 1.00234 0.00000 0.00003 -0.00005 -0.00002 1.00231 D38 3.11543 -0.00000 0.00004 -0.00005 -0.00001 3.11542 D39 -1.04035 0.00000 -0.00003 0.00003 0.00000 -1.04035 D40 1.07900 0.00000 -0.00003 0.00003 0.00000 1.07900 D41 -3.13802 0.00000 -0.00004 0.00003 -0.00000 -3.13802 D42 3.12868 0.00000 -0.00002 0.00004 0.00001 3.12869 D43 -1.03515 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0.00001 0.00002 -0.01071 D80 3.11114 0.00000 0.00002 0.00001 0.00003 3.11117 D81 -3.13638 -0.00000 -0.00001 0.00000 -0.00001 -3.13639 D82 -0.00363 -0.00000 -0.00002 -0.00000 -0.00002 -0.00365 D83 0.00731 -0.00000 -0.00001 -0.00001 -0.00002 0.00729 D84 3.14006 -0.00000 -0.00001 -0.00002 -0.00003 3.14003 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 -3.11523 -0.00000 -0.00001 -0.00001 -0.00002 -3.11525 D88 0.01634 -0.00000 -0.00001 -0.00000 -0.00001 0.01633 D89 3.13835 0.00000 -0.00001 0.00001 0.00000 3.13835 D90 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D91 0.00673 -0.00000 -0.00001 0.00000 -0.00001 0.00672 D92 -3.13111 -0.00000 -0.00001 -0.00001 -0.00002 -3.13113 D93 3.14147 0.00000 0.00001 -0.00001 0.00000 3.14147 D94 0.00375 -0.00000 0.00001 -0.00001 0.00000 0.00375 D95 -0.00388 0.00000 0.00001 0.00000 0.00001 -0.00387 D96 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D97 -0.00009 -0.00000 0.00000 0.00000 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0.00001 -0.00088 D116 3.14014 0.00000 -0.00000 0.00001 0.00001 3.14015 D117 0.00061 -0.00000 0.00001 -0.00001 -0.00000 0.00061 D118 3.14113 -0.00000 0.00001 -0.00001 0.00000 3.14114 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D121 3.13080 -0.00000 -0.00000 -0.00000 -0.00001 3.13079 D122 0.00048 -0.00000 -0.00001 -0.00000 -0.00001 0.00047 D123 -0.00975 -0.00000 -0.00001 -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 0.001296 0.000006 NO RMS Displacement 0.000199 0.000004 NO Predicted change in Energy=-2.158783D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995499 7.984057 6.706111 2 9 0 -2.014624 10.796625 2.824194 3 9 0 2.463482 9.476885 0.054060 4 8 0 1.049142 8.394161 4.507009 5 7 0 1.083115 11.159670 5.095750 6 7 0 2.108368 10.875052 5.925235 7 7 0 2.701549 12.489134 4.454576 8 7 0 -0.529411 7.361508 6.476513 9 7 0 3.815111 4.264790 11.912758 10 6 0 3.051143 11.699163 5.502595 11 6 0 1.454768 12.114381 4.224684 12 6 0 -0.144538 10.403999 5.144496 13 6 0 -0.084186 9.167611 4.204652 14 6 0 -1.387705 8.321893 4.372450 15 6 0 -1.376609 7.099641 3.447225 16 6 0 -1.519671 7.874115 5.799938 17 6 0 -2.201441 7.296589 8.061809 18 6 0 -0.888155 7.035732 7.764538 19 6 0 3.016216 4.736918 11.211167 20 6 0 0.111813 6.450772 8.664140 21 6 0 -0.089762 6.417625 10.052383 22 6 0 0.857393 5.853279 10.892013 23 6 0 2.034636 5.316390 10.349428 24 6 0 2.251916 5.351254 8.964642 25 6 0 1.295188 5.914907 8.134196 26 6 0 0.062655 9.644585 2.768701 27 6 0 1.203466 9.323743 2.033186 28 6 0 1.350330 9.800853 0.738607 29 6 0 0.393853 10.600023 0.128364 30 6 0 -0.749686 10.926463 0.851600 31 6 0 -0.894299 10.448262 2.144967 32 1 0 4.024229 11.735129 5.973557 33 1 0 0.793910 12.501154 3.462117 34 1 0 0.850250 7.942192 5.352157 35 1 0 -2.242597 8.956575 4.125279 36 1 0 -2.739559 7.104212 8.979471 37 1 0 -0.985569 6.852262 10.484580 38 1 0 0.697664 5.832973 11.965108 39 1 0 3.163887 4.934835 8.549159 40 1 0 1.454572 5.937066 7.061503 41 1 0 1.972501 8.706429 2.480796 42 1 0 0.543035 10.956102 -0.885258 43 1 0 -1.530229 11.547986 0.425589 44 1 0 -0.974834 11.057135 4.873865 45 1 0 -0.276747 10.078807 6.177603 46 1 0 -0.498305 6.482860 3.650921 47 1 0 -2.273669 6.494569 3.601199 48 1 0 -1.346452 7.412652 2.400327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893049 0.000000 3 F 8.733773 5.428516 0.000000 4 O 4.622051 4.241504 4.795977 0.000000 5 N 5.414137 3.858465 5.491431 2.827687 0.000000 6 N 5.917523 5.159618 6.045798 3.047646 1.349146 7 N 7.604044 5.269252 5.338057 4.416107 2.190412 8 N 2.553796 5.229275 7.394601 2.727113 4.351182 9 N 9.344867 12.619535 13.023884 8.918936 10.073469 10 C 7.198079 5.800896 5.913577 3.990268 2.080795 11 C 6.559111 3.966678 5.036665 3.752903 1.344751 12 C 4.052498 3.005857 5.794294 2.422955 1.442411 13 C 4.016695 2.878530 4.879926 1.405019 2.474863 14 C 2.853963 2.985703 5.900351 2.441629 3.831592 15 C 3.744775 3.803015 5.648995 2.946725 5.025109 16 C 1.735312 4.200130 7.172829 2.922483 4.250324 17 C 1.714951 6.302202 9.520464 4.940401 5.874454 18 C 2.541749 6.310328 8.754666 4.026158 5.292939 19 C 8.184141 11.505247 12.134819 7.886098 9.076726 20 C 3.979978 7.583741 9.424498 4.683704 5.987533 21 C 4.700484 8.667609 10.763112 5.996247 6.959227 22 C 6.075094 9.888117 11.539986 6.874673 7.861642 23 C 6.759620 10.151779 11.112525 6.676656 7.915203 24 C 6.290308 9.249893 9.821612 5.529597 7.076165 25 C 4.973008 7.936129 8.907367 4.400423 6.065037 26 C 5.254794 2.375997 3.627860 2.357633 2.958375 27 C 6.423574 3.626455 2.351176 2.647214 3.572732 28 C 7.602505 4.082175 1.346353 4.033652 4.571923 29 C 7.848423 3.620347 2.355913 4.946490 5.046109 30 C 6.926523 2.346924 3.614111 4.796910 4.628861 31 C 5.593870 1.355667 4.073102 3.684499 3.622622 32 H 7.992732 6.875101 6.525032 4.707864 3.122795 33 H 6.729583 3.346674 4.852682 4.245508 2.133536 34 H 4.077343 4.769265 5.746967 0.978831 3.236069 35 H 2.858907 2.265077 6.244415 3.361186 4.105582 36 H 2.451081 7.214352 10.600196 6.001761 6.792854 37 H 4.426918 8.677468 11.295146 6.499912 7.202271 38 H 6.776701 10.749449 12.580512 7.893445 8.701170 39 H 7.115660 9.692924 9.658545 5.725213 7.416484 40 H 4.911171 7.321572 7.915331 3.567510 5.592653 41 H 6.561717 4.514865 2.593012 2.248476 3.694237 42 H 8.887247 4.508557 2.599715 5.991346 6.008792 43 H 7.368417 2.559783 4.514113 5.766954 5.365703 44 H 4.109017 2.313045 6.127782 3.364891 2.072414 45 H 3.472595 3.844584 6.735647 2.717885 2.046435 46 H 4.221819 4.646640 5.538391 2.603949 5.144024 47 H 3.518535 4.379330 6.626991 3.933194 5.938422 48 H 4.646035 3.475253 4.927638 3.337714 5.216152 6 7 8 9 10 6 N 0.000000 7 N 2.262734 0.000000 8 N 4.427954 6.389044 0.000000 9 N 9.080692 11.158151 7.616909 0.000000 10 C 1.321593 1.358166 5.708251 9.846001 0.000000 11 C 2.203407 1.322026 5.621166 11.238051 2.086594 12 C 2.430438 3.594995 3.343523 9.958819 3.466708 13 C 3.268494 4.342268 2.936253 9.932627 4.233639 14 C 4.599162 5.839062 2.466999 10.019262 5.690918 15 C 5.704325 6.833210 3.156407 10.327419 6.707096 16 C 4.709988 6.397429 1.304275 8.879960 5.967558 17 C 5.995398 8.000873 2.305009 7.760188 7.315864 18 C 5.206012 7.319933 1.376168 6.856133 6.510150 19 C 8.151193 10.288216 6.471236 1.163344 9.003436 20 C 5.573336 7.803138 2.454856 5.389476 6.795633 21 C 6.460169 8.717229 3.724387 4.831535 7.645947 22 C 7.173007 9.427412 4.867713 3.509033 8.248196 23 C 7.104761 9.308185 5.075068 2.592288 8.078667 24 C 6.306420 8.455306 4.238831 3.509327 7.274646 25 C 5.490338 7.664067 2.858274 4.832229 6.592899 26 C 3.957613 4.230531 4.394411 11.253306 4.541644 27 C 4.286427 4.257591 5.157168 11.402616 4.592747 28 C 5.350666 4.781325 6.512096 12.711600 5.402954 29 C 6.051357 5.254552 7.186056 13.809857 6.095216 30 C 5.823477 5.228231 6.663113 13.695418 6.055998 31 C 4.846502 4.735987 5.331368 12.482933 5.329627 32 H 2.100618 2.150653 6.333812 9.545879 1.081664 33 H 3.230938 2.150397 6.103583 12.181079 3.146719 34 H 3.242368 4.990756 1.872120 8.084254 4.356764 35 H 5.084416 6.085391 3.317762 10.924903 6.119025 36 H 6.859299 8.892565 3.348993 7.722059 8.169117 37 H 6.822236 9.040470 4.065958 5.637485 8.037889 38 H 7.993292 10.233676 5.828106 3.490045 9.039642 39 H 6.579155 8.605045 4.881092 3.490967 7.419596 40 H 5.109037 7.161049 2.511461 5.648304 6.179077 41 H 4.072536 4.328531 4.902461 10.587034 4.387618 42 H 6.988537 5.960134 8.262380 14.807747 6.902710 43 H 6.628600 5.918314 7.425760 14.614126 6.840162 44 H 3.262616 3.967646 4.052720 10.891535 4.125044 45 H 2.527146 4.201041 2.745342 9.134446 3.762451 46 H 5.590939 6.852756 2.959216 9.580363 6.575492 47 H 6.617554 7.836827 3.472960 10.541687 7.684838 48 H 6.029010 6.810060 4.157579 11.271075 6.880195 11 12 13 14 15 11 C 0.000000 12 C 2.515799 0.000000 13 C 3.324491 1.554221 0.000000 14 C 4.741778 2.544933 1.562868 0.000000 15 C 5.811090 3.913759 2.553538 1.532992 0.000000 16 C 5.413739 2.953118 2.505730 1.501879 2.481035 17 C 7.162577 4.732606 4.781333 3.914688 4.691858 18 C 6.619104 4.331606 4.226590 3.661969 4.345327 19 C 10.279884 8.883168 8.850694 8.889016 9.228118 20 C 7.320434 5.299208 5.225577 4.916121 5.463756 21 C 8.294618 6.323095 6.462075 6.129643 6.763818 22 C 9.165781 7.399113 7.522777 7.323880 7.872043 23 C 9.168501 7.597623 7.555102 7.514634 7.902973 24 C 8.297140 6.772498 6.532951 6.569608 6.831174 25 C 7.330978 5.582389 5.284323 5.209820 5.523567 26 C 3.187125 2.502807 1.520205 2.534772 3.001436 27 C 3.557173 3.558696 2.529366 3.631808 3.688214 28 C 4.185218 4.691511 3.804248 4.784243 4.697803 29 C 4.494293 5.048750 4.347005 5.135767 5.138293 30 C 4.201008 4.366707 3.844400 4.425748 4.666355 31 C 3.552365 3.092131 2.557079 3.118746 3.625157 32 H 3.131217 4.453973 5.157543 6.595662 7.552428 33 H 1.080664 2.847656 3.526318 4.801497 5.821316 34 H 4.363921 2.663310 1.921351 2.472335 3.049190 35 H 4.863345 2.745121 2.170155 1.093049 2.158217 36 H 8.080976 5.685926 5.840164 4.953271 5.697666 37 H 8.534133 6.468281 6.753578 6.299178 7.052551 38 H 9.997173 8.253747 8.482675 8.257841 8.857844 39 H 8.553833 7.242180 6.880488 7.045144 7.164651 40 H 6.797556 5.117183 4.578842 4.582241 4.736050 41 H 3.863074 3.802486 2.722927 3.875204 3.838266 42 H 5.318306 6.093891 5.431325 6.189533 6.109643 43 H 4.864580 5.049449 4.694523 5.099579 5.379745 44 H 2.728034 1.090513 2.193490 2.811304 4.225930 45 H 3.309924 1.091118 2.181717 2.753099 4.188090 46 H 5.988133 4.210849 2.772364 2.166490 1.092395 47 H 6.772908 4.711540 3.507584 2.172297 1.092949 48 H 5.769001 4.233582 2.815810 2.172025 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431956 0.000000 18 C 2.227409 1.371545 0.000000 19 C 7.726427 6.610168 5.692794 0.000000 20 C 3.590445 2.535617 1.466764 4.226133 0.000000 21 C 4.716916 3.032186 2.500744 3.716808 1.403193 22 C 5.971888 4.410178 3.771768 2.451252 2.424110 23 C 6.314500 5.205645 4.263859 1.428944 2.797189 24 C 5.532182 4.942856 3.760021 2.451211 2.424723 25 C 4.148576 3.760413 2.481911 3.717169 1.402986 26 C 3.850547 6.217412 5.715640 10.202154 6.705151 27 C 4.868810 7.214364 6.516002 10.419230 7.308572 28 C 6.129135 8.515615 7.875304 11.751303 8.693160 29 C 6.577150 8.977070 8.524018 12.809423 9.495015 30 C 5.864789 8.201871 7.933831 12.641721 9.044875 31 C 4.513993 6.830130 6.574571 11.406470 7.713092 32 H 6.758136 7.925933 7.030183 8.799069 7.104271 33 H 5.676932 7.564178 7.156187 11.192398 8.008334 34 H 2.412813 4.131808 3.108586 7.020910 3.706595 35 H 2.121043 4.272413 4.332246 9.781126 5.694168 36 H 3.491462 1.081056 2.215501 6.611618 2.942234 37 H 4.824450 2.746924 2.727962 4.584418 2.163202 38 H 6.862373 5.077670 4.648252 2.673097 3.409002 39 H 6.175217 5.882359 4.631247 2.673436 3.409757 40 H 3.766938 4.026829 2.681361 4.593343 2.152984 41 H 4.889244 7.110355 6.236387 9.647058 6.839875 42 H 7.644949 10.048592 9.603988 13.824557 10.567637 43 H 6.510074 8.765658 8.639032 13.542138 9.826068 44 H 3.359476 5.080281 4.953301 9.799746 6.063461 45 H 2.558937 3.872392 3.486043 8.044635 4.415482 46 H 2.756274 4.797787 4.168872 8.518068 5.050310 47 H 2.702982 4.532714 4.421074 9.433124 5.596947 48 H 3.435158 5.726854 5.396932 10.189373 6.502854 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411228 1.403050 0.000000 24 C 2.793525 2.431354 1.402162 0.000000 25 C 2.418731 2.793031 2.410862 1.386605 0.000000 26 C 7.967969 8.999657 8.949268 7.849537 6.649675 27 C 8.627021 9.520647 9.268743 8.057605 6.989342 28 C 10.013317 10.904952 10.627631 9.395713 8.354540 29 C 10.780190 11.772961 11.622353 10.444223 9.319660 30 C 10.267401 11.363529 11.376911 10.291454 9.073776 31 C 8.911820 10.034596 10.110783 9.076680 7.824067 32 H 7.863689 8.295555 8.019161 7.269219 6.781668 33 H 9.012314 9.970037 10.029720 9.139181 8.090627 34 H 5.029916 5.920609 5.768043 4.661295 3.470964 35 H 6.797906 8.064061 8.383656 7.524521 6.151348 36 H 2.940062 4.261539 5.278828 5.290359 4.290469 37 H 1.085436 2.135528 3.390989 3.878729 3.406581 38 H 2.149506 1.085108 2.159809 3.413290 3.878098 39 H 3.878735 3.413564 2.159111 1.085230 2.150529 40 H 3.400187 3.877687 3.395904 2.144964 1.084696 41 H 8.174380 8.951677 8.568056 7.305856 6.341315 42 H 11.858761 12.839071 12.658965 11.461026 10.360016 43 H 11.003214 12.152221 12.248413 11.208012 9.956766 44 H 7.008955 8.164269 8.484978 7.726800 6.498097 45 H 5.334149 6.431721 6.739973 6.042473 4.861821 46 H 6.414817 7.393761 7.255786 6.089325 4.861989 47 H 6.811251 7.960576 8.092477 7.110176 5.798345 48 H 7.818140 8.910517 8.888997 7.764525 6.488355 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409109 1.387493 0.000000 29 C 2.827355 2.431607 1.387775 0.000000 30 C 2.445074 2.789204 2.385338 1.391875 0.000000 31 C 1.396675 2.382783 2.726784 2.397719 1.386502 32 H 5.507772 5.412764 6.188365 6.973836 7.048309 33 H 3.029117 3.507923 3.875401 3.858531 3.417183 34 H 3.192600 3.612342 4.998954 5.878808 5.632112 35 H 2.761856 4.048088 5.009139 5.062324 4.101977 36 H 7.271833 8.290033 9.587017 10.019035 9.199537 37 H 8.272281 9.073376 10.446750 11.099537 10.461790 38 H 9.975246 10.539659 11.924947 12.764231 12.310505 39 H 8.075462 8.097140 9.379331 10.520326 10.510380 40 H 5.840486 6.067669 7.410717 8.422393 8.265333 41 H 2.147216 1.082980 2.149437 3.407604 3.872097 42 H 3.911810 3.408530 2.150178 1.084655 2.165337 43 H 3.413267 3.873592 3.383501 2.165426 1.084907 44 H 2.739233 3.977322 4.907646 4.960044 4.030680 45 H 3.453166 4.465125 5.683952 6.108573 5.413732 46 H 3.330089 3.685609 4.786241 5.491393 5.257852 47 H 4.009248 4.749038 5.679729 6.002585 5.433646 48 H 2.665108 3.207669 3.967045 4.283668 3.886071 31 32 33 34 35 31 C 0.000000 32 H 6.364436 0.000000 33 H 2.966361 4.162822 0.000000 34 H 4.428307 4.984642 4.935541 0.000000 35 H 2.822175 7.099972 4.714254 3.478492 0.000000 36 H 7.829310 8.730965 8.488437 5.171686 5.219329 37 H 9.082328 8.324049 9.186485 5.558771 6.815347 38 H 10.966787 9.044345 10.806237 6.942853 8.936719 39 H 9.374456 7.322426 9.420402 4.961647 8.060718 40 H 7.073924 6.434618 7.515271 2.703257 5.604275 41 H 3.371247 5.057865 4.092922 3.176196 4.531440 42 H 3.392064 7.731038 4.620584 6.934219 6.071518 43 H 2.137770 7.852833 3.940896 6.552825 4.572809 44 H 2.797158 5.163296 2.684525 3.641780 2.565142 45 H 4.096342 4.613398 3.793143 2.552765 3.055487 46 H 4.260179 7.309877 6.158355 2.615809 3.063794 47 H 4.433392 8.529659 6.745995 3.862685 2.517360 48 H 3.079704 7.765050 5.621512 3.717420 2.482385 36 37 38 39 40 36 H 0.000000 37 H 2.324933 0.000000 38 H 4.727006 2.462558 0.000000 39 H 6.304129 4.963906 4.307855 0.000000 40 H 4.757264 4.302247 4.962771 2.477771 0.000000 41 H 8.185559 8.732048 9.991704 7.243574 5.377778 42 H 11.087171 12.184061 13.834821 11.494902 9.443126 43 H 9.714860 11.114395 13.068489 11.478715 9.188406 44 H 5.966226 7.011504 8.965202 8.253445 6.074774 45 H 4.771176 5.427990 7.243743 6.627420 4.575234 46 H 5.814012 6.860960 8.424868 6.308785 3.967831 47 H 5.432727 7.011995 8.900646 7.515457 5.117059 48 H 6.732089 8.111684 9.907515 8.018159 5.634683 41 42 43 44 45 41 H 0.000000 42 H 4.293568 0.000000 43 H 4.956555 2.523305 0.000000 44 H 4.465353 5.956646 4.509608 0.000000 45 H 4.539705 7.164195 6.067567 1.773184 0.000000 46 H 3.523966 6.455324 6.092876 4.758851 4.400460 47 H 4.917071 6.925850 6.014502 4.911584 4.844824 48 H 3.563113 5.188570 4.586322 4.420265 4.745573 46 47 48 46 H 0.000000 47 H 1.776099 0.000000 48 H 1.774219 1.773332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327122 0.0737534 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 3134.8762277639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8218217165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000360 0.000003 0.000043 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 2381. 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 3.33D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3336 928. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 0.000000032 -0.000003446 -0.000002130 2 9 -0.000001718 -0.000001395 0.000000464 3 9 0.000001008 0.000002838 0.000002326 4 8 0.000001418 0.000001016 0.000001537 5 7 -0.000001684 -0.000004286 0.000000853 6 7 -0.000005158 0.000004718 0.000003663 7 7 -0.000005299 0.000003600 0.000005324 8 7 0.000002170 -0.000002413 -0.000000260 9 7 0.000001156 0.000000263 0.000002142 10 6 0.000001113 0.000000440 -0.000002603 11 6 -0.000002138 0.000002475 -0.000000906 12 6 -0.000000124 0.000004682 0.000000765 13 6 -0.000001005 -0.000003471 0.000001920 14 6 0.000002483 0.000002710 -0.000002655 15 6 0.000000232 -0.000003125 -0.000002460 16 6 -0.000005037 -0.000002161 -0.000000642 17 6 0.000001432 -0.000002700 -0.000000542 18 6 -0.000001007 -0.000001506 -0.000000689 19 6 -0.000002218 0.000004678 -0.000000856 20 6 -0.000000358 0.000000094 -0.000002187 21 6 -0.000000476 -0.000001855 0.000001450 22 6 -0.000002855 0.000000576 0.000000571 23 6 0.000002983 -0.000001595 0.000000516 24 6 0.000000469 0.000000875 0.000000799 25 6 0.000001331 0.000000815 -0.000000658 26 6 0.000001208 0.000000366 -0.000001486 27 6 -0.000000103 0.000000772 0.000001582 28 6 0.000003193 0.000001893 -0.000002449 29 6 0.000000880 0.000000455 0.000001256 30 6 -0.000000350 -0.000000190 0.000000953 31 6 0.000002217 -0.000000709 -0.000003193 32 1 -0.000003186 0.000002612 0.000003038 33 1 -0.000001873 0.000000317 0.000000666 34 1 0.000002193 0.000000672 -0.000001084 35 1 0.000000642 -0.000002375 -0.000001521 36 1 -0.000001415 -0.000002611 -0.000002148 37 1 -0.000000924 -0.000002032 -0.000001032 38 1 -0.000001229 -0.000000720 -0.000000242 39 1 0.000001567 0.000001982 0.000000795 40 1 0.000001570 0.000000503 0.000000651 41 1 0.000001506 0.000001893 0.000001477 42 1 0.000001662 0.000001082 0.000000325 43 1 0.000000074 -0.000000777 -0.000000231 44 1 -0.000001800 -0.000001829 0.000000809 45 1 -0.000002267 -0.000000842 -0.000001019 46 1 0.000003512 -0.000000282 -0.000000540 47 1 0.000003456 -0.000001218 -0.000001488 48 1 0.000002717 -0.000000787 -0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005324 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002669 RMS 0.000000774 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= -1.99D-09 DEPred=-2.16D-09 R= 9.24D-01 Trust test= 9.24D-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 --- 0.00227 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 0.02275 0.02334 Eigenvalues --- 0.02423 0.02480 0.02534 0.03088 0.03224 Eigenvalues --- 0.04554 0.04798 0.04871 0.05155 0.05467 Eigenvalues --- 0.05564 0.05632 0.05974 0.06057 0.06736 Eigenvalues --- 0.06903 0.08458 0.08501 0.09466 0.12496 Eigenvalues --- 0.14852 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 0.16710 0.17563 Eigenvalues --- 0.18893 0.19492 0.20769 0.22033 0.22438 Eigenvalues --- 0.22496 0.22991 0.23382 0.23483 0.23841 Eigenvalues --- 0.23989 0.24616 0.24857 0.24951 0.24999 Eigenvalues --- 0.25027 0.25141 0.25505 0.25869 0.26407 Eigenvalues --- 0.27444 0.28733 0.29351 0.30142 0.30469 Eigenvalues --- 0.31548 0.33218 0.34439 0.34458 0.34532 Eigenvalues --- 0.34608 0.34723 0.34835 0.35049 0.35294 Eigenvalues --- 0.35361 0.35389 0.35420 0.35426 0.35479 Eigenvalues --- 0.35648 0.35890 0.35918 0.36392 0.36690 Eigenvalues --- 0.40314 0.41208 0.41654 0.41980 0.42343 Eigenvalues --- 0.43142 0.43750 0.45330 0.45620 0.46382 Eigenvalues --- 0.46630 0.46814 0.47002 0.47329 0.47486 Eigenvalues --- 0.47760 0.47836 0.49472 0.50095 0.52355 Eigenvalues --- 0.53244 0.54095 0.54702 0.56115 0.59924 Eigenvalues --- 0.64453 0.66889 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.26312124D-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: 1.27580 -0.27580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.56184 0.00000 -0.00000 0.00000 0.00000 2.56184 R4 2.54424 -0.00000 0.00000 -0.00000 0.00000 2.54424 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54952 -0.00000 0.00000 -0.00000 0.00000 2.54952 R8 2.54121 0.00000 -0.00000 0.00000 0.00000 2.54121 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 -0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 0.00000 2.49827 R13 2.46472 0.00000 -0.00000 0.00000 0.00000 2.46472 R14 2.60058 0.00000 0.00000 -0.00000 0.00000 2.60058 R15 2.19840 0.00000 -0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 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 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 -0.00000 -0.00000 -0.00000 2.95339 R22 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 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 0.00000 2.59185 R30 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65165 0.00000 0.00000 0.00000 0.00000 2.65165 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 -0.00000 -0.00000 -0.00000 2.05118 R37 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R38 2.05056 -0.00000 0.00000 -0.00000 0.00000 2.05056 R39 2.64970 0.00000 -0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 0.00000 2.63933 R45 2.62198 0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 -0.00000 0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.62011 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1.86635 A18 1.93472 0.00000 -0.00000 0.00000 -0.00000 1.93472 A19 1.91790 -0.00000 0.00000 -0.00001 -0.00001 1.91789 A20 1.89781 -0.00000 0.00000 -0.00001 -0.00000 1.89781 A21 1.91677 -0.00000 0.00000 0.00000 0.00000 1.91677 A22 1.93027 0.00000 -0.00000 0.00001 0.00001 1.93028 A23 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A24 1.91045 0.00000 -0.00000 0.00001 0.00000 1.91045 A25 1.90217 0.00000 0.00000 -0.00000 0.00000 1.90218 A26 1.93025 -0.00000 0.00000 -0.00002 -0.00001 1.93024 A27 1.93971 -0.00000 0.00000 -0.00000 0.00000 1.93972 A28 1.91417 0.00000 0.00000 0.00001 0.00001 1.91418 A29 1.89003 -0.00000 -0.00000 0.00000 -0.00000 1.89003 A30 1.91407 -0.00000 -0.00000 -0.00001 -0.00001 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89581 -0.00000 -0.00000 0.00000 0.00000 1.89582 A33 1.92138 -0.00000 -0.00000 -0.00000 -0.00001 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 0.00000 1.92829 A36 1.89765 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2.08861 A55 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A56 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09720 A60 2.08825 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 -0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 -0.00000 -0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08252 A65 2.09347 -0.00000 -0.00000 -0.00000 -0.00000 2.09347 A66 2.10011 0.00000 -0.00000 0.00000 0.00000 2.10012 A67 2.13672 -0.00000 0.00000 -0.00000 -0.00000 2.13672 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 -0.00000 -0.00000 -0.00000 2.07050 A73 2.07696 0.00000 -0.00000 0.00000 0.00000 2.07696 A74 2.13572 -0.00000 0.00000 -0.00000 0.00000 2.13572 A75 2.06328 0.00000 -0.00000 0.00000 -0.00000 2.06328 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 -0.00000 0.00000 0.00000 2.11951 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11930 0.00000 -0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 -0.00000 -0.00000 -0.00000 2.08155 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 -0.00000 0.00000 0.00000 2.14550 A84 3.14152 0.00000 0.00000 0.00000 0.00001 3.14153 A85 3.14205 0.00000 -0.00000 0.00002 0.00002 3.14207 D1 0.00073 0.00000 -0.00000 0.00001 0.00001 0.00073 D2 3.14060 0.00000 -0.00002 0.00003 0.00002 3.14061 D3 0.00748 -0.00000 -0.00000 -0.00001 -0.00001 0.00746 D4 -3.10981 -0.00000 -0.00000 -0.00001 -0.00001 -3.10982 D5 1.28338 0.00000 0.00001 0.00002 0.00003 1.28341 D6 -0.82701 -0.00000 0.00002 -0.00000 0.00002 -0.82700 D7 -2.93419 0.00000 0.00001 0.00001 0.00003 -2.93416 D8 0.00852 -0.00000 0.00001 -0.00005 -0.00004 0.00848 D9 3.06134 -0.00000 -0.00001 -0.00002 -0.00003 3.06131 D10 -0.01007 -0.00000 -0.00000 0.00000 -0.00000 -0.01007 D11 3.13970 0.00000 -0.00000 0.00002 0.00002 3.13972 D12 -3.05378 -0.00000 0.00002 -0.00003 -0.00002 -3.05379 D13 0.09600 -0.00000 0.00002 -0.00002 -0.00000 0.09600 D14 -1.55475 -0.00000 0.00003 -0.00002 0.00001 -1.55474 D15 2.58899 -0.00000 0.00003 -0.00002 0.00001 2.58900 D16 0.54008 -0.00000 0.00003 -0.00002 0.00001 0.54009 D17 1.47929 0.00000 0.00001 0.00002 0.00003 1.47932 D18 -0.66015 0.00000 0.00001 0.00002 0.00003 -0.66012 D19 -2.70906 -0.00000 0.00001 0.00002 0.00003 -2.70903 D20 -0.00454 0.00000 -0.00002 0.00009 0.00007 -0.00446 D21 3.12921 -0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00121 -0.00000 0.00001 -0.00009 -0.00007 -0.00128 D23 -3.13481 0.00000 -0.00000 0.00001 0.00000 -3.13480 D24 0.00668 0.00000 -0.00001 0.00005 0.00004 0.00672 D25 3.13969 0.00000 -0.00001 0.00003 0.00002 3.13972 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13450 -0.00000 0.00002 -0.00003 -0.00001 3.13449 D28 0.01493 0.00000 -0.00000 -0.00000 -0.00001 0.01492 D29 -3.13811 0.00000 -0.00000 0.00000 0.00000 -3.13811 D30 0.94407 -0.00000 0.00000 0.00002 0.00002 0.94409 D31 3.06637 0.00000 -0.00000 0.00004 0.00004 3.06640 D32 -1.10371 -0.00000 0.00000 0.00002 0.00002 -1.10369 D33 3.06498 -0.00000 -0.00000 0.00002 0.00002 3.06500 D34 -1.09591 0.00000 -0.00000 0.00004 0.00004 -1.09587 D35 1.01719 -0.00000 -0.00000 0.00003 0.00003 1.01722 D36 -1.11998 -0.00000 -0.00000 0.00002 0.00001 -1.11997 D37 1.00231 0.00000 -0.00001 0.00004 0.00003 1.00234 D38 3.11542 -0.00000 -0.00000 0.00002 0.00002 3.11544 D39 -1.04035 0.00000 0.00000 0.00000 0.00000 -1.04035 D40 1.07900 0.00000 0.00000 -0.00000 -0.00000 1.07900 D41 -3.13802 0.00000 -0.00000 0.00001 0.00001 -3.13802 D42 3.12869 -0.00000 0.00000 -0.00001 -0.00001 3.12869 D43 -1.03514 -0.00000 0.00000 -0.00001 -0.00001 -1.03515 D44 1.03102 -0.00000 0.00000 -0.00001 -0.00000 1.03102 D45 1.03268 -0.00000 0.00000 -0.00000 -0.00000 1.03268 D46 -3.13115 -0.00000 -0.00000 -0.00001 -0.00001 -3.13116 D47 -1.06499 0.00000 -0.00000 -0.00000 -0.00000 -1.06499 D48 -0.03463 0.00000 -0.00000 0.00003 0.00002 -0.03461 D49 -3.13712 0.00000 0.00000 0.00002 0.00002 -3.13710 D50 2.04040 -0.00000 -0.00000 0.00003 0.00002 2.04043 D51 -1.06208 -0.00000 0.00000 0.00001 0.00002 -1.06206 D52 -2.14182 -0.00000 -0.00000 0.00002 0.00002 -2.14180 D53 1.03888 -0.00000 0.00000 0.00001 0.00001 1.03889 D54 1.00596 0.00000 -0.00001 -0.00002 -0.00002 1.00594 D55 3.10247 0.00000 -0.00001 -0.00002 -0.00003 3.10245 D56 -1.08628 0.00000 -0.00000 -0.00002 -0.00002 -1.08630 D57 -1.11345 -0.00000 -0.00001 -0.00002 -0.00003 -1.11348 D58 0.98306 -0.00000 -0.00001 -0.00002 -0.00003 0.98303 D59 3.07749 -0.00000 -0.00001 -0.00002 -0.00003 3.07747 D60 3.09214 -0.00000 -0.00001 -0.00002 -0.00003 3.09212 D61 -1.09454 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-0.00000 0.00000 -0.01071 D80 3.11117 -0.00000 0.00001 -0.00000 0.00001 3.11118 D81 -3.13639 0.00000 -0.00000 0.00001 0.00000 -3.13638 D82 -0.00365 0.00000 -0.00001 0.00001 -0.00000 -0.00365 D83 0.00729 0.00000 -0.00000 0.00000 -0.00000 0.00729 D84 3.14003 -0.00000 -0.00001 0.00000 -0.00001 3.14002 D85 0.00686 0.00000 -0.00000 0.00000 -0.00000 0.00685 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11525 -0.00000 -0.00001 0.00000 -0.00001 -3.11525 D88 0.01633 -0.00000 -0.00000 0.00000 -0.00000 0.01633 D89 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 -0.00000 -0.00000 0.00000 0.00000 0.00050 D91 0.00672 -0.00000 -0.00000 0.00000 -0.00000 0.00672 D92 -3.13113 -0.00000 -0.00000 0.00000 -0.00000 -3.13113 D93 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D94 0.00375 -0.00000 0.00000 -0.00000 -0.00000 0.00375 D95 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 0.00000 0.00000 0.00000 0.00001 0.00493 D101 -3.10348 -0.00000 0.00000 -0.00001 -0.00000 -3.10349 D102 0.03240 -0.00000 0.00000 -0.00001 -0.00001 0.03240 D103 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 -0.00000 -0.00000 -0.00000 3.13688 D105 -0.02778 0.00000 -0.00000 0.00001 0.00001 -0.02777 D106 3.10236 0.00000 -0.00000 0.00001 0.00000 3.10237 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 -0.00001 -0.00000 -0.00127 D109 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 0.00000 -0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 -0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 -0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14008 0.00000 -0.00000 0.00001 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-6.314465D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995488 7.984113 6.706137 2 9 0 -2.014586 10.796652 2.824214 3 9 0 2.463461 9.476790 0.054044 4 8 0 1.049169 8.394181 4.507032 5 7 0 1.083117 11.159722 5.095722 6 7 0 2.108403 10.875133 5.925177 7 7 0 2.701490 12.489243 4.454515 8 7 0 -0.529415 7.361506 6.476526 9 7 0 3.815070 4.264677 11.912745 10 6 0 3.051159 11.699240 5.502484 11 6 0 1.454715 12.114452 4.224653 12 6 0 -0.144519 10.404026 5.144499 13 6 0 -0.084166 9.167624 4.204671 14 6 0 -1.387686 8.321912 4.372469 15 6 0 -1.376590 7.099653 3.447251 16 6 0 -1.519668 7.874134 5.799956 17 6 0 -2.201434 7.296641 8.061836 18 6 0 -0.888158 7.035742 7.764557 19 6 0 3.016186 4.736843 11.211166 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089817 6.417507 10.052387 22 6 0 0.857331 5.853142 10.892012 23 6 0 2.034615 5.316336 10.349432 24 6 0 2.251940 5.351305 8.964657 25 6 0 1.295220 5.914977 8.134215 26 6 0 0.062670 9.644575 2.768710 27 6 0 1.203466 9.323701 2.033188 28 6 0 1.350322 9.800787 0.738599 29 6 0 0.393850 10.599962 0.128353 30 6 0 -0.749675 10.926434 0.851600 31 6 0 -0.894279 10.448257 2.144975 32 1 0 4.024260 11.735225 5.973414 33 1 0 0.793823 12.501221 3.462114 34 1 0 0.850283 7.942199 5.352173 35 1 0 -2.242573 8.956597 4.125287 36 1 0 -2.739555 7.104295 8.979502 37 1 0 -0.985656 6.852073 10.484586 38 1 0 0.697563 5.832754 11.965100 39 1 0 3.163943 4.934951 8.549177 40 1 0 1.454644 5.937210 7.061530 41 1 0 1.972497 8.706384 2.480801 42 1 0 0.543026 10.956022 -0.885276 43 1 0 -1.530214 11.547964 0.425591 44 1 0 -0.974834 11.057141 4.873878 45 1 0 -0.276708 10.078841 6.177610 46 1 0 -0.498275 6.482886 3.650944 47 1 0 -2.273640 6.494571 3.601243 48 1 0 -1.346448 7.412655 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893043 0.000000 3 F 8.733759 5.428516 0.000000 4 O 4.622063 4.241501 4.795973 0.000000 5 N 5.414143 3.858410 5.491459 2.827706 0.000000 6 N 5.917566 5.159570 6.045794 3.047660 1.349147 7 N 7.604049 5.269167 5.338134 4.416158 2.190412 8 N 2.553796 5.229278 7.394593 2.727133 4.351244 9 N 9.344873 12.619547 13.023891 8.918946 10.073580 10 C 7.198117 5.800824 5.913558 3.990276 2.080799 11 C 6.559099 3.966595 5.036745 3.752948 1.344751 12 C 4.052494 3.005832 5.794313 2.422959 1.442410 13 C 4.016693 2.878527 4.879927 1.405020 2.474868 14 C 2.853970 2.985705 5.900327 2.441637 3.831595 15 C 3.744788 3.803028 5.648949 2.946735 5.025114 16 C 1.735311 4.200130 7.172818 2.922503 4.250355 17 C 1.714951 6.302195 9.520452 4.940409 5.874479 18 C 2.541751 6.310330 8.754659 4.026172 5.292997 19 C 8.184147 11.505256 12.134824 7.886108 9.076827 20 C 3.979981 7.583744 9.424493 4.683714 5.987607 21 C 4.700486 8.667649 10.763145 5.996290 6.959376 22 C 6.075097 9.888153 11.540019 6.874712 7.861791 23 C 6.759628 10.151788 11.112529 6.676667 7.915300 24 C 6.290317 9.249870 9.821577 5.529573 7.076193 25 C 4.973017 7.936099 8.907325 4.400392 6.065045 26 C 5.254788 2.375996 3.627858 2.357631 2.958372 27 C 6.423564 3.626454 2.351176 2.647210 3.572754 28 C 7.602492 4.082174 1.346353 4.033649 4.571939 29 C 7.848409 3.620348 2.355913 4.946487 5.046104 30 C 6.926510 2.346924 3.614112 4.796908 4.628835 31 C 5.593862 1.355668 4.073101 3.684498 3.622593 32 H 7.992783 6.875031 6.524995 4.707868 3.122799 33 H 6.729549 3.346585 4.852815 4.245566 2.133538 34 H 4.077368 4.769272 5.746954 0.978830 3.236114 35 H 2.858915 2.265076 6.244387 3.361191 4.105572 36 H 2.451075 7.214336 10.600184 6.001769 6.792868 37 H 4.426919 8.677540 11.295209 6.499982 7.202466 38 H 6.776700 10.749504 12.580566 7.893499 8.701356 39 H 7.115671 9.692879 9.658481 5.725162 7.416466 40 H 4.911190 7.321514 7.915250 3.567433 5.592590 41 H 6.561708 4.514862 2.593014 2.248469 3.694275 42 H 8.887231 4.508558 2.599716 5.991343 6.008787 43 H 7.368401 2.559782 4.514116 5.766950 5.365664 44 H 4.108980 2.313020 6.127820 3.364895 2.072414 45 H 3.472606 3.844573 6.735655 2.717878 2.046438 46 H 4.221844 4.646640 5.538323 2.603943 5.144024 47 H 3.518546 4.379359 6.626943 3.933196 5.938427 48 H 4.646042 3.475271 4.927596 3.337736 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428052 6.389129 0.000000 9 N 9.080848 11.158348 7.616913 0.000000 10 C 1.321594 1.358165 5.708345 9.846204 0.000000 11 C 2.203407 1.322026 5.621228 11.238194 2.086596 12 C 2.430444 3.594994 3.343556 9.958870 3.466712 13 C 3.268498 4.342287 2.936262 9.932639 4.233634 14 C 4.599182 5.839070 2.466996 10.019261 5.690924 15 C 5.704344 6.833228 3.156387 10.327391 6.707097 16 C 4.710050 6.397470 1.304276 8.879966 5.967611 17 C 5.995466 8.000909 2.305007 7.760195 7.315934 18 C 5.206113 7.320015 1.376169 6.856137 6.510254 19 C 8.151341 10.288395 6.471240 1.163344 9.003624 20 C 5.573459 7.803254 2.454857 5.389480 6.795768 21 C 6.460376 8.717428 3.724401 4.831537 7.646179 22 C 7.173216 9.427626 4.867725 3.509036 8.248440 23 C 7.104907 9.308349 5.075074 2.592287 8.078845 24 C 6.306482 8.455391 4.238825 3.509324 7.274728 25 C 5.490378 7.664121 2.858263 4.832228 6.592952 26 C 3.957597 4.230537 4.394414 11.253318 4.541611 27 C 4.286424 4.257647 5.157165 11.402625 4.592730 28 C 5.350654 4.781368 6.512090 12.711611 5.402922 29 C 6.051328 5.254546 7.186051 13.809869 6.095160 30 C 5.823437 5.228184 6.663110 13.695431 6.055930 31 C 4.846467 4.735943 5.331369 12.482946 5.329568 32 H 2.100618 2.150655 6.333917 9.546125 1.081664 33 H 3.230938 2.150395 6.103631 12.181205 3.146720 34 H 3.242422 4.990828 1.872149 8.084258 4.356811 35 H 5.084425 6.085372 3.317763 10.924910 6.119016 36 H 6.859360 8.892589 3.348994 7.722076 8.169182 37 H 6.822494 9.040713 4.065983 5.637483 8.038174 38 H 7.993543 10.233937 5.828122 3.490051 9.039938 39 H 6.579156 8.605082 4.881080 3.490963 7.419613 40 H 5.108989 7.161025 2.511441 5.648298 6.179034 41 H 4.072550 4.328626 4.902456 10.587039 4.387626 42 H 6.988506 5.960126 8.262373 14.807758 6.902650 43 H 6.628550 5.918239 7.425756 14.614138 6.840080 44 H 3.262622 3.967637 4.052727 10.891574 4.125052 45 H 2.527163 4.201043 2.745382 9.134490 3.762470 46 H 5.590951 6.852777 2.959199 9.580331 6.575487 47 H 6.617574 7.836842 3.472916 10.541626 7.684841 48 H 6.029025 6.810076 4.157568 11.271055 6.880188 11 12 13 14 15 11 C 0.000000 12 C 2.515796 0.000000 13 C 3.324507 1.554223 0.000000 14 C 4.741777 2.544934 1.562866 0.000000 15 C 5.811098 3.913762 2.553537 1.532994 0.000000 16 C 5.413763 2.953135 2.505736 1.501880 2.481031 17 C 7.162591 4.732609 4.781330 3.914689 4.691861 18 C 6.619159 4.331632 4.226595 3.661970 4.345317 19 C 10.280013 8.883212 8.850704 8.889015 9.228094 20 C 7.320515 5.299240 5.225582 4.916118 5.463738 21 C 8.294772 6.323186 6.462117 6.129657 6.763796 22 C 9.165946 7.399200 7.522814 7.323891 7.872018 23 C 9.168620 7.597667 7.555113 7.514634 7.902952 24 C 8.297190 6.772489 6.532928 6.569595 6.831158 25 C 7.331002 5.582365 5.284290 5.209804 5.523554 26 C 3.187138 2.502812 1.520206 2.534761 3.001419 27 C 3.557237 3.558712 2.529367 3.631789 3.688178 28 C 4.185274 4.691525 3.804249 4.784221 4.697763 29 C 4.494305 5.048758 4.347006 5.135747 5.138260 30 C 4.200977 4.366705 3.844399 4.425733 4.666335 31 C 3.552329 3.092126 2.557079 3.118737 3.625148 32 H 3.131220 4.453977 5.157537 6.595672 7.552431 33 H 1.080664 2.847654 3.526347 4.801494 5.821327 34 H 4.363982 2.663335 1.921359 2.472349 3.049193 35 H 4.863318 2.745118 2.170152 1.093049 2.158217 36 H 8.080976 5.685919 5.840156 4.953271 5.697674 37 H 8.534331 6.468416 6.753650 6.299209 7.052532 38 H 9.997377 8.253861 8.482730 8.257858 8.857816 39 H 8.553841 7.242136 6.880440 7.045121 7.164637 40 H 6.797513 5.117105 4.578771 4.582215 4.736050 41 H 3.863165 3.802503 2.722927 3.875184 3.838228 42 H 5.318318 6.093899 5.431326 6.189512 6.109607 43 H 4.864523 5.049440 4.694521 5.099565 5.379731 44 H 2.728023 1.090513 2.193491 2.811286 4.225918 45 H 3.309922 1.091117 2.181714 2.753109 4.188098 46 H 5.988142 4.210842 2.772349 2.166488 1.092396 47 H 6.772912 4.711542 3.507582 2.172298 1.092948 48 H 5.769011 4.233590 2.815821 2.172027 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431954 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726432 6.610174 5.692798 0.000000 20 C 3.590447 2.535620 1.466764 4.226136 0.000000 21 C 4.716928 3.032178 2.500746 3.716807 1.403195 22 C 5.971898 4.410174 3.771770 2.451252 2.424113 23 C 6.314507 5.205653 4.263864 1.428943 2.797194 24 C 5.532181 4.942870 3.760024 2.451211 2.424724 25 C 4.148572 3.760429 2.481914 3.717170 1.402986 26 C 3.850546 6.217406 5.715642 10.202164 6.705154 27 C 4.868804 7.214355 6.515999 10.419237 7.308569 28 C 6.129125 8.515604 7.875300 11.751311 8.693157 29 C 6.577140 8.977058 8.524014 12.809432 9.495013 30 C 5.864781 8.201860 7.933829 12.641731 9.044874 31 C 4.513990 6.830123 6.574572 11.406480 7.713095 32 H 6.758199 7.926021 7.030305 8.799296 7.104430 33 H 5.676943 7.564169 7.156224 11.192510 8.008395 34 H 2.412843 4.131827 3.108607 7.020914 3.706607 35 H 2.121046 4.272419 4.332252 9.781132 5.694172 36 H 3.491459 1.081056 2.215505 6.611634 2.942245 37 H 4.824473 2.746903 2.727966 4.584414 2.163204 38 H 6.862386 5.077659 4.648253 2.673097 3.409004 39 H 6.175210 5.882377 4.631250 2.673437 3.409758 40 H 3.766931 4.026856 2.681369 4.593340 2.152986 41 H 4.889237 7.110345 6.236382 9.647062 6.839870 42 H 7.644937 10.048579 9.603983 13.824566 10.567634 43 H 6.510065 8.765644 8.639028 13.542147 9.826066 44 H 3.359464 5.080254 4.953300 9.799777 6.063471 45 H 2.558966 3.872404 3.486075 8.044673 4.415516 46 H 2.756278 4.797803 4.168869 8.518043 5.050295 47 H 2.702962 4.532705 4.421041 9.433069 5.596902 48 H 3.435155 5.726856 5.396926 10.189358 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411229 1.403051 0.000000 24 C 2.793523 2.431352 1.402161 0.000000 25 C 2.418729 2.793031 2.410864 1.386605 0.000000 26 C 7.968009 8.999694 8.949277 7.849511 6.649640 27 C 8.627057 9.520681 9.268749 8.057574 6.989302 28 C 10.013353 10.904988 10.627638 9.395682 8.354501 29 C 10.780228 11.772998 11.622361 10.444193 9.319623 30 C 10.267440 11.363567 11.376919 10.291426 9.073741 31 C 8.911861 10.034634 10.110794 9.076655 7.824035 32 H 7.863954 8.295840 8.019374 7.269325 6.781740 33 H 9.012441 9.970175 10.029820 9.139222 8.090644 34 H 5.029959 5.920644 5.768049 4.661267 3.470929 35 H 6.797930 8.064082 8.383664 7.524512 6.151336 36 H 2.940047 4.261534 5.278846 5.290390 4.290501 37 H 1.085436 2.135523 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159810 3.413289 3.878097 39 H 3.878733 3.413563 2.159110 1.085230 2.150528 40 H 3.400187 3.877686 3.395903 2.144962 1.084695 41 H 8.174412 8.951707 8.568059 7.305821 6.341272 42 H 11.858798 12.839108 12.658972 11.460996 10.359978 43 H 11.003251 12.152257 12.248421 11.207985 9.956731 44 H 7.009024 8.164336 8.485005 7.726778 6.498060 45 H 5.334247 6.431809 6.740012 6.042457 4.861791 46 H 6.414795 7.393735 7.255765 6.089311 4.861981 47 H 6.811188 7.960510 8.092426 7.110144 5.798321 48 H 7.818127 8.910502 8.888985 7.764515 6.488347 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827354 2.431607 1.387774 0.000000 30 C 2.445073 2.789205 2.385338 1.391876 0.000000 31 C 1.396675 2.382783 2.726782 2.397718 1.386500 32 H 5.507734 5.412736 6.188319 6.973768 7.048232 33 H 3.029161 3.508029 3.875508 3.858590 3.417180 34 H 3.192601 3.612334 4.998946 5.878804 5.632112 35 H 2.761841 4.048065 5.009113 5.062298 4.101955 36 H 7.271824 8.290022 9.587004 10.019019 9.199520 37 H 8.272351 9.073442 10.446817 11.099607 10.461861 38 H 9.975302 10.539713 11.925004 12.764290 12.310563 39 H 8.075410 8.097080 9.379271 10.520268 10.510327 40 H 5.840414 6.067589 7.410639 8.422320 8.265265 41 H 2.147214 1.082980 2.149440 3.407606 3.872098 42 H 3.911809 3.408531 2.150177 1.084655 2.165338 43 H 3.413265 3.873592 3.383501 2.165428 1.084907 44 H 2.739250 3.977352 4.907679 4.960072 4.030695 45 H 3.453167 4.465131 5.683959 6.108578 5.413733 46 H 3.330056 3.685552 4.786182 5.491343 5.257818 47 H 4.009237 4.749005 5.679692 6.002558 5.433638 48 H 2.665102 3.207642 3.967009 4.283636 3.886053 31 32 33 34 35 31 C 0.000000 32 H 6.364374 0.000000 33 H 2.966345 4.162824 0.000000 34 H 4.428312 4.984688 4.935605 0.000000 35 H 2.822159 7.099969 4.714219 3.478508 0.000000 36 H 7.829296 8.731052 8.488412 5.171705 5.219331 37 H 9.082401 8.324368 9.186650 5.558841 6.815391 38 H 10.966845 9.044688 10.806410 6.942902 8.936748 39 H 9.374407 7.322460 9.420410 4.961592 8.060698 40 H 7.073859 6.434586 7.515232 2.703170 5.604251 41 H 3.371246 5.057861 4.093047 3.176180 4.531418 42 H 3.392063 7.730963 4.620642 6.934213 6.071491 43 H 2.137768 7.852744 3.940852 6.552826 4.572788 44 H 2.797167 5.163305 2.684510 3.641797 2.565119 45 H 4.096341 4.613418 3.793136 2.552782 3.055502 46 H 4.260156 7.309874 6.158371 2.615795 3.063793 47 H 4.433394 8.529666 6.746001 3.862678 2.517371 48 H 3.079700 7.765044 5.621530 3.717433 2.482379 36 37 38 39 40 36 H 0.000000 37 H 2.324878 0.000000 38 H 4.726986 2.462551 0.000000 39 H 6.304168 4.963904 4.307855 0.000000 40 H 4.757311 4.302249 4.962770 2.477765 0.000000 41 H 8.185550 8.732108 9.991753 7.243509 5.377691 42 H 11.087154 12.184130 13.834881 11.494842 9.443052 43 H 9.714839 11.114465 13.068546 11.478663 9.188341 44 H 5.966186 7.011616 8.965298 8.253394 6.074691 45 H 4.771178 5.428138 7.243859 6.627368 4.575149 46 H 5.814036 6.860941 8.424838 6.308774 3.967839 47 H 5.432725 7.011927 8.900570 7.515436 5.117063 48 H 6.732093 8.111677 9.907498 8.018149 5.634683 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956556 2.523309 0.000000 44 H 4.465382 5.956675 4.509614 0.000000 45 H 4.539709 7.164201 6.067564 1.773181 0.000000 46 H 3.523902 6.455273 6.092850 4.758832 4.400458 47 H 4.917030 6.925822 6.014501 4.911572 4.844832 48 H 3.563088 5.188535 4.586308 4.420262 4.745586 46 47 48 46 H 0.000000 47 H 1.776100 0.000000 48 H 1.774219 1.773333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737527 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8730234022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8186174646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000119 -0.000004 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2942 2765. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 0.000000299 -0.000002755 -0.000002015 2 9 -0.000001825 -0.000001502 -0.000000232 3 9 0.000000650 0.000002962 0.000002331 4 8 0.000000016 0.000000944 0.000002077 5 7 -0.000001035 -0.000001515 0.000001698 6 7 -0.000002690 -0.000002378 -0.000001124 7 7 -0.000002194 -0.000001629 -0.000001162 8 7 0.000002434 -0.000002076 0.000000047 9 7 0.000000872 0.000001318 0.000002057 10 6 -0.000005177 0.000007742 0.000004698 11 6 -0.000001812 0.000004526 0.000001524 12 6 -0.000000698 0.000002486 0.000001447 13 6 0.000000730 -0.000002125 0.000001088 14 6 0.000000979 -0.000000199 -0.000001695 15 6 0.000001795 -0.000002577 -0.000002295 16 6 -0.000002238 -0.000001178 -0.000001049 17 6 0.000000543 -0.000003441 -0.000000574 18 6 -0.000000974 -0.000000585 -0.000001461 19 6 -0.000001266 0.000002471 -0.000000493 20 6 -0.000000173 -0.000000524 -0.000001070 21 6 -0.000000416 -0.000001409 0.000000760 22 6 -0.000002262 0.000000310 0.000000351 23 6 0.000001633 -0.000000170 0.000000341 24 6 0.000000940 0.000000939 0.000000532 25 6 0.000000923 0.000000489 -0.000000179 26 6 0.000001134 0.000000885 -0.000000561 27 6 0.000000157 0.000001278 0.000000996 28 6 0.000003979 0.000001262 -0.000001870 29 6 0.000000280 0.000000715 0.000001402 30 6 -0.000000246 -0.000000013 -0.000000076 31 6 0.000002196 -0.000000669 -0.000001860 32 1 -0.000003274 0.000002565 0.000002635 33 1 -0.000002281 0.000000294 0.000000798 34 1 0.000000678 0.000001555 -0.000001328 35 1 0.000000588 -0.000002228 -0.000001350 36 1 -0.000001137 -0.000003016 -0.000002090 37 1 -0.000001208 -0.000001897 -0.000001112 38 1 -0.000001226 -0.000000686 -0.000000263 39 1 0.000001430 0.000001974 0.000000865 40 1 0.000001389 0.000000680 0.000000315 41 1 0.000001536 0.000001855 0.000001111 42 1 0.000001613 0.000001137 0.000000257 43 1 0.000000286 -0.000000806 -0.000000461 44 1 -0.000001515 -0.000001526 0.000000532 45 1 -0.000001866 -0.000000971 -0.000000455 46 1 0.000002850 -0.000000284 -0.000000695 47 1 0.000002984 -0.000001437 -0.000001504 48 1 0.000002602 -0.000000794 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007742 RMS 0.000001792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002933 RMS 0.000000574 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.19D-10 DEPred=-6.31D-10 R= 6.64D-01 Trust test= 6.64D-01 RLast= 3.01D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00197 0.00314 0.00350 0.00451 0.00821 Eigenvalues --- 0.00956 0.01142 0.01382 0.01620 0.01649 Eigenvalues --- 0.01805 0.01885 0.02047 0.02064 0.02124 Eigenvalues --- 0.02132 0.02147 0.02168 0.02171 0.02180 Eigenvalues --- 0.02191 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02228 0.02242 0.02245 0.02278 0.02345 Eigenvalues --- 0.02450 0.02482 0.02529 0.03175 0.04478 Eigenvalues --- 0.04775 0.04874 0.05026 0.05455 0.05556 Eigenvalues --- 0.05631 0.05762 0.06035 0.06185 0.06712 Eigenvalues --- 0.07054 0.08412 0.08521 0.09430 0.12448 Eigenvalues --- 0.14807 0.15680 0.15885 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16020 Eigenvalues --- 0.16033 0.16093 0.16187 0.16748 0.17707 Eigenvalues --- 0.19014 0.19659 0.20532 0.22029 0.22401 Eigenvalues --- 0.22745 0.23048 0.23427 0.23520 0.23829 Eigenvalues --- 0.24106 0.24651 0.24878 0.24963 0.25008 Eigenvalues --- 0.25028 0.25166 0.25510 0.25846 0.26457 Eigenvalues --- 0.27299 0.28692 0.29369 0.30155 0.30496 Eigenvalues --- 0.31542 0.33218 0.34431 0.34468 0.34545 Eigenvalues --- 0.34623 0.34719 0.34858 0.34996 0.35289 Eigenvalues --- 0.35361 0.35391 0.35415 0.35431 0.35454 Eigenvalues --- 0.35653 0.35888 0.35915 0.36430 0.36716 Eigenvalues --- 0.40459 0.41104 0.41672 0.42190 0.42377 Eigenvalues --- 0.43193 0.43569 0.45341 0.45740 0.46368 Eigenvalues --- 0.46632 0.46808 0.47055 0.47180 0.47332 Eigenvalues --- 0.47750 0.47852 0.49223 0.49898 0.52345 Eigenvalues --- 0.53225 0.54125 0.55350 0.56142 0.59864 Eigenvalues --- 0.64427 0.67482 1.26589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.57258517D-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= 1.97400008D-03 Quartic linear search produced a step of -0.26045. Iteration 1 RMS(Cart)= 0.00005519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 -0.00000 0.00000 0.00000 2.56184 R4 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R5 2.65510 -0.00000 -0.00000 0.00000 -0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54952 -0.00000 -0.00000 -0.00000 -0.00000 2.54952 R8 2.54121 0.00000 -0.00000 0.00000 0.00000 2.54121 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 -0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 -0.00000 -0.00000 -0.00000 -0.00000 2.49827 R13 2.46472 0.00000 -0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 -0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 -0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 -0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 -0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 -0.00000 2.95339 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 2.83814 0.00000 -0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65165 0.00000 -0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 -0.00000 0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R38 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 -0.00000 0.00000 0.00000 2.63933 R45 2.62198 0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 -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 2.62010 R51 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 -0.00000 0.00001 0.00000 1.85054 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11238 -0.00000 -0.00000 0.00000 0.00000 2.11238 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 -0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 -0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15101 0.00000 -0.00000 0.00000 0.00000 2.15101 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 1.90272 0.00000 -0.00000 0.00000 0.00000 1.90272 A17 1.86635 0.00000 -0.00000 0.00001 0.00001 1.86636 A18 1.93472 0.00000 0.00000 0.00000 0.00000 1.93472 A19 1.91789 0.00000 0.00000 -0.00000 -0.00000 1.91789 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91677 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 0.00000 -0.00000 0.00001 0.00001 1.93029 A23 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91045 0.00000 -0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 -0.00000 0.00000 0.00000 1.90218 A26 1.93024 -0.00000 0.00000 -0.00001 -0.00001 1.93023 A27 1.93972 -0.00000 -0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 -0.00000 0.00001 0.00001 1.91419 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00001 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 -0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 -0.00000 -0.00000 -0.00000 1.92882 A35 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 0.00000 -0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 -0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.15577 0.00000 -0.00000 0.00001 0.00000 2.15577 A41 2.14540 -0.00000 0.00000 -0.00001 -0.00000 2.14539 A42 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00001 -0.00001 2.10817 A44 2.24820 0.00000 -0.00000 0.00001 0.00001 2.24820 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 2.11563 -0.00000 -0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 -0.00000 0.00000 0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 -0.00000 0.00000 0.00000 2.10697 A52 2.09790 -0.00000 -0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 -0.00000 0.00000 0.00000 2.08861 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A58 2.09350 0.00000 -0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 -0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 -0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 -0.00000 0.00000 0.00000 2.10012 A67 2.13672 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 -0.00000 0.00000 0.00000 2.10190 A72 2.07050 0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07696 0.00000 -0.00000 0.00000 0.00000 2.07696 A74 2.13572 -0.00000 -0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 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 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00048 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.054791D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984149 6.706157 2 9 0 -2.014561 10.796665 2.824238 3 9 0 2.463448 9.476740 0.054036 4 8 0 1.049192 8.394191 4.507053 5 7 0 1.083125 11.159756 5.095686 6 7 0 2.108446 10.875198 5.925107 7 7 0 2.701446 12.489305 4.454407 8 7 0 -0.529416 7.361497 6.476540 9 7 0 3.815028 4.264593 11.912749 10 6 0 3.051158 11.699344 5.502392 11 6 0 1.454670 12.114489 4.224596 12 6 0 -0.144493 10.404038 5.144514 13 6 0 -0.084144 9.167630 4.204691 14 6 0 -1.387668 8.321925 4.372485 15 6 0 -1.376577 7.099664 3.447266 16 6 0 -1.519662 7.874141 5.799971 17 6 0 -2.201432 7.296663 8.061854 18 6 0 -0.888161 7.035742 7.764572 19 6 0 3.016154 4.736780 11.211172 20 6 0 0.111795 6.450747 8.664164 21 6 0 -0.089856 6.417429 10.052395 22 6 0 0.857284 5.853049 10.892017 23 6 0 2.034593 5.316291 10.349441 24 6 0 2.251947 5.351323 8.964672 25 6 0 1.295234 5.915010 8.134232 26 6 0 0.062689 9.644574 2.768725 27 6 0 1.203473 9.323683 2.033194 28 6 0 1.350319 9.800754 0.738597 29 6 0 0.393848 10.599932 0.128355 30 6 0 -0.749667 10.926421 0.851610 31 6 0 -0.894260 10.448257 2.144990 32 1 0 4.024272 11.735359 5.973293 33 1 0 0.793746 12.501228 3.462069 34 1 0 0.850309 7.942204 5.352191 35 1 0 -2.242551 8.956613 4.125299 36 1 0 -2.739558 7.104334 8.979521 37 1 0 -0.985714 6.851955 10.484593 38 1 0 0.697492 5.832611 11.965101 39 1 0 3.163969 4.935007 8.549194 40 1 0 1.454682 5.937290 7.061552 41 1 0 1.972503 8.706364 2.480808 42 1 0 0.543017 10.955979 -0.885280 43 1 0 -1.530205 11.547952 0.425604 44 1 0 -0.974831 11.057133 4.873918 45 1 0 -0.276641 10.078853 6.177630 46 1 0 -0.498254 6.482905 3.650950 47 1 0 -2.273621 6.494579 3.601271 48 1 0 -1.346448 7.412668 2.400365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733750 5.428516 0.000000 4 O 4.622070 4.241500 4.795977 0.000000 5 N 5.414156 3.858364 5.491454 2.827718 0.000000 6 N 5.917619 5.159529 6.045758 3.047670 1.349146 7 N 7.604060 5.269080 5.338113 4.416184 2.190412 8 N 2.553796 5.229277 7.394596 2.727148 4.351301 9 N 9.344874 12.619552 13.023914 8.918956 10.073675 10 C 7.198160 5.800763 5.913540 3.990315 2.080798 11 C 6.559090 3.966513 5.036757 3.752974 1.344752 12 C 4.052493 3.005826 5.794325 2.422957 1.442408 13 C 4.016692 2.878526 4.879930 1.405020 2.474865 14 C 2.853973 2.985699 5.900313 2.441642 3.831596 15 C 3.744799 3.803025 5.648919 2.946744 5.025113 16 C 1.735310 4.200126 7.172814 2.922516 4.250386 17 C 1.714951 6.302186 9.520451 4.940418 5.874517 18 C 2.541751 6.310326 8.754663 4.026183 5.293054 19 C 8.184147 11.505258 12.134842 7.886115 9.076915 20 C 3.979981 7.583741 9.424501 4.683723 5.987677 21 C 4.700484 8.667667 10.763175 5.996319 6.959491 22 C 6.075095 9.888170 11.540050 6.874737 7.861909 23 C 6.759629 10.151790 11.112544 6.676675 7.915385 24 C 6.290319 9.249853 9.821570 5.529560 7.076234 25 C 4.973020 7.936078 8.907312 4.400375 6.065073 26 C 5.254784 2.375997 3.627857 2.357632 2.958346 27 C 6.423559 3.626454 2.351176 2.647213 3.572745 28 C 7.602484 4.082175 1.346352 4.033653 4.571925 29 C 7.848396 3.620348 2.355913 4.946490 5.046076 30 C 6.926496 2.346924 3.614112 4.796910 4.628796 31 C 5.593852 1.355669 4.073099 3.684499 3.622553 32 H 7.992842 6.874969 6.524963 4.707905 3.122797 33 H 6.729511 3.346483 4.852846 4.245586 2.133540 34 H 4.077382 4.769274 5.746953 0.978829 3.236146 35 H 2.858918 2.265067 6.244369 3.361194 4.105559 36 H 2.451071 7.214321 10.600182 6.001777 6.792903 37 H 4.426916 8.677575 11.295253 6.500025 7.202609 38 H 6.776696 10.749532 12.580610 7.893533 8.701497 39 H 7.115674 9.692849 9.658457 5.725132 7.416477 40 H 4.911196 7.321476 7.915213 3.567387 5.592570 41 H 6.561706 4.514862 2.593015 2.248471 3.694281 42 H 8.887217 4.508559 2.599715 5.991346 6.008759 43 H 7.368383 2.559781 4.514117 5.766951 5.365618 44 H 4.108934 2.313022 6.127860 3.364895 2.072413 45 H 3.472635 3.844588 6.735654 2.717857 2.046440 46 H 4.221865 4.646630 5.538278 2.603942 5.144022 47 H 3.518553 4.379365 6.626914 3.933199 5.938426 48 H 4.646044 3.475267 4.927572 3.337755 5.216153 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428147 6.389202 0.000000 9 N 9.080990 11.158532 7.616914 0.000000 10 C 1.321595 1.358164 5.708449 9.846406 0.000000 11 C 2.203408 1.322025 5.621279 11.238321 2.086596 12 C 2.430442 3.594991 3.343578 9.958896 3.466710 13 C 3.268497 4.342280 2.936270 9.932647 4.233642 14 C 4.599201 5.839060 2.466995 10.019260 5.690943 15 C 5.704360 6.833215 3.156380 10.327380 6.707118 16 C 4.710113 6.397502 1.304276 8.879967 5.967674 17 C 5.995552 8.000964 2.305008 7.760196 7.316020 18 C 5.206218 7.320098 1.376169 6.856138 6.510367 19 C 8.151478 10.288565 6.471240 1.163344 9.003816 20 C 5.573581 7.803367 2.454856 5.389482 6.795913 21 C 6.460553 8.717599 3.724408 4.831536 7.646380 22 C 7.173394 9.427814 4.867730 3.509036 8.248656 23 C 7.105043 9.308505 5.075074 2.592286 8.079027 24 C 6.306563 8.455491 4.238819 3.509325 7.274854 25 C 5.490447 7.664196 2.858254 4.832228 6.593055 26 C 3.957563 4.230491 4.394419 11.253330 4.541582 27 C 4.286393 4.257624 5.157170 11.402641 4.592716 28 C 5.350614 4.781327 6.512094 12.711630 5.402892 29 C 6.051277 5.254471 7.186051 13.809885 6.095103 30 C 5.823384 5.228090 6.663109 13.695444 6.055861 31 C 4.846422 4.735862 5.331371 12.482957 5.329512 32 H 2.100617 2.150656 6.334035 9.546374 1.081664 33 H 3.230939 2.150394 6.103657 12.181310 3.146720 34 H 3.242467 4.990877 1.872170 8.084263 4.356880 35 H 5.084432 6.085337 3.317764 10.924912 6.119013 36 H 6.859446 8.892643 3.348996 7.722083 8.169268 37 H 6.822699 9.040908 4.065997 5.637481 8.038399 38 H 7.993747 10.234155 5.828130 3.490051 9.040183 39 H 6.579196 8.605151 4.881070 3.490965 7.419703 40 H 5.108997 7.161043 2.511424 5.648297 6.179077 41 H 4.072532 4.328636 4.902462 10.587056 4.387641 42 H 6.988452 5.960046 8.262372 14.807777 6.902587 43 H 6.628493 5.918131 7.425753 14.614149 6.839999 44 H 3.262621 3.967634 4.052717 10.891579 4.125046 45 H 2.527167 4.201045 2.745408 9.134494 3.762471 46 H 5.590967 6.852771 2.959198 9.580325 6.575516 47 H 6.617594 7.836829 3.472891 10.541591 7.684863 48 H 6.029030 6.810050 4.157566 11.271054 6.880197 11 12 13 14 15 11 C 0.000000 12 C 2.515793 0.000000 13 C 3.324503 1.554224 0.000000 14 C 4.741761 2.544937 1.562865 0.000000 15 C 5.811081 3.913766 2.553538 1.532995 0.000000 16 C 5.413780 2.953149 2.505742 1.501882 2.481029 17 C 7.162617 4.732615 4.781331 3.914692 4.691866 18 C 6.619212 4.331647 4.226600 3.661970 4.345315 19 C 10.280130 8.883234 8.850710 8.889013 9.228084 20 C 7.320591 5.299257 5.225586 4.916117 5.463732 21 C 8.294896 6.323238 6.462142 6.129665 6.763787 22 C 9.166080 7.399247 7.522837 7.323897 7.872007 23 C 9.168727 7.597688 7.555119 7.514634 7.902944 24 C 8.297252 6.772478 6.532913 6.569586 6.831153 25 C 7.331045 5.582347 5.284271 5.209793 5.523552 26 C 3.187107 2.502814 1.520209 2.534755 3.001411 27 C 3.557238 3.558720 2.529370 3.631779 3.688159 28 C 4.185265 4.691536 3.804253 4.784209 4.697737 29 C 4.494265 5.048765 4.347008 5.135733 5.138234 30 C 4.200909 4.366708 3.844400 4.425721 4.666317 31 C 3.552262 3.092126 2.557080 3.118729 3.625138 32 H 3.131220 4.453975 5.157545 6.595697 7.552460 33 H 1.080664 2.847652 3.526337 4.801458 5.821289 34 H 4.364022 2.663341 1.921361 2.472358 3.049202 35 H 4.863279 2.745120 2.170150 1.093048 2.158217 36 H 8.080997 5.685920 5.840155 4.953273 5.697682 37 H 8.534478 6.468493 6.753692 6.299226 7.052524 38 H 9.997536 8.253926 8.482763 8.257868 8.857804 39 H 8.553877 7.242104 6.880410 7.045105 7.164633 40 H 6.797508 5.117054 4.578727 4.582196 4.736054 41 H 3.863193 3.802511 2.722928 3.875176 3.838211 42 H 5.318278 6.093908 5.431328 6.189498 6.109579 43 H 4.864441 5.049440 4.694521 5.099553 5.379713 44 H 2.728021 1.090512 2.193492 2.811269 4.225908 45 H 3.309923 1.091117 2.181713 2.753130 4.188115 46 H 5.988132 4.210839 2.772340 2.166487 1.092397 47 H 6.772893 4.711545 3.507582 2.172298 1.092948 48 H 5.768986 4.233597 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726433 6.610175 5.692798 0.000000 20 C 3.590446 2.535620 1.466764 4.226137 0.000000 21 C 4.716934 3.032171 2.500747 3.716806 1.403196 22 C 5.971903 4.410169 3.771771 2.451252 2.424114 23 C 6.314508 5.205655 4.263866 1.428942 2.797196 24 C 5.532177 4.942875 3.760025 2.451211 2.424725 25 C 4.148567 3.760436 2.481915 3.717170 1.402986 26 C 3.850548 6.217406 5.715646 10.202172 6.705158 27 C 4.868803 7.214356 6.516004 10.419250 7.308576 28 C 6.129122 8.515603 7.875304 11.751326 8.693164 29 C 6.577133 8.977052 8.524014 12.809445 9.495016 30 C 5.864774 8.201852 7.933827 12.641740 9.044875 31 C 4.513987 6.830118 6.574572 11.406488 7.713096 32 H 6.758273 7.926127 7.030439 8.799533 7.104603 33 H 5.676934 7.564166 7.156248 11.192603 8.008444 34 H 2.412862 4.131842 3.108622 7.020918 3.706617 35 H 2.121047 4.272422 4.332254 9.781133 5.694173 36 H 3.491459 1.081056 2.215508 6.611642 2.942251 37 H 4.824484 2.746889 2.727968 4.584412 2.163205 38 H 6.862393 5.077651 4.648253 2.673097 3.409005 39 H 6.175203 5.882384 4.631250 2.673438 3.409758 40 H 3.766923 4.026869 2.681371 4.593339 2.152986 41 H 4.889239 7.110349 6.236388 9.647076 6.839878 42 H 7.644930 10.048572 9.603982 13.824579 10.567637 43 H 6.510055 8.765633 8.639023 13.542154 9.826064 44 H 3.359442 5.080218 4.953280 9.799776 6.063457 45 H 2.559000 3.872429 3.486097 8.044675 4.415528 46 H 2.756285 4.797821 4.168878 8.518038 5.050298 47 H 2.702948 4.532698 4.421022 9.433036 5.596875 48 H 3.435153 5.726858 5.396926 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403052 0.000000 24 C 2.793522 2.431352 1.402161 0.000000 25 C 2.418729 2.793031 2.410865 1.386606 0.000000 26 C 7.968035 8.999718 8.949285 7.849498 6.649623 27 C 8.627085 9.520709 9.268761 8.057564 6.989287 28 C 10.013382 10.905017 10.627651 9.395674 8.354487 29 C 10.780254 11.773024 11.622371 10.444182 9.319606 30 C 10.267463 11.363590 11.376927 10.291413 9.073722 31 C 8.911885 10.034656 10.110800 9.076641 7.824016 32 H 7.864191 8.296097 8.019597 7.269484 6.781870 33 H 9.012534 9.970279 10.029902 9.139264 8.090665 34 H 5.029987 5.920667 5.768055 4.661253 3.470911 35 H 6.797942 8.064091 8.383666 7.524504 6.151326 36 H 2.940037 4.261529 5.278854 5.290406 4.290519 37 H 1.085435 2.135521 3.390986 3.878725 3.406580 38 H 2.149505 1.085108 2.159810 3.413289 3.878098 39 H 3.878732 3.413564 2.159110 1.085230 2.150528 40 H 3.400187 3.877686 3.395902 2.144960 1.084695 41 H 8.174441 8.951736 8.568071 7.305812 6.341258 42 H 11.858823 12.839135 12.658983 11.460985 10.359961 43 H 11.003272 12.152277 12.248426 11.207970 9.956711 44 H 7.009041 8.164353 8.485002 7.726748 6.498020 45 H 5.334297 6.431848 6.740016 6.042426 4.861756 46 H 6.414793 7.393731 7.255762 6.089313 4.861987 47 H 6.811151 7.960472 8.092396 7.110125 5.798307 48 H 7.818125 8.910499 8.888984 7.764516 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409108 1.387495 0.000000 29 C 2.827353 2.431608 1.387774 0.000000 30 C 2.445073 2.789205 2.385338 1.391877 0.000000 31 C 1.396675 2.382782 2.726782 2.397717 1.386499 32 H 5.507702 5.412714 6.188276 6.973699 7.048157 33 H 3.029132 3.508041 3.875516 3.858561 3.417109 34 H 3.192602 3.612333 4.998947 5.878804 5.632113 35 H 2.761832 4.048052 5.009096 5.062278 4.101937 36 H 7.271822 8.290022 9.587001 10.019010 9.199508 37 H 8.272394 9.073485 10.446861 11.099648 10.461900 38 H 9.975338 10.539752 11.925046 12.764329 12.310599 39 H 8.075381 8.097054 9.379245 10.520241 10.510299 40 H 5.840374 6.067549 7.410601 8.422281 8.265226 41 H 2.147213 1.082981 2.149442 3.407607 3.872098 42 H 3.911809 3.408531 2.150176 1.084655 2.165339 43 H 3.413265 3.873593 3.383502 2.165429 1.084907 44 H 2.739272 3.977383 4.907718 4.960110 4.030725 45 H 3.453169 4.465128 5.683961 6.108584 5.413742 46 H 3.330035 3.685516 4.786141 5.491305 5.257789 47 H 4.009233 4.748987 5.679669 6.002538 5.433627 48 H 2.665101 3.207630 3.966987 4.283610 3.886033 31 32 33 34 35 31 C 0.000000 32 H 6.364315 0.000000 33 H 2.966269 4.162824 0.000000 34 H 4.428313 4.984760 4.935632 0.000000 35 H 2.822146 7.099971 4.714156 3.478516 0.000000 36 H 7.829288 8.731162 8.488403 5.171720 5.219331 37 H 9.082441 8.324628 9.186763 5.558882 6.815412 38 H 10.966879 9.044979 10.806538 6.942932 8.936763 39 H 9.374378 7.322579 9.420430 4.961561 8.060684 40 H 7.073820 6.434649 7.515212 2.703121 5.604233 41 H 3.371245 5.057867 4.093083 3.176177 4.531408 42 H 3.392062 7.730886 4.620616 6.934213 6.071470 43 H 2.137767 7.852656 3.940762 6.552826 4.572769 44 H 2.797190 5.163298 2.684510 3.641794 2.565098 45 H 4.096351 4.613417 3.793139 2.552770 3.055534 46 H 4.260135 7.309911 6.158340 2.615798 3.063791 47 H 4.433392 8.529697 6.745959 3.862677 2.517377 48 H 3.079690 7.765057 5.621485 3.717448 2.482371 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726974 2.462549 0.000000 39 H 6.304188 4.963902 4.307855 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732151 9.991793 7.243482 5.377651 42 H 11.087144 12.184172 13.834921 11.494816 9.443014 43 H 9.714822 11.114501 13.068579 11.478634 9.188302 44 H 5.966142 7.011656 8.965331 8.253347 6.074625 45 H 4.771197 5.428222 7.243917 6.627312 4.575079 46 H 5.814059 6.860940 8.424832 6.308776 3.967854 47 H 5.432722 7.011886 8.900526 7.515423 5.117066 48 H 6.732095 8.111675 9.907493 8.018152 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293570 0.000000 43 H 4.956556 2.523311 0.000000 44 H 4.465408 5.956715 4.509639 0.000000 45 H 4.539699 7.164208 6.067576 1.773179 0.000000 46 H 3.523868 6.455232 6.092823 4.758817 4.400462 47 H 4.917011 6.925799 6.014492 4.911557 4.844851 48 H 3.563082 5.188506 4.586287 4.420259 4.745604 46 47 48 46 H 0.000000 47 H 1.776100 0.000000 48 H 1.774219 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327122 0.0737521 0.0661740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715624288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171564126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000085 -0.000004 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1327 706. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000002874 -0.000002245 2 9 -0.000001204 -0.000001392 -0.000000691 3 9 0.000001082 0.000002849 0.000001940 4 8 -0.000000032 0.000000742 0.000001450 5 7 -0.000000809 -0.000000808 0.000000871 6 7 -0.000003809 0.000001905 0.000001931 7 7 -0.000003302 0.000002874 0.000002729 8 7 0.000001899 -0.000001319 -0.000000076 9 7 0.000000561 0.000001890 0.000001705 10 6 -0.000002616 0.000001979 0.000000540 11 6 -0.000001131 0.000001930 0.000000515 12 6 -0.000001640 0.000000284 0.000000801 13 6 0.000000497 -0.000000819 0.000000348 14 6 0.000000212 -0.000001899 -0.000001091 15 6 0.000002629 -0.000001796 -0.000001894 16 6 0.000000068 -0.000000031 -0.000001087 17 6 -0.000000055 -0.000002933 -0.000000947 18 6 -0.000000652 -0.000000965 -0.000001725 19 6 -0.000000630 0.000001408 0.000000123 20 6 0.000000012 -0.000000876 -0.000000376 21 6 -0.000000516 -0.000001109 0.000000224 22 6 -0.000001377 -0.000000062 0.000000179 23 6 0.000000595 0.000000663 0.000000214 24 6 0.000001196 0.000000935 0.000000524 25 6 0.000000943 0.000000206 0.000000063 26 6 0.000000542 0.000000206 -0.000000093 27 6 0.000000549 0.000001487 0.000000714 28 6 0.000003410 0.000001243 -0.000000541 29 6 0.000000381 0.000000868 0.000001043 30 6 0.000000058 0.000000018 -0.000000529 31 6 0.000001287 -0.000000851 -0.000000713 32 1 -0.000003189 0.000002863 0.000002507 33 1 -0.000002418 0.000000387 0.000000833 34 1 -0.000000167 0.000001377 -0.000000885 35 1 0.000000521 -0.000002159 -0.000001214 36 1 -0.000000844 -0.000003188 -0.000002080 37 1 -0.000001306 -0.000001877 -0.000001076 38 1 -0.000001247 -0.000000670 -0.000000254 39 1 0.000001355 0.000001936 0.000000906 40 1 0.000001304 0.000000697 0.000000230 41 1 0.000001558 0.000001797 0.000000896 42 1 0.000001477 0.000001169 0.000000337 43 1 0.000000333 -0.000000813 -0.000000583 44 1 -0.000001629 -0.000001173 0.000000107 45 1 -0.000001723 -0.000001019 -0.000000224 46 1 0.000002583 -0.000000446 -0.000000762 47 1 0.000002742 -0.000001694 -0.000001634 48 1 0.000002551 -0.000000940 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003809 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001896 RMS 0.000000346 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=-3.05D-10 R= 8.56D-01 Trust test= 8.56D-01 RLast= 2.14D-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 --- 0.00212 0.00312 0.00349 0.00487 0.00818 Eigenvalues --- 0.00925 0.01113 0.01395 0.01563 0.01647 Eigenvalues --- 0.01805 0.01885 0.02044 0.02064 0.02124 Eigenvalues --- 0.02132 0.02147 0.02168 0.02170 0.02179 Eigenvalues --- 0.02194 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02230 0.02241 0.02244 0.02284 0.02344 Eigenvalues --- 0.02473 0.02476 0.02529 0.03170 0.04576 Eigenvalues --- 0.04804 0.04881 0.05160 0.05452 0.05571 Eigenvalues --- 0.05634 0.05988 0.06037 0.06702 0.06888 Eigenvalues --- 0.07168 0.08469 0.08513 0.09393 0.12400 Eigenvalues --- 0.15012 0.15671 0.15874 0.15960 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16021 0.16054 0.16193 0.16741 0.18168 Eigenvalues --- 0.19157 0.20050 0.20782 0.22024 0.22255 Eigenvalues --- 0.22602 0.22984 0.23365 0.23513 0.23809 Eigenvalues --- 0.24115 0.24674 0.24941 0.24963 0.25000 Eigenvalues --- 0.25070 0.25187 0.25526 0.25831 0.26488 Eigenvalues --- 0.27100 0.28595 0.29389 0.30212 0.30447 Eigenvalues --- 0.31290 0.33229 0.34418 0.34469 0.34534 Eigenvalues --- 0.34622 0.34702 0.34849 0.34955 0.35289 Eigenvalues --- 0.35360 0.35390 0.35413 0.35434 0.35444 Eigenvalues --- 0.35654 0.35888 0.35914 0.36447 0.36794 Eigenvalues --- 0.39969 0.41096 0.41680 0.42292 0.42407 Eigenvalues --- 0.42978 0.43897 0.45360 0.46267 0.46431 Eigenvalues --- 0.46554 0.46778 0.47019 0.47096 0.47368 Eigenvalues --- 0.47817 0.47885 0.48924 0.49825 0.52329 Eigenvalues --- 0.52941 0.54042 0.55056 0.56118 0.59522 Eigenvalues --- 0.64090 0.67173 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.69649093D-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= 2.12427602D-03 Quartic linear search produced a step of -0.17272. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 -0.00000 0.00000 0.00000 2.56184 R4 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 -0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72575 R10 2.49745 0.00000 -0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49826 R13 2.46473 0.00000 -0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 -0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 -0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 -0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 -0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59184 R30 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 -0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62030 0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 -0.00000 0.00000 0.00000 2.63933 R45 2.62198 0.00000 -0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62010 0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 -0.00000 0.00000 0.00000 1.56442 A2 1.85054 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0.00061 D118 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 -0.00000 0.00000 0.00000 3.13079 D122 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D123 -0.00976 0.00000 -0.00000 0.00000 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 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.472433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984124 6.706142 2 9 0 -2.014567 10.796674 2.824240 3 9 0 2.463424 9.476742 0.054013 4 8 0 1.049189 8.394197 4.507044 5 7 0 1.083132 11.159740 5.095701 6 7 0 2.108426 10.875185 5.925154 7 7 0 2.701476 12.489278 4.454456 8 7 0 -0.529408 7.361505 6.476535 9 7 0 3.815032 4.264621 11.912758 10 6 0 3.051156 11.699320 5.502454 11 6 0 1.454705 12.114464 4.224612 12 6 0 -0.144495 10.404036 5.144513 13 6 0 -0.084147 9.167633 4.204683 14 6 0 -1.387667 8.321922 4.372476 15 6 0 -1.376572 7.099660 3.447257 16 6 0 -1.519659 7.874140 5.799963 17 6 0 -2.201433 7.296640 8.061840 18 6 0 -0.888157 7.035739 7.764563 19 6 0 3.016158 4.736803 11.211177 20 6 0 0.111800 6.450752 8.664159 21 6 0 -0.089840 6.417466 10.052392 22 6 0 0.857299 5.853092 10.892018 23 6 0 2.034598 5.316308 10.349442 24 6 0 2.251942 5.351310 8.964671 25 6 0 1.295228 5.914991 8.134227 26 6 0 0.062683 9.644582 2.768717 27 6 0 1.203462 9.323689 2.033179 28 6 0 1.350302 9.800759 0.738581 29 6 0 0.393828 10.599939 0.128345 30 6 0 -0.749682 10.926431 0.851607 31 6 0 -0.894268 10.448266 2.144987 32 1 0 4.024257 11.735332 5.973382 33 1 0 0.793804 12.501197 3.462063 34 1 0 0.850301 7.942215 5.352183 35 1 0 -2.242552 8.956607 4.125290 36 1 0 -2.739563 7.104295 8.979501 37 1 0 -0.985690 6.852014 10.484587 38 1 0 0.697517 5.832678 11.965103 39 1 0 3.163956 4.934976 8.549193 40 1 0 1.454668 5.937249 7.061545 41 1 0 1.972492 8.706368 2.480789 42 1 0 0.542993 10.955986 -0.885290 43 1 0 -1.530221 11.547964 0.425604 44 1 0 -0.974826 11.057140 4.873919 45 1 0 -0.276653 10.078843 6.177625 46 1 0 -0.498246 6.482904 3.650940 47 1 0 -2.273614 6.494573 3.601264 48 1 0 -1.346446 7.412664 2.400356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733747 5.428516 0.000000 4 O 4.622069 4.241500 4.795983 0.000000 5 N 5.414159 3.858379 5.491475 2.827702 0.000000 6 N 5.917602 5.159544 6.045822 3.047675 1.349145 7 N 7.604064 5.269114 5.338158 4.416164 2.190412 8 N 2.553796 5.229277 7.394597 2.727144 4.351273 9 N 9.344870 12.619552 13.023935 8.918962 10.073639 10 C 7.198148 5.800788 5.913611 3.990308 2.080796 11 C 6.559103 3.966543 5.036764 3.752946 1.344753 12 C 4.052501 3.005827 5.794334 2.422953 1.442407 13 C 4.016695 2.878527 4.879931 1.405019 2.474862 14 C 2.853973 2.985705 5.900308 2.441639 3.831594 15 C 3.744792 3.803038 5.648910 2.946742 5.025112 16 C 1.735310 4.200127 7.172811 2.922512 4.250372 17 C 1.714951 6.302191 9.520453 4.940420 5.874512 18 C 2.541749 6.310326 8.754666 4.026183 5.293032 19 C 8.184144 11.505257 12.134860 7.886120 9.076880 20 C 3.979979 7.583741 9.424508 4.683725 5.987649 21 C 4.700483 8.667654 10.763174 5.996310 6.959441 22 C 6.075093 9.888158 11.540053 6.874731 7.861858 23 C 6.759626 10.151788 11.112559 6.676679 7.915351 24 C 6.290316 9.249863 9.821595 5.529576 7.076220 25 C 4.973017 7.936090 8.907334 4.400392 6.065065 26 C 5.254787 2.375997 3.627857 2.357634 2.958356 27 C 6.423559 3.626454 2.351176 2.647218 3.572758 28 C 7.602484 4.082176 1.346351 4.033659 4.571947 29 C 7.848394 3.620348 2.355913 4.946494 5.046101 30 C 6.926497 2.346924 3.614112 4.796913 4.628820 31 C 5.593855 1.355670 4.073099 3.684500 3.622570 32 H 7.992821 6.874996 6.525056 4.707904 3.122795 33 H 6.729537 3.346515 4.852810 4.245546 2.133540 34 H 4.077374 4.769266 5.746960 0.978828 3.236117 35 H 2.858919 2.265073 6.244362 3.361191 4.105565 36 H 2.451072 7.214328 10.600185 6.001780 6.792903 37 H 4.426915 8.677548 11.295241 6.500006 7.202542 38 H 6.776696 10.749513 12.580608 7.893522 8.701435 39 H 7.115671 9.692868 9.658492 5.725157 7.416476 40 H 4.911192 7.321500 7.915245 3.567419 5.592584 41 H 6.561705 4.514862 2.593016 2.248477 3.694287 42 H 8.887215 4.508559 2.599714 5.991350 6.008787 43 H 7.368384 2.559781 4.514116 5.766954 5.365644 44 H 4.108954 2.313025 6.127864 3.364892 2.072415 45 H 3.472634 3.844583 6.735664 2.717854 2.046439 46 H 4.221858 4.646641 5.538271 2.603941 5.144014 47 H 3.518539 4.379378 6.626904 3.933196 5.938423 48 H 4.646038 3.475283 4.927561 3.337755 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428108 6.389168 0.000000 9 N 9.080939 11.158461 7.616914 0.000000 10 C 1.321595 1.358164 5.708408 9.846332 0.000000 11 C 2.203408 1.322025 5.621253 11.238272 2.086595 12 C 2.430439 3.594991 3.343566 9.958886 3.466709 13 C 3.268506 4.342281 2.936268 9.932651 4.233648 14 C 4.599199 5.839063 2.466997 10.019263 5.690942 15 C 5.704364 6.833220 3.156386 10.327386 6.707121 16 C 4.710089 6.397488 1.304278 8.879967 5.967651 17 C 5.995523 8.000952 2.305009 7.760191 7.315992 18 C 5.206177 7.320065 1.376169 6.856136 6.510324 19 C 8.151426 10.288497 6.471239 1.163345 9.003743 20 C 5.573533 7.803320 2.454856 5.389480 6.795856 21 C 6.460475 8.717525 3.724404 4.831535 7.646292 22 C 7.173317 9.427734 4.867727 3.509035 8.248563 23 C 7.104990 9.308441 5.075073 2.592286 8.078956 24 C 6.306540 8.455453 4.238822 3.509325 7.274814 25 C 5.490429 7.664169 2.858259 4.832228 6.593024 26 C 3.957593 4.230512 4.394420 11.253337 4.541612 27 C 4.286440 4.257650 5.157171 11.402655 4.592763 28 C 5.350671 4.781373 6.512096 12.711647 5.402955 29 C 6.051330 5.254528 7.186051 13.809898 6.095168 30 C 5.823426 5.228145 6.663110 13.695452 6.055915 31 C 4.846452 4.735900 5.331371 12.482961 5.329549 32 H 2.100616 2.150656 6.333987 9.546281 1.081663 33 H 3.230939 2.150395 6.103636 12.181267 3.146719 34 H 3.242450 4.990845 1.872162 8.084273 4.356854 35 H 5.084433 6.085353 3.317765 10.924913 6.119020 36 H 6.859420 8.892636 3.348997 7.722075 8.169243 37 H 6.822601 9.040819 4.065988 5.637482 8.038293 38 H 7.993655 10.234060 5.828125 3.490049 9.040074 39 H 6.579195 8.605129 4.881075 3.490966 7.419683 40 H 5.109012 7.161042 2.511434 5.648298 6.179078 41 H 4.072578 4.328646 4.902464 10.587073 4.387680 42 H 6.988509 5.960111 8.262373 14.807790 6.902660 43 H 6.628531 5.918190 7.425754 14.614155 6.840053 44 H 3.262613 3.967639 4.052714 10.891570 4.125043 45 H 2.527153 4.201043 2.745388 9.134484 3.762461 46 H 5.590968 6.852764 2.959205 9.580333 6.575512 47 H 6.617590 7.836832 3.472896 10.541595 7.684861 48 H 6.029046 6.810066 4.157571 11.271061 6.880214 11 12 13 14 15 11 C 0.000000 12 C 2.515795 0.000000 13 C 3.324497 1.554224 0.000000 14 C 4.741763 2.544939 1.562864 0.000000 15 C 5.811081 3.913769 2.553540 1.532996 0.000000 16 C 5.413771 2.953144 2.505740 1.501882 2.481032 17 C 7.162618 4.732621 4.781336 3.914693 4.691862 18 C 6.619192 4.331641 4.226600 3.661971 4.345315 19 C 10.280083 8.883224 8.850712 8.889015 9.228089 20 C 7.320560 5.299249 5.225587 4.916118 5.463735 21 C 8.294844 6.323212 6.462133 6.129662 6.763792 22 C 9.166023 7.399223 7.522829 7.323895 7.872013 23 C 9.168683 7.597678 7.555121 7.514635 7.902948 24 C 8.297228 6.772485 6.532926 6.569592 6.831156 25 C 7.331029 5.582357 5.284285 5.209800 5.523553 26 C 3.187111 2.502818 1.520210 2.534756 3.001416 27 C 3.557236 3.558727 2.529372 3.631776 3.688155 28 C 4.185277 4.691546 3.804255 4.784207 4.697734 29 C 4.494291 5.048773 4.347009 5.135731 5.138233 30 C 4.200942 4.366714 3.844402 4.425722 4.666322 31 C 3.552285 3.092130 2.557081 3.118732 3.625146 32 H 3.131219 4.453972 5.157554 6.595695 7.552464 33 H 1.080664 2.847654 3.526320 4.801459 5.821284 34 H 4.363987 2.663326 1.921354 2.472349 3.049198 35 H 4.863295 2.745125 2.170149 1.093048 2.158218 36 H 8.081006 5.685930 5.840161 4.953274 5.697674 37 H 8.534412 6.468451 6.753671 6.299216 7.052527 38 H 9.997468 8.253893 8.482750 8.257864 8.857810 39 H 8.553864 7.242121 6.880431 7.045115 7.164636 40 H 6.797513 5.117081 4.578755 4.582208 4.736053 41 H 3.863177 3.802517 2.722929 3.875171 3.838203 42 H 5.318307 6.093916 5.431329 6.189495 6.109578 43 H 4.864480 5.049446 4.694522 5.099555 5.379721 44 H 2.728031 1.090511 2.193495 2.811280 4.225921 45 H 3.309927 1.091117 2.181711 2.753123 4.188109 46 H 5.988120 4.210839 2.772341 2.166488 1.092397 47 H 6.772895 4.711546 3.507582 2.172298 1.092947 48 H 5.768993 4.233602 2.815832 2.172029 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431956 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726432 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466764 4.226135 0.000000 21 C 4.716931 3.032173 2.500747 3.716805 1.403196 22 C 5.971900 4.410169 3.771770 2.451252 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532180 4.942870 3.760025 2.451211 2.424725 25 C 4.148571 3.760430 2.481915 3.717169 1.402986 26 C 3.850548 6.217411 5.715648 10.202178 6.705162 27 C 4.868803 7.214360 6.516007 10.419262 7.308583 28 C 6.129121 8.515607 7.875307 11.751340 8.693171 29 C 6.577132 8.977054 8.524015 12.809455 9.495020 30 C 5.864774 8.201855 7.933828 12.641746 9.044878 31 C 4.513988 6.830122 6.574573 11.406491 7.713099 32 H 6.758245 7.926087 7.030385 8.799441 7.104532 33 H 5.676931 7.564180 7.156237 11.192562 8.008422 34 H 2.412851 4.131839 3.108619 7.020926 3.706620 35 H 2.121047 4.272424 4.332254 9.781134 5.694173 36 H 3.491460 1.081056 2.215508 6.611635 2.942249 37 H 4.824476 2.746895 2.727966 4.584412 2.163205 38 H 6.862389 5.077653 4.648253 2.673097 3.409005 39 H 6.175209 5.882378 4.631250 2.673438 3.409758 40 H 3.766929 4.026861 2.681370 4.593339 2.152986 41 H 4.889237 7.110353 6.236392 9.647091 6.839886 42 H 7.644928 10.048573 9.603983 13.824591 10.567641 43 H 6.510056 8.765636 8.639024 13.542158 9.826066 44 H 3.359447 5.080233 4.953281 9.799768 6.063455 45 H 2.558985 3.872428 3.486085 8.044665 4.415516 46 H 2.756287 4.797817 4.168879 8.518045 5.050302 47 H 2.702949 4.532688 4.421019 9.433038 5.596876 48 H 3.435156 5.726855 5.396927 10.189362 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410865 1.386605 0.000000 26 C 7.968028 8.999713 8.949291 7.849515 6.649640 27 C 8.627082 9.520709 9.268771 8.057585 6.989308 28 C 10.013380 10.905018 10.627663 9.395696 8.354508 29 C 10.780247 11.773021 11.622379 10.444201 9.319624 30 C 10.267454 11.363583 11.376932 10.291430 9.073739 31 C 8.911875 10.034649 10.110803 9.076656 7.824031 32 H 7.864084 8.295984 8.019508 7.269431 6.781829 33 H 9.012495 9.970235 10.029865 9.139242 8.090652 34 H 5.029979 5.920664 5.768062 4.661271 3.470931 35 H 6.797937 8.064087 8.383666 7.524510 6.151333 36 H 2.940044 4.261531 5.278849 5.290397 4.290509 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400189 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568084 7.305835 6.341280 42 H 11.858817 12.839132 12.658992 11.461005 10.359980 43 H 11.003261 12.152269 12.248430 11.207985 9.956727 44 H 7.009020 8.164332 8.484995 7.726757 6.498034 45 H 5.334266 6.431821 6.740005 6.042431 4.861765 46 H 6.414801 7.393739 7.255768 6.089316 4.861989 47 H 6.811158 7.960478 8.092398 7.110122 5.798302 48 H 7.818129 8.910504 8.888990 7.764522 6.488354 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387774 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726782 2.397716 1.386499 32 H 5.507739 5.412773 6.188356 6.973779 7.048220 33 H 3.029111 3.508004 3.875488 3.858554 3.417121 34 H 3.192600 3.612337 4.998951 5.878805 5.632112 35 H 2.761831 4.048048 5.009091 5.062273 4.101935 36 H 7.271828 8.290027 9.587006 10.019013 9.199512 37 H 8.272374 9.073470 10.446846 11.099629 10.461878 38 H 9.975327 10.539746 11.925041 12.764319 12.310585 39 H 8.075407 8.097085 9.379278 10.520271 10.510325 40 H 5.840404 6.067581 7.410633 8.422311 8.265255 41 H 2.147213 1.082981 2.149442 3.407606 3.872098 42 H 3.911809 3.408530 2.150176 1.084655 2.165339 43 H 3.413265 3.873593 3.383503 2.165429 1.084907 44 H 2.739273 3.977385 4.907722 4.960112 4.030728 45 H 3.453170 4.465135 5.683970 6.108590 5.413745 46 H 3.330040 3.685514 4.786140 5.491306 5.257796 47 H 4.009236 4.748983 5.679665 6.002537 5.433632 48 H 2.665107 3.207626 3.966982 4.283609 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364357 0.000000 33 H 2.966277 4.162824 0.000000 34 H 4.428309 4.984738 4.935592 0.000000 35 H 2.822147 7.099976 4.714175 3.478506 0.000000 36 H 7.829294 8.731123 8.488425 5.171718 5.219334 37 H 9.082418 8.324501 9.186714 5.558864 6.815400 38 H 10.966864 9.044846 10.806485 6.942924 8.936756 39 H 9.374402 7.322552 9.420415 4.961588 8.060693 40 H 7.073848 6.434645 7.515213 2.703159 5.604244 41 H 3.371244 5.057921 4.093035 3.176185 4.531402 42 H 3.392062 7.730975 4.620613 6.934215 6.071466 43 H 2.137767 7.852718 3.940790 6.552823 4.572769 44 H 2.797192 5.163293 2.684528 3.641783 2.565115 45 H 4.096351 4.613404 3.793146 2.552755 3.055528 46 H 4.260144 7.309909 6.158321 2.615798 3.063791 47 H 4.433399 8.529694 6.745959 3.862672 2.517376 48 H 3.079702 7.765077 5.621482 3.717446 2.482371 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304176 4.963904 4.307857 0.000000 40 H 4.757323 4.302250 4.962771 2.477764 0.000000 41 H 8.185558 8.732139 9.991790 7.243516 5.377685 42 H 11.087146 12.184153 13.834912 11.494847 9.443043 43 H 9.714827 11.114477 13.068563 11.478659 9.188329 44 H 5.966162 7.011619 8.965301 8.253366 6.074655 45 H 4.771202 5.428174 7.243882 6.627329 4.575105 46 H 5.814051 6.860946 8.424841 6.308779 3.967851 47 H 5.432707 7.011894 8.900535 7.515418 5.117054 48 H 6.732089 8.111675 9.907499 8.018158 5.634694 41 42 43 44 45 41 H 0.000000 42 H 4.293570 0.000000 43 H 4.956557 2.523311 0.000000 44 H 4.465409 5.956719 4.509642 0.000000 45 H 4.539707 7.164215 6.067577 1.773178 0.000000 46 H 3.523861 6.455233 6.092831 4.758827 4.400456 47 H 4.917004 6.925796 6.014500 4.911570 4.844841 48 H 3.563073 5.188505 4.586298 4.420274 4.745601 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737522 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8711564127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8167504695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000021 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000316 -0.000002830 -0.000002213 2 9 -0.000000544 -0.000001596 -0.000000869 3 9 0.000001860 0.000002702 0.000001470 4 8 0.000000612 0.000000676 0.000000610 5 7 -0.000001399 0.000000640 0.000000632 6 7 -0.000002764 0.000001566 0.000001084 7 7 -0.000002872 0.000002258 0.000001818 8 7 0.000000631 -0.000000891 -0.000000452 9 7 0.000000263 0.000001963 0.000001378 10 6 -0.000002462 0.000002249 0.000002246 11 6 -0.000002438 0.000001195 0.000001146 12 6 -0.000001895 -0.000000139 0.000000147 13 6 0.000000098 0.000000128 -0.000000451 14 6 0.000000217 -0.000001664 -0.000001037 15 6 0.000002668 -0.000001156 -0.000001247 16 6 0.000000368 -0.000001294 -0.000001076 17 6 -0.000000210 -0.000002520 -0.000001448 18 6 0.000000226 -0.000001449 -0.000001372 19 6 -0.000000128 0.000001334 0.000000661 20 6 0.000000122 -0.000000740 -0.000000459 21 6 -0.000000674 -0.000001098 -0.000000492 22 6 -0.000000735 -0.000000387 -0.000000017 23 6 0.000000172 0.000000741 0.000000317 24 6 0.000001002 0.000001002 0.000000690 25 6 0.000000624 0.000000483 0.000000166 26 6 0.000000303 0.000000044 0.000000166 27 6 0.000000878 0.000001402 0.000000735 28 6 0.000002098 0.000001395 0.000000552 29 6 0.000000881 0.000000880 0.000000529 30 6 0.000000314 -0.000000123 -0.000000311 31 6 0.000000395 -0.000000719 -0.000000199 32 1 -0.000002929 0.000003039 0.000002487 33 1 -0.000002292 0.000000547 0.000000977 34 1 0.000000727 0.000000278 0.000000138 35 1 0.000000307 -0.000002031 -0.000001288 36 1 -0.000000796 -0.000003120 -0.000001913 37 1 -0.000001319 -0.000001943 -0.000000994 38 1 -0.000001231 -0.000000724 -0.000000240 39 1 0.000001348 0.000001958 0.000000977 40 1 0.000001308 0.000000738 0.000000253 41 1 0.000001541 0.000001785 0.000000865 42 1 0.000001386 0.000001169 0.000000430 43 1 0.000000236 -0.000000805 -0.000000589 44 1 -0.000001816 -0.000001005 -0.000000151 45 1 -0.000001592 -0.000000701 -0.000000164 46 1 0.000002588 -0.000000475 -0.000000781 47 1 0.000002658 -0.000001873 -0.000001699 48 1 0.000002582 -0.000000888 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003120 RMS 0.000001357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000117 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= -1.11D-10 DEPred=-9.47D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.22D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00314 0.00394 0.00482 0.00818 Eigenvalues --- 0.00877 0.01076 0.01298 0.01538 0.01649 Eigenvalues --- 0.01805 0.01888 0.02049 0.02064 0.02124 Eigenvalues --- 0.02133 0.02147 0.02166 0.02170 0.02187 Eigenvalues --- 0.02194 0.02203 0.02205 0.02217 0.02225 Eigenvalues --- 0.02230 0.02240 0.02244 0.02284 0.02344 Eigenvalues --- 0.02463 0.02485 0.02517 0.03179 0.04629 Eigenvalues --- 0.04766 0.04878 0.05180 0.05465 0.05581 Eigenvalues --- 0.05633 0.05940 0.06041 0.06769 0.07039 Eigenvalues --- 0.07317 0.08483 0.08493 0.09418 0.12449 Eigenvalues --- 0.15090 0.15448 0.15787 0.15899 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16010 Eigenvalues --- 0.16035 0.16051 0.16155 0.16723 0.18340 Eigenvalues --- 0.19109 0.20356 0.20979 0.21868 0.22039 Eigenvalues --- 0.22510 0.22917 0.23304 0.23593 0.23910 Eigenvalues --- 0.24140 0.24682 0.24943 0.24963 0.24995 Eigenvalues --- 0.25101 0.25313 0.25495 0.25826 0.26621 Eigenvalues --- 0.27123 0.28506 0.29417 0.30172 0.30472 Eigenvalues --- 0.32346 0.33306 0.34405 0.34454 0.34558 Eigenvalues --- 0.34678 0.34729 0.34872 0.34963 0.35290 Eigenvalues --- 0.35360 0.35385 0.35420 0.35438 0.35458 Eigenvalues --- 0.35658 0.35899 0.35916 0.36454 0.36776 Eigenvalues --- 0.40871 0.41111 0.41693 0.42026 0.42311 Eigenvalues --- 0.42978 0.43902 0.45365 0.46054 0.46407 Eigenvalues --- 0.46707 0.46914 0.47057 0.47349 0.47390 Eigenvalues --- 0.47863 0.48183 0.49426 0.50375 0.52154 Eigenvalues --- 0.52379 0.53973 0.54209 0.56159 0.59432 Eigenvalues --- 0.63873 0.67271 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.40653063D-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= 2.38647702D-03 Quartic linear search produced a step of -0.00327. Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 -0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 -0.00000 0.00000 0.00000 2.54122 R9 2.72575 0.00000 0.00000 -0.00000 -0.00000 2.72575 R10 2.49745 0.00000 -0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49826 0.00000 0.00000 -0.00000 -0.00000 2.49826 R13 2.46473 0.00000 -0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 -0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 -0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59184 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 -0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 -0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 -0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 -0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 -0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 -0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 -0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 -0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62010 0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 -0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11238 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 -0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 -0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21177 0.00000 -0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90272 0.00000 -0.00000 0.00000 0.00000 1.90273 A17 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93472 0.00000 -0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 -0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 -0.00000 0.00000 0.00000 1.93972 A28 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 -0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 -0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 -0.00000 0.00000 0.00000 1.89241 A39 1.98202 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-0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 -0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 -0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 -0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08253 -0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 -0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 -0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 -0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06328 0.00000 -0.00000 0.00000 0.00000 2.06329 A76 2.10039 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0.00000 3.06135 D10 -0.01006 0.00000 -0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00001 -0.00001 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00001 -0.00001 0.09596 D14 -1.55477 0.00000 0.00000 -0.00001 -0.00001 -1.55479 D15 2.58896 -0.00000 0.00000 -0.00002 -0.00002 2.58894 D16 0.54005 -0.00000 0.00000 -0.00002 -0.00002 0.54003 D17 1.47931 0.00000 0.00000 -0.00001 -0.00001 1.47931 D18 -0.66014 -0.00000 0.00000 -0.00001 -0.00001 -0.66015 D19 -2.70905 -0.00000 0.00000 -0.00001 -0.00001 -2.70906 D20 -0.00450 0.00000 -0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 -0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 -0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 -0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 -0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94411 -0.00000 0.00000 -0.00001 -0.00001 0.94411 D31 3.06643 -0.00000 0.00000 -0.00001 -0.00001 3.06642 D32 -1.10367 -0.00000 0.00000 -0.00001 -0.00001 -1.10367 D33 3.06503 0.00000 0.00000 -0.00000 -0.00000 3.06503 D34 -1.09584 0.00000 0.00000 -0.00000 -0.00000 -1.09584 D35 1.01725 -0.00000 0.00000 -0.00000 -0.00000 1.01725 D36 -1.11994 0.00000 0.00000 -0.00000 -0.00000 -1.11995 D37 1.00237 0.00000 0.00000 -0.00000 -0.00000 1.00237 D38 3.11546 0.00000 0.00000 -0.00000 -0.00000 3.11546 D39 -1.04035 -0.00000 -0.00000 0.00000 0.00000 -1.04035 D40 1.07900 0.00000 -0.00000 0.00000 0.00000 1.07900 D41 -3.13802 -0.00000 -0.00000 0.00000 0.00000 -3.13802 D42 3.12869 0.00000 -0.00000 0.00000 0.00000 3.12869 D43 -1.03515 0.00000 -0.00000 0.00000 0.00000 -1.03514 D44 1.03102 0.00000 -0.00000 0.00000 0.00000 1.03102 D45 1.03268 -0.00000 -0.00000 0.00000 0.00000 1.03268 D46 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0.00493 D101 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03238 0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 -0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 -0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 -0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 -0.00000 0.00000 0.00000 3.13924 D110 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 -0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D115 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 -0.00000 0.00000 0.00000 3.13080 D122 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D123 -0.00976 0.00000 -0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.214379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984126 6.706140 2 9 0 -2.014566 10.796684 2.824247 3 9 0 2.463402 9.476722 0.053996 4 8 0 1.049189 8.394200 4.507040 5 7 0 1.083143 11.159736 5.095700 6 7 0 2.108427 10.875183 5.925165 7 7 0 2.701498 12.489261 4.454460 8 7 0 -0.529405 7.361515 6.476536 9 7 0 3.815028 4.264626 11.912766 10 6 0 3.051166 11.699311 5.502468 11 6 0 1.454728 12.114453 4.224608 12 6 0 -0.144489 10.404041 5.144512 13 6 0 -0.084148 9.167638 4.204681 14 6 0 -1.387668 8.321928 4.372476 15 6 0 -1.376573 7.099664 3.447258 16 6 0 -1.519656 7.874149 5.799965 17 6 0 -2.201433 7.296640 8.061837 18 6 0 -0.888155 7.035743 7.764562 19 6 0 3.016156 4.736807 11.211182 20 6 0 0.111801 6.450756 8.664159 21 6 0 -0.089859 6.417432 10.052389 22 6 0 0.857279 5.853057 10.892016 23 6 0 2.034598 5.316312 10.349445 24 6 0 2.251963 5.351353 8.964678 25 6 0 1.295250 5.915032 8.134233 26 6 0 0.062678 9.644584 2.768714 27 6 0 1.203451 9.323683 2.033171 28 6 0 1.350287 9.800748 0.738569 29 6 0 0.393812 10.599930 0.128338 30 6 0 -0.749693 10.926430 0.851605 31 6 0 -0.894272 10.448271 2.144988 32 1 0 4.024263 11.735320 5.973404 33 1 0 0.793835 12.501182 3.462050 34 1 0 0.850303 7.942220 5.352179 35 1 0 -2.242553 8.956612 4.125291 36 1 0 -2.739565 7.104292 8.979497 37 1 0 -0.985725 6.851949 10.484581 38 1 0 0.697480 5.832613 11.965098 39 1 0 3.163992 4.935048 8.549205 40 1 0 1.454706 5.937318 7.061555 41 1 0 1.972482 8.706360 2.480778 42 1 0 0.542972 10.955972 -0.885300 43 1 0 -1.530231 11.547966 0.425605 44 1 0 -0.974817 11.057150 4.873921 45 1 0 -0.276647 10.078846 6.177623 46 1 0 -0.498250 6.482906 3.650943 47 1 0 -2.273618 6.494580 3.601266 48 1 0 -1.346446 7.412667 2.400357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622070 4.241499 4.795983 0.000000 5 N 5.414163 3.858381 5.491487 2.827695 0.000000 6 N 5.917599 5.159547 6.045852 3.047678 1.349144 7 N 7.604067 5.269125 5.338180 4.416154 2.190411 8 N 2.553797 5.229274 7.394593 2.727144 4.351264 9 N 9.344871 12.619554 13.023950 8.918970 10.073635 10 C 7.198146 5.800796 5.913646 3.990306 2.080796 11 C 6.559111 3.966551 5.036769 3.752933 1.344753 12 C 4.052506 3.005825 5.794339 2.422952 1.442407 13 C 4.016695 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900302 2.441639 3.831594 15 C 3.744788 3.803043 5.648897 2.946741 5.025111 16 C 1.735309 4.200124 7.172806 2.922511 4.250368 17 C 1.714952 6.302189 9.520450 4.940421 5.874514 18 C 2.541750 6.310325 8.754664 4.026184 5.293029 19 C 8.184144 11.505258 12.134872 7.886127 9.076876 20 C 3.979980 7.583740 9.424511 4.683728 5.987645 21 C 4.700482 8.667664 10.763190 5.996328 6.959465 22 C 6.075092 9.888167 11.540072 6.874748 7.861878 23 C 6.759627 10.151789 11.112568 6.676685 7.915346 24 C 6.290320 9.249854 9.821590 5.529568 7.076189 25 C 4.973021 7.936080 8.907325 4.400381 6.065030 26 C 5.254785 2.375997 3.627857 2.357634 2.958360 27 C 6.423555 3.626454 2.351176 2.647218 3.572765 28 C 7.602479 4.082177 1.346350 4.033659 4.571958 29 C 7.848388 3.620348 2.355913 4.946493 5.046112 30 C 6.926492 2.346925 3.614112 4.796912 4.628829 31 C 5.593852 1.355670 4.073098 3.684500 3.622576 32 H 7.992816 6.875004 6.525101 4.707904 3.122795 33 H 6.729547 3.346524 4.852797 4.245528 2.133539 34 H 4.077376 4.769265 5.746958 0.978827 3.236110 35 H 2.858917 2.265074 6.244355 3.361191 4.105569 36 H 2.451071 7.214325 10.600182 6.001782 6.792908 37 H 4.426911 8.677567 11.295265 6.500032 7.202589 38 H 6.776693 10.749528 12.580634 7.893545 8.701471 39 H 7.115675 9.692852 9.658478 5.725140 7.416425 40 H 4.911198 7.321479 7.915221 3.567388 5.592521 41 H 6.561702 4.514862 2.593016 2.248478 3.694292 42 H 8.887208 4.508560 2.599714 5.991349 6.008799 43 H 7.368380 2.559782 4.514116 5.766954 5.365653 44 H 4.108962 2.313025 6.127869 3.364893 2.072416 45 H 3.472638 3.844579 6.735668 2.717852 2.046438 46 H 4.221852 4.646646 5.538262 2.603942 5.144012 47 H 3.518533 4.379380 6.626888 3.933196 5.938422 48 H 4.646035 3.475290 4.927542 3.337752 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428096 6.389156 0.000000 9 N 9.080932 11.158446 7.616916 0.000000 10 C 1.321595 1.358164 5.708394 9.846317 0.000000 11 C 2.203408 1.322025 5.621244 11.238264 2.086595 12 C 2.430438 3.594992 3.343563 9.958888 3.466708 13 C 3.268511 4.342280 2.936266 9.932657 4.233652 14 C 4.599199 5.839064 2.466997 10.019267 5.690943 15 C 5.704366 6.833219 3.156388 10.327390 6.707123 16 C 4.710082 6.397483 1.304278 8.879969 5.967644 17 C 5.995518 8.000952 2.305009 7.760190 7.315988 18 C 5.206169 7.320058 1.376169 6.856137 6.510314 19 C 8.151418 10.288482 6.471241 1.163345 9.003727 20 C 5.573524 7.803310 2.454857 5.389480 6.795843 21 C 6.460495 8.717546 3.724409 4.831534 7.646311 22 C 7.173335 9.427751 4.867731 3.509034 8.248579 23 C 7.104981 9.308427 5.075075 2.592286 8.078940 24 C 6.306501 8.455406 4.238822 3.509326 7.274764 25 C 5.490386 7.664121 2.858257 4.832229 6.592974 26 C 3.957606 4.230520 4.394418 11.253344 4.541626 27 C 4.286462 4.257661 5.157169 11.402666 4.592785 28 C 5.350697 4.781393 6.512093 12.711659 5.402986 29 C 6.051353 5.254553 7.186048 13.809908 6.095198 30 C 5.823443 5.228167 6.663107 13.695459 6.055939 31 C 4.846463 4.735913 5.331369 12.482967 5.329564 32 H 2.100616 2.150657 6.333972 9.546259 1.081664 33 H 3.230938 2.150395 6.103628 12.181259 3.146719 34 H 3.242447 4.990833 1.872162 8.084280 4.356847 35 H 5.084436 6.085360 3.317765 10.924916 6.119025 36 H 6.859417 8.892639 3.348998 7.722076 8.169240 37 H 6.822644 9.040867 4.065995 5.637480 8.038337 38 H 7.993690 10.234097 5.828130 3.490047 9.040109 39 H 6.579134 8.605055 4.881073 3.490968 7.419608 40 H 5.108938 7.160963 2.511429 5.648298 6.178996 41 H 4.072601 4.328652 4.902461 10.587086 4.387701 42 H 6.988535 5.960139 8.262370 14.807801 6.902693 43 H 6.628547 5.918213 7.425752 14.614161 6.840075 44 H 3.262610 3.967643 4.052713 10.891571 4.125043 45 H 2.527146 4.201041 2.745382 9.134485 3.762456 46 H 5.590970 6.852761 2.959205 9.580337 6.575513 47 H 6.617591 7.836831 3.472900 10.541600 7.684862 48 H 6.029049 6.810066 4.157572 11.271065 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515796 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811079 3.913771 2.553540 1.532997 0.000000 16 C 5.413768 2.953143 2.505739 1.501882 2.481033 17 C 7.162623 4.732626 4.781337 3.914692 4.691858 18 C 6.619190 4.331643 4.226601 3.661971 4.345314 19 C 10.280074 8.883226 8.850717 8.889018 9.228092 20 C 7.320556 5.299251 5.225590 4.916120 5.463735 21 C 8.294868 6.323235 6.462148 6.129667 6.763788 22 C 9.166044 7.399243 7.522844 7.323900 7.872010 23 C 9.168675 7.597680 7.555125 7.514638 7.902950 24 C 8.297191 6.772467 6.532918 6.569593 6.831164 25 C 7.330990 5.582336 5.284274 5.209799 5.523561 26 C 3.187111 2.502820 1.520210 2.534754 3.001414 27 C 3.557237 3.558731 2.529371 3.631771 3.688147 28 C 4.185283 4.691551 3.804256 4.784201 4.697724 29 C 4.494302 5.048777 4.347008 5.135725 5.138225 30 C 4.200954 4.366717 3.844402 4.425718 4.666319 31 C 3.552293 3.092131 2.557080 3.118730 3.625146 32 H 3.131220 4.453971 5.157558 6.595696 7.552466 33 H 1.080664 2.847654 3.526312 4.801458 5.821278 34 H 4.363975 2.663325 1.921354 2.472349 3.049197 35 H 4.863302 2.745129 2.170149 1.093048 2.158218 36 H 8.081013 5.685936 5.840163 4.953272 5.697669 37 H 8.534461 6.468491 6.753695 6.299224 7.052520 38 H 9.997506 8.253924 8.482771 8.257871 8.857805 39 H 8.553804 7.242090 6.880415 7.045113 7.164646 40 H 6.797445 5.117039 4.578729 4.582204 4.736067 41 H 3.863173 3.802521 2.722929 3.875167 3.838193 42 H 5.318321 6.093921 5.431329 6.189489 6.109569 43 H 4.864495 5.049448 4.694522 5.099553 5.379720 44 H 2.728038 1.090511 2.193497 2.811286 4.225928 45 H 3.309928 1.091117 2.181709 2.753122 4.188108 46 H 5.988116 4.210842 2.772344 2.166489 1.092397 47 H 6.772893 4.711547 3.507581 2.172297 1.092947 48 H 5.768991 4.233604 2.815831 2.172029 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716933 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410165 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850546 6.217411 5.715648 10.202184 6.705164 27 C 4.868799 7.214358 6.516006 10.419271 7.308585 28 C 6.129117 8.515605 7.875306 11.751350 8.693174 29 C 6.577126 8.977050 8.524013 12.809463 9.495021 30 C 5.864770 8.201852 7.933826 12.641752 9.044879 31 C 4.513985 6.830121 6.574572 11.406496 7.713099 32 H 6.758236 7.926078 7.030371 8.799419 7.104515 33 H 5.676929 7.564188 7.156237 11.192555 8.008419 34 H 2.412852 4.131841 3.108622 7.020933 3.706624 35 H 2.121046 4.272423 4.332254 9.781136 5.694175 36 H 3.491458 1.081056 2.215509 6.611636 2.942250 37 H 4.824480 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681372 4.593339 2.152987 41 H 4.889233 7.110351 6.236392 9.647101 6.839889 42 H 7.644922 10.048569 9.603981 13.824599 10.567642 43 H 6.510052 8.765633 8.639022 13.542163 9.826067 44 H 3.359449 5.080239 4.953284 9.799769 6.063457 45 H 2.558981 3.872432 3.486085 8.044665 4.415517 46 H 2.756287 4.797810 4.168875 8.518047 5.050300 47 H 2.702951 4.532682 4.421018 9.433043 5.596877 48 H 3.435156 5.726851 5.396925 10.189365 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968043 8.999728 8.949296 7.849508 6.649630 27 C 8.627098 9.520726 9.268778 8.057579 6.989298 28 C 10.013396 10.905036 10.627671 9.395691 8.354499 29 C 10.780261 11.773036 11.622385 10.444195 9.319615 30 C 10.267467 11.363597 11.376936 10.291423 9.073730 31 C 8.911887 10.034661 10.110806 9.076649 7.824022 32 H 7.864099 8.295995 8.019486 7.269374 6.781773 33 H 9.012519 9.970255 10.029859 9.139208 8.090617 34 H 5.029996 5.920679 5.768068 4.661265 3.470921 35 H 6.797942 8.064092 8.383669 7.524509 6.151331 36 H 2.940036 4.261526 5.278850 5.290403 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159812 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400189 3.877687 3.395902 2.144960 1.084694 41 H 8.174457 8.951757 8.568093 7.305830 6.341270 42 H 11.858831 12.839148 12.658998 11.460999 10.359970 43 H 11.003273 12.152282 12.248433 11.207978 9.956718 44 H 7.009041 8.164351 8.484996 7.726741 6.498016 45 H 5.334290 6.431841 6.740006 6.042411 4.861741 46 H 6.414794 7.393734 7.255770 6.089324 4.861996 47 H 6.811149 7.960472 8.092402 7.110137 5.798317 48 H 7.818126 8.910503 8.888991 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507755 5.412800 6.188393 6.973814 7.048247 33 H 3.029101 3.507988 3.875477 3.858551 3.417125 34 H 3.192599 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009086 5.062267 4.101931 36 H 7.271827 8.290025 9.587004 10.019009 9.199509 37 H 8.272398 9.073494 10.446871 11.099651 10.461900 38 H 9.975348 10.539770 11.925066 12.764342 12.310606 39 H 8.075392 8.097070 9.379264 10.520256 10.510311 40 H 5.840380 6.067556 7.410610 8.422288 8.265234 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150175 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165429 1.084907 44 H 2.739276 3.977389 4.907727 4.960117 4.030732 45 H 3.453170 4.465137 5.683974 6.108592 5.413746 46 H 3.330042 3.685511 4.786135 5.491303 5.257797 47 H 4.009233 4.748974 5.679653 6.002525 5.433625 48 H 2.665103 3.207613 3.966968 4.283598 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364374 0.000000 33 H 2.966278 4.162825 0.000000 34 H 4.428308 4.984731 4.935577 0.000000 35 H 2.822145 7.099980 4.714182 3.478506 0.000000 36 H 7.829292 8.731115 8.488437 5.171722 5.219332 37 H 9.082439 8.324542 9.186763 5.558888 6.815409 38 H 10.966883 9.044878 10.806522 6.942945 8.936763 39 H 9.374387 7.322466 9.420359 4.961573 8.060690 40 H 7.073826 6.434556 7.515151 2.703127 5.604240 41 H 3.371244 5.057948 4.093016 3.176183 4.531398 42 H 3.392061 7.731015 4.620612 6.934213 6.071459 43 H 2.137768 7.852743 3.940800 6.552823 4.572766 44 H 2.797195 5.163291 2.684538 3.641783 2.565124 45 H 4.096350 4.613397 3.793150 2.552752 3.055530 46 H 4.260147 7.309911 6.158312 2.615798 3.063792 47 H 4.433397 8.529694 6.745955 3.862673 2.517373 48 H 3.079702 7.765082 5.621475 3.717444 2.482372 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726971 2.462550 0.000000 39 H 6.304186 4.963904 4.307858 0.000000 40 H 4.757335 4.302251 4.962771 2.477763 0.000000 41 H 8.185558 8.732164 9.991816 7.243500 5.377658 42 H 11.087142 12.184175 13.834935 11.494832 9.443021 43 H 9.714823 11.114498 13.068583 11.478645 9.188310 44 H 5.966169 7.011657 8.965330 8.253337 6.074619 45 H 4.771208 5.428217 7.243913 6.627296 4.575059 46 H 5.814043 6.860935 8.424834 6.308791 3.967867 47 H 5.432699 7.011876 8.900523 7.515440 5.117083 48 H 6.732084 8.111671 9.907496 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523311 0.000000 44 H 4.465414 5.956724 4.509646 0.000000 45 H 4.539710 7.164218 6.067578 1.773178 0.000000 46 H 3.523854 6.455228 6.092833 4.758833 4.400455 47 H 4.916993 6.925783 6.014495 4.911576 4.844839 48 H 3.563059 5.188493 4.586297 4.420281 4.745600 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327121 0.0737522 0.0661740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8710326592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8166267418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000033 -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 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 0.000000046 -0.000003078 -0.000001899 2 9 -0.000000329 -0.000001612 -0.000001007 3 9 0.000002201 0.000002660 0.000001237 4 8 0.000000814 0.000000808 0.000000158 5 7 -0.000002019 0.000000983 0.000000751 6 7 -0.000002003 0.000001446 0.000001352 7 7 -0.000002616 0.000002102 0.000002075 8 7 0.000000215 -0.000000790 -0.000000777 9 7 -0.000000019 0.000002080 0.000001095 10 6 -0.000002812 0.000002343 0.000001934 11 6 -0.000002240 0.000001048 0.000001234 12 6 -0.000001868 -0.000000903 -0.000000078 13 6 0.000000044 0.000000401 -0.000000612 14 6 0.000000668 -0.000001584 -0.000000805 15 6 0.000002518 -0.000000852 -0.000000870 16 6 0.000000350 -0.000001808 -0.000001310 17 6 -0.000000602 -0.000002456 -0.000001598 18 6 0.000000057 -0.000001439 -0.000000807 19 6 0.000000416 0.000001144 0.000001164 20 6 0.000000153 -0.000000697 -0.000000304 21 6 -0.000000783 -0.000001080 -0.000000731 22 6 -0.000000355 -0.000000481 -0.000000208 23 6 -0.000000269 0.000000875 0.000000324 24 6 0.000000844 0.000000999 0.000000690 25 6 0.000000660 0.000000503 0.000000167 26 6 0.000000355 0.000000089 0.000000300 27 6 0.000001377 0.000001295 0.000000429 28 6 0.000001287 0.000001523 0.000001023 29 6 0.000001177 0.000000920 0.000000282 30 6 0.000000591 -0.000000219 -0.000000325 31 6 -0.000000204 -0.000000463 -0.000000157 32 1 -0.000003036 0.000003113 0.000002446 33 1 -0.000002397 0.000000699 0.000000790 34 1 0.000000579 0.000000154 0.000000553 35 1 0.000000306 -0.000001906 -0.000001349 36 1 -0.000000610 -0.000003124 -0.000001930 37 1 -0.000001265 -0.000001875 -0.000000975 38 1 -0.000001181 -0.000000676 -0.000000236 39 1 0.000001317 0.000001900 0.000001011 40 1 0.000001268 0.000000674 0.000000145 41 1 0.000001467 0.000001824 0.000000874 42 1 0.000001325 0.000001157 0.000000531 43 1 0.000000177 -0.000000814 -0.000000571 44 1 -0.000001880 -0.000000905 -0.000000409 45 1 -0.000001566 -0.000000576 -0.000000001 46 1 0.000002630 -0.000000466 -0.000000791 47 1 0.000002619 -0.000002013 -0.000001749 48 1 0.000002591 -0.000000923 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000099 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= 2.14D-11 DEPred=-2.21D-11 R=-9.65D-01 Trust test=-9.65D-01 RLast= 7.69D-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 --- 0.00230 0.00318 0.00375 0.00511 0.00742 Eigenvalues --- 0.00896 0.01030 0.01401 0.01525 0.01651 Eigenvalues --- 0.01806 0.01889 0.02052 0.02064 0.02125 Eigenvalues --- 0.02133 0.02149 0.02169 0.02180 0.02181 Eigenvalues --- 0.02194 0.02203 0.02210 0.02217 0.02226 Eigenvalues --- 0.02230 0.02239 0.02246 0.02278 0.02340 Eigenvalues --- 0.02476 0.02484 0.02555 0.03179 0.04632 Eigenvalues --- 0.04754 0.04926 0.05187 0.05468 0.05554 Eigenvalues --- 0.05634 0.05954 0.06052 0.06712 0.07016 Eigenvalues --- 0.07199 0.08427 0.08492 0.09443 0.12475 Eigenvalues --- 0.14717 0.15503 0.15779 0.15903 0.15994 Eigenvalues --- 0.15999 0.16002 0.16002 0.16008 0.16009 Eigenvalues --- 0.16040 0.16050 0.16140 0.16716 0.18338 Eigenvalues --- 0.19065 0.20599 0.20774 0.22032 0.22131 Eigenvalues --- 0.22593 0.22919 0.23308 0.23551 0.23884 Eigenvalues --- 0.24142 0.24720 0.24897 0.24965 0.25000 Eigenvalues --- 0.25145 0.25325 0.25531 0.25813 0.26616 Eigenvalues --- 0.27154 0.28575 0.29482 0.30120 0.30423 Eigenvalues --- 0.32249 0.33369 0.34432 0.34461 0.34574 Eigenvalues --- 0.34678 0.34765 0.34882 0.34965 0.35290 Eigenvalues --- 0.35361 0.35386 0.35426 0.35446 0.35453 Eigenvalues --- 0.35650 0.35898 0.35936 0.36466 0.36760 Eigenvalues --- 0.40981 0.41173 0.41710 0.41976 0.42308 Eigenvalues --- 0.42980 0.43733 0.45366 0.46120 0.46463 Eigenvalues --- 0.46783 0.46925 0.47119 0.47236 0.47447 Eigenvalues --- 0.47850 0.48096 0.49630 0.50455 0.52233 Eigenvalues --- 0.52369 0.54171 0.54264 0.56485 0.59371 Eigenvalues --- 0.63901 0.67272 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.11274258D-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= 2.30269910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72575 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49826 0.00000 0.00000 0.00000 0.00000 2.49826 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59184 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 -0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 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2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08745 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.045315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984125 6.706137 2 9 0 -2.014572 10.796674 2.824241 3 9 0 2.463415 9.476745 0.054005 4 8 0 1.049186 8.394196 4.507038 5 7 0 1.083134 11.159728 5.095709 6 7 0 2.108411 10.875176 5.925184 7 7 0 2.701494 12.489257 4.454488 8 7 0 -0.529407 7.361505 6.476528 9 7 0 3.815036 4.264638 11.912761 10 6 0 3.051152 11.699306 5.502498 11 6 0 1.454727 12.114446 4.224622 12 6 0 -0.144499 10.404033 5.144511 13 6 0 -0.084152 9.167632 4.204678 14 6 0 -1.387670 8.321919 4.372469 15 6 0 -1.376572 7.099657 3.447249 16 6 0 -1.519659 7.874139 5.799957 17 6 0 -2.201429 7.296644 8.061835 18 6 0 -0.888154 7.035742 7.764557 19 6 0 3.016163 4.736815 11.211176 20 6 0 0.111804 6.450757 8.664154 21 6 0 -0.089833 6.417479 10.052389 22 6 0 0.857307 5.853108 10.892016 23 6 0 2.034603 5.316318 10.349440 24 6 0 2.251945 5.351312 8.964668 25 6 0 1.295231 5.914991 8.134223 26 6 0 0.062677 9.644583 2.768713 27 6 0 1.203455 9.323690 2.033173 28 6 0 1.350294 9.800762 0.738575 29 6 0 0.393819 10.599942 0.128342 30 6 0 -0.749691 10.926433 0.851605 31 6 0 -0.894275 10.448268 2.144985 32 1 0 4.024244 11.735316 5.973444 33 1 0 0.793841 12.501175 3.462058 34 1 0 0.850300 7.942213 5.352176 35 1 0 -2.242556 8.956602 4.125284 36 1 0 -2.739558 7.104302 8.979498 37 1 0 -0.985681 6.852032 10.484583 38 1 0 0.697527 5.832701 11.965101 39 1 0 3.163957 4.934973 8.549191 40 1 0 1.454668 5.937242 7.061541 41 1 0 1.972486 8.706369 2.480781 42 1 0 0.542981 10.955990 -0.885294 43 1 0 -1.530230 11.547968 0.425604 44 1 0 -0.974825 11.057143 4.873915 45 1 0 -0.276664 10.078837 6.177621 46 1 0 -0.498251 6.482897 3.650937 47 1 0 -2.273618 6.494573 3.601251 48 1 0 -1.346440 7.412662 2.400349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795983 0.000000 5 N 5.414147 3.858389 5.491483 2.827693 0.000000 6 N 5.917578 5.159554 6.045856 3.047680 1.349144 7 N 7.604052 5.269139 5.338180 4.416153 2.190412 8 N 2.553796 5.229274 7.394594 2.727141 4.351258 9 N 9.344870 12.619550 13.023940 8.918964 10.073616 10 C 7.198126 5.800807 5.913652 3.990308 2.080796 11 C 6.559099 3.966564 5.036762 3.752930 1.344753 12 C 4.052493 3.005826 5.794336 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474862 14 C 2.853971 2.985705 5.900306 2.441639 3.831594 15 C 3.744794 3.803041 5.648907 2.946742 5.025112 16 C 1.735309 4.200124 7.172808 2.922510 4.250364 17 C 1.714952 6.302184 9.520449 4.940416 5.874493 18 C 2.541750 6.310321 8.754662 4.026179 5.293012 19 C 8.184144 11.505254 12.134864 7.886121 9.076857 20 C 3.979980 7.583736 9.424507 4.683723 5.987627 21 C 4.700483 8.667646 10.763171 5.996307 6.959414 22 C 6.075093 9.888151 11.540052 6.874729 7.861831 23 C 6.759627 10.151785 11.112560 6.676679 7.915327 24 C 6.290318 9.249864 9.821600 5.529579 7.076203 25 C 4.973018 7.936091 8.907337 4.400394 6.065048 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423555 3.626454 2.351176 2.647218 3.572764 28 C 7.602479 4.082177 1.346350 4.033659 4.571957 29 C 7.848389 3.620348 2.355913 4.946493 5.046113 30 C 6.926491 2.346925 3.614112 4.796913 4.628833 31 C 5.593849 1.355670 4.073099 3.684500 3.622581 32 H 7.992793 6.875015 6.525113 4.707908 3.122795 33 H 6.729540 3.346538 4.852781 4.245522 2.133539 34 H 4.077372 4.769266 5.746959 0.978828 3.236107 35 H 2.858916 2.265073 6.244359 3.361191 4.105570 36 H 2.451072 7.214320 10.600181 6.001775 6.792883 37 H 4.426914 8.677538 11.295234 6.500000 7.202513 38 H 6.776696 10.749505 12.580605 7.893519 8.701405 39 H 7.115672 9.692871 9.658500 5.725162 7.416463 40 H 4.911194 7.321503 7.915251 3.567425 5.592574 41 H 6.561701 4.514862 2.593015 2.248478 3.694289 42 H 8.887209 4.508560 2.599714 5.991349 6.008800 43 H 7.368379 2.559783 4.514116 5.766954 5.365658 44 H 4.108955 2.313025 6.127861 3.364892 2.072417 45 H 3.472619 3.844577 6.735667 2.717856 2.046438 46 H 4.221856 4.646647 5.538276 2.603946 5.144015 47 H 3.518545 4.379375 6.626898 3.933198 5.938422 48 H 4.646041 3.475288 4.927551 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428086 6.389148 0.000000 9 N 9.080906 11.158413 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846282 0.000000 11 C 2.203408 1.322025 5.621238 11.238240 2.086595 12 C 2.430438 3.594992 3.343561 9.958881 3.466709 13 C 3.268513 4.342283 2.936265 9.932651 4.233655 14 C 4.599199 5.839067 2.466997 10.019266 5.690944 15 C 5.704368 6.833224 3.156387 10.327392 6.707127 16 C 4.710074 6.397479 1.304278 8.879969 5.967637 17 C 5.995489 8.000928 2.305009 7.760190 7.315958 18 C 5.206145 7.320038 1.376169 6.856137 6.510289 19 C 8.151392 10.288450 6.471241 1.163345 9.003694 20 C 5.573497 7.803286 2.454857 5.389480 6.795814 21 C 6.460430 8.717482 3.724405 4.831534 7.646240 22 C 7.173273 9.427687 4.867728 3.509034 8.248508 23 C 7.104955 9.308397 5.075075 2.592286 8.078907 24 C 6.306515 8.455417 4.238825 3.509326 7.274776 25 C 5.490405 7.664137 2.858261 4.832229 6.592991 26 C 3.957612 4.230528 4.394417 11.253338 4.541635 27 C 4.286468 4.257664 5.157168 11.402659 4.592793 28 C 5.350703 4.781397 6.512093 12.711650 5.402994 29 C 6.051360 5.254562 7.186048 13.809900 6.095209 30 C 5.823451 5.228179 6.663107 13.695453 6.055951 31 C 4.846470 4.735925 5.331369 12.482961 5.329575 32 H 2.100616 2.150657 6.333960 9.546218 1.081663 33 H 3.230938 2.150396 6.103624 12.181238 3.146719 34 H 3.242445 4.990829 1.872159 8.084275 4.356844 35 H 5.084435 6.085365 3.317765 10.924915 6.119027 36 H 6.859382 8.892610 3.348997 7.722074 8.169204 37 H 6.822551 9.040775 4.065987 5.637480 8.038237 38 H 7.993607 10.234009 5.828126 3.490047 9.040014 39 H 6.579179 8.605096 4.881078 3.490968 7.419654 40 H 5.108999 7.161019 2.511437 5.648299 6.179057 41 H 4.072605 4.328651 4.902461 10.587078 4.387706 42 H 6.988541 5.960147 8.262370 14.807793 6.902704 43 H 6.628554 5.918227 7.425752 14.614155 6.840088 44 H 3.262609 3.967643 4.052716 10.891568 4.125042 45 H 2.527145 4.201040 2.745381 9.134481 3.762455 46 H 5.590974 6.852767 2.959203 9.580337 6.575519 47 H 6.617592 7.836835 3.472904 10.541609 7.684865 48 H 6.029051 6.810072 4.157571 11.271063 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324494 1.554225 0.000000 14 C 4.741766 2.544940 1.562865 0.000000 15 C 5.811082 3.913770 2.553540 1.532997 0.000000 16 C 5.413766 2.953140 2.505738 1.501882 2.481034 17 C 7.162604 4.732611 4.781331 3.914692 4.691865 18 C 6.619174 4.331633 4.226596 3.661970 4.345317 19 C 10.280051 8.883218 8.850712 8.889017 9.228093 20 C 7.320537 5.299242 5.225585 4.916119 5.463738 21 C 8.294815 6.323200 6.462128 6.129662 6.763796 22 C 9.165992 7.399213 7.522826 7.323895 7.872017 23 C 9.168653 7.597672 7.555120 7.514637 7.902952 24 C 8.297203 6.772483 6.532928 6.569596 6.831161 25 C 7.331007 5.582356 5.284287 5.209803 5.523557 26 C 3.187114 2.502819 1.520209 2.534755 3.001416 27 C 3.557233 3.558728 2.529371 3.631774 3.688153 28 C 4.185280 4.691547 3.804255 4.784205 4.697732 29 C 4.494304 5.048774 4.347008 5.135729 5.138231 30 C 4.200961 4.366715 3.844401 4.425720 4.666323 31 C 3.552302 3.092131 2.557080 3.118731 3.625148 32 H 3.131219 4.453972 5.157562 6.595697 7.552470 33 H 1.080664 2.847654 3.526310 4.801460 5.821281 34 H 4.363971 2.663326 1.921355 2.472350 3.049198 35 H 4.863307 2.745127 2.170149 1.093048 2.158218 36 H 8.080991 5.685919 5.840156 4.953272 5.697677 37 H 8.534383 6.468436 6.753663 6.299214 7.052530 38 H 9.997435 8.253880 8.482745 8.257864 8.857814 39 H 8.553841 7.242123 6.880436 7.045120 7.164640 40 H 6.797496 5.117085 4.578760 4.582213 4.736056 41 H 3.863166 3.802519 2.722929 3.875170 3.838200 42 H 5.318322 6.093917 5.431329 6.189493 6.109576 43 H 4.864504 5.049447 4.694522 5.099555 5.379723 44 H 2.728038 1.090511 2.193497 2.811288 4.225928 45 H 3.309928 1.091117 2.181710 2.753120 4.188107 46 H 5.988120 4.210844 2.772347 2.166489 1.092396 47 H 6.772896 4.711547 3.507582 2.172297 1.092947 48 H 5.768993 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610170 5.692797 0.000000 20 C 3.590448 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032173 2.500748 3.716804 1.403196 22 C 5.971901 4.410169 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797194 24 C 5.532183 4.942870 3.760026 2.451211 2.424725 25 C 4.148573 3.760430 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202179 6.705160 27 C 4.868800 7.214356 6.516003 10.419265 7.308581 28 C 6.129119 8.515603 7.875304 11.751343 8.693170 29 C 6.577128 8.977049 8.524010 12.809456 9.495017 30 C 5.864771 8.201850 7.933824 12.641746 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758228 7.926045 7.030344 8.799379 7.104482 33 H 5.676928 7.564174 7.156225 11.192535 8.008404 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332253 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611634 2.942249 37 H 4.824475 2.746894 2.727966 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175212 5.882378 4.631251 2.673439 3.409759 40 H 3.766932 4.026861 2.681370 4.593339 2.152986 41 H 4.889235 7.110349 6.236389 9.647094 6.839885 42 H 7.644924 10.048568 9.603979 13.824592 10.567639 43 H 6.510053 8.765631 8.639020 13.542158 9.826064 44 H 3.359451 5.080231 4.953280 9.799765 6.063453 45 H 2.558976 3.872413 3.486074 8.044662 4.415508 46 H 2.756286 4.797815 4.168877 8.518047 5.050302 47 H 2.702954 4.532697 4.421028 9.433051 5.596887 48 H 3.435156 5.726857 5.396927 10.189364 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968023 8.999710 8.949290 7.849518 6.649642 27 C 8.627078 9.520707 9.268772 8.057589 6.989311 28 C 10.013376 10.905016 10.627664 9.395700 8.354511 29 C 10.780242 11.773017 11.622379 10.444204 9.319626 30 C 10.267449 11.363579 11.376931 10.291433 9.073741 31 C 8.911869 10.034644 10.110801 9.076658 7.824033 32 H 7.864020 8.295915 8.019447 7.269385 6.781789 33 H 9.012474 9.970211 10.029840 9.139219 8.090633 34 H 5.029977 5.920662 5.768062 4.661274 3.470933 35 H 6.797936 8.064087 8.383668 7.524513 6.151336 36 H 2.940044 4.261531 5.278849 5.290397 4.290509 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400189 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951737 8.568086 7.305840 6.341283 42 H 11.858812 12.839129 12.658992 11.461008 10.359982 43 H 11.003256 12.152265 12.248429 11.207988 9.956729 44 H 7.009014 8.164326 8.484992 7.726759 6.498037 45 H 5.334254 6.431811 6.740001 6.042432 4.861764 46 H 6.414801 7.393740 7.255770 6.089319 4.861990 47 H 6.811170 7.960491 8.092411 7.110134 5.798313 48 H 7.818130 8.910506 8.888991 7.764523 6.488355 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507765 5.412812 6.188406 6.973829 7.048261 33 H 3.029100 3.507978 3.875466 3.858545 3.417128 34 H 3.192600 3.612337 4.998951 5.878804 5.632112 35 H 2.761830 4.048046 5.009090 5.062270 4.101933 36 H 7.271822 8.290022 9.587002 10.019007 9.199506 37 H 8.272366 9.073463 10.446840 11.099620 10.461869 38 H 9.975322 10.539743 11.925037 12.764314 12.310579 39 H 8.075413 8.097092 9.379285 10.520277 10.510331 40 H 5.840410 6.067588 7.410639 8.422316 8.265260 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907720 4.960109 4.030726 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685521 4.786146 5.491313 5.257803 47 H 4.009234 4.748980 5.679660 6.002530 5.433626 48 H 2.665103 3.207618 3.966975 4.283604 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364386 0.000000 33 H 2.966284 4.162824 0.000000 34 H 4.428309 4.984729 4.935572 0.000000 35 H 2.822147 7.099981 4.714188 3.478507 0.000000 36 H 7.829287 8.731074 8.488421 5.171715 5.219332 37 H 9.082409 8.324432 9.186695 5.558859 6.815397 38 H 10.966858 9.044770 10.806460 6.942922 8.936755 39 H 9.374407 7.322515 9.420392 4.961593 8.060697 40 H 7.073853 6.434620 7.515197 2.703164 5.604249 41 H 3.371244 5.057957 4.093002 3.176184 4.531401 42 H 3.392061 7.731030 4.620606 6.934214 6.071463 43 H 2.137768 7.852758 3.940807 6.552824 4.572769 44 H 2.797190 5.163290 2.684538 3.641785 2.565125 45 H 4.096348 4.613396 3.793150 2.552757 3.055525 46 H 4.260151 7.309918 6.158315 2.615799 3.063792 47 H 4.433396 8.529698 6.745958 3.862676 2.517372 48 H 3.079702 7.765088 5.621476 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.726981 2.462552 0.000000 39 H 6.304176 4.963904 4.307857 0.000000 40 H 4.757322 4.302250 4.962771 2.477764 0.000000 41 H 8.185555 8.732134 9.991788 7.243523 5.377691 42 H 11.087140 12.184144 13.834906 11.494853 9.443049 43 H 9.714821 11.114468 13.068557 11.478665 9.188335 44 H 5.966158 7.011610 8.965293 8.253371 6.074662 45 H 4.771186 5.428158 7.243870 6.627333 4.575109 46 H 5.814049 6.860945 8.424842 6.308782 3.967852 47 H 5.432717 7.011905 8.900549 7.515429 5.117063 48 H 6.732092 8.111676 9.907500 8.018159 5.634694 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509640 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523866 6.455239 6.092839 4.758836 4.400456 47 H 4.917001 6.925789 6.014495 4.911576 4.844838 48 H 3.563063 5.188500 4.586300 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715611448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171552233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000035 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 3.89D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 79. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000247 -0.000003005 -0.000001866 2 9 -0.000000374 -0.000001606 -0.000000996 3 9 0.000002224 0.000002611 0.000001215 4 8 0.000000738 0.000000847 0.000000228 5 7 -0.000001937 0.000000910 0.000000634 6 7 -0.000002259 0.000001552 0.000001364 7 7 -0.000002741 0.000002216 0.000001837 8 7 0.000000243 -0.000000931 -0.000000706 9 7 0.000000030 0.000002008 0.000001135 10 6 -0.000002684 0.000002129 0.000002099 11 6 -0.000002634 0.000000912 0.000001273 12 6 -0.000001511 -0.000000495 -0.000000083 13 6 0.000000046 0.000000116 -0.000000311 14 6 0.000000746 -0.000001480 -0.000000946 15 6 0.000002392 -0.000000942 -0.000001027 16 6 0.000000522 -0.000001678 -0.000000981 17 6 -0.000000387 -0.000002518 -0.000001591 18 6 0.000000215 -0.000001374 -0.000000906 19 6 0.000000282 0.000001291 0.000001051 20 6 0.000000053 -0.000000714 -0.000000472 21 6 -0.000000707 -0.000001015 -0.000000728 22 6 -0.000000633 -0.000000455 -0.000000169 23 6 0.000000002 0.000000722 0.000000358 24 6 0.000000786 0.000001139 0.000000570 25 6 0.000000607 0.000000454 0.000000159 26 6 0.000000496 0.000000097 0.000000119 27 6 0.000001212 0.000001259 0.000000615 28 6 0.000001299 0.000001592 0.000000936 29 6 0.000001204 0.000000888 0.000000256 30 6 0.000000473 -0.000000221 -0.000000169 31 6 -0.000000016 -0.000000508 -0.000000256 32 1 -0.000002943 0.000003081 0.000002483 33 1 -0.000002259 0.000000704 0.000000864 34 1 0.000000570 0.000000265 0.000000323 35 1 0.000000310 -0.000001998 -0.000001336 36 1 -0.000000736 -0.000003167 -0.000001848 37 1 -0.000001332 -0.000001928 -0.000000950 38 1 -0.000001243 -0.000000715 -0.000000203 39 1 0.000001370 0.000001938 0.000000981 40 1 0.000001342 0.000000737 0.000000198 41 1 0.000001446 0.000001847 0.000000892 42 1 0.000001347 0.000001158 0.000000493 43 1 0.000000153 -0.000000803 -0.000000560 44 1 -0.000001847 -0.000000965 -0.000000298 45 1 -0.000001599 -0.000000605 -0.000000088 46 1 0.000002684 -0.000000432 -0.000000771 47 1 0.000002692 -0.000001962 -0.000001731 48 1 0.000002606 -0.000000957 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000059 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= -4.05D-11 DEPred=-2.05D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 7.56D-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 --- 0.00228 0.00317 0.00357 0.00440 0.00774 Eigenvalues --- 0.00871 0.01027 0.01350 0.01556 0.01650 Eigenvalues --- 0.01806 0.01887 0.02050 0.02064 0.02125 Eigenvalues --- 0.02136 0.02148 0.02168 0.02176 0.02187 Eigenvalues --- 0.02194 0.02203 0.02210 0.02217 0.02225 Eigenvalues --- 0.02231 0.02241 0.02245 0.02283 0.02347 Eigenvalues --- 0.02473 0.02486 0.02539 0.03180 0.04637 Eigenvalues --- 0.04747 0.04905 0.05177 0.05483 0.05551 Eigenvalues --- 0.05635 0.05944 0.06053 0.06730 0.07047 Eigenvalues --- 0.07293 0.08458 0.08502 0.09446 0.12514 Eigenvalues --- 0.14985 0.15517 0.15771 0.15904 0.15994 Eigenvalues --- 0.15999 0.16002 0.16002 0.16008 0.16011 Eigenvalues --- 0.16036 0.16056 0.16152 0.16777 0.18365 Eigenvalues --- 0.19166 0.20339 0.20843 0.22020 0.22056 Eigenvalues --- 0.22523 0.22924 0.23321 0.23588 0.23905 Eigenvalues --- 0.24142 0.24720 0.24913 0.24979 0.25004 Eigenvalues --- 0.25158 0.25336 0.25536 0.25830 0.26641 Eigenvalues --- 0.27244 0.28631 0.29523 0.30087 0.30499 Eigenvalues --- 0.32055 0.33342 0.34436 0.34461 0.34578 Eigenvalues --- 0.34667 0.34747 0.34863 0.34963 0.35293 Eigenvalues --- 0.35362 0.35387 0.35424 0.35435 0.35447 Eigenvalues --- 0.35651 0.35899 0.35931 0.36506 0.36844 Eigenvalues --- 0.40932 0.41148 0.41736 0.42168 0.42300 Eigenvalues --- 0.43016 0.43794 0.45367 0.46215 0.46481 Eigenvalues --- 0.46779 0.47054 0.47195 0.47288 0.47359 Eigenvalues --- 0.47856 0.48150 0.49552 0.50609 0.52330 Eigenvalues --- 0.52554 0.54127 0.54389 0.56316 0.59542 Eigenvalues --- 0.64176 0.67330 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.31295039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27950080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49826 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59184 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 -0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 -0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 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0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 -0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 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-0.00000 0.00012 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.229363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984122 6.706137 2 9 0 -2.014571 10.796685 2.824243 3 9 0 2.463399 9.476724 0.053995 4 8 0 1.049184 8.394201 4.507036 5 7 0 1.083143 11.159726 5.095710 6 7 0 2.108410 10.875176 5.925197 7 7 0 2.701519 12.489235 4.454487 8 7 0 -0.529407 7.361513 6.476531 9 7 0 3.815041 4.264648 11.912762 10 6 0 3.051161 11.699293 5.502509 11 6 0 1.454751 12.114432 4.224615 12 6 0 -0.144496 10.404040 5.144509 13 6 0 -0.084154 9.167638 4.204677 14 6 0 -1.387673 8.321926 4.372472 15 6 0 -1.376578 7.099664 3.447253 16 6 0 -1.519659 7.874146 5.799960 17 6 0 -2.201433 7.296638 8.061834 18 6 0 -0.888155 7.035743 7.764558 19 6 0 3.016167 4.736824 11.211177 20 6 0 0.111803 6.450759 8.664155 21 6 0 -0.089852 6.417444 10.052386 22 6 0 0.857289 5.853074 10.892012 23 6 0 2.034606 5.316325 10.349440 24 6 0 2.251966 5.351357 8.964672 25 6 0 1.295249 5.915032 8.134227 26 6 0 0.062673 9.644585 2.768711 27 6 0 1.203447 9.323683 2.033168 28 6 0 1.350283 9.800750 0.738567 29 6 0 0.393809 10.599932 0.128336 30 6 0 -0.749696 10.926432 0.851602 31 6 0 -0.894277 10.448272 2.144985 32 1 0 4.024249 11.735301 5.973464 33 1 0 0.793874 12.501157 3.462040 34 1 0 0.850298 7.942218 5.352175 35 1 0 -2.242559 8.956610 4.125288 36 1 0 -2.739564 7.104291 8.979494 37 1 0 -0.985716 6.851964 10.484578 38 1 0 0.697495 5.832637 11.965095 39 1 0 3.163993 4.935049 8.549197 40 1 0 1.454701 5.937312 7.061548 41 1 0 1.972476 8.706360 2.480775 42 1 0 0.542969 10.955976 -0.885302 43 1 0 -1.530234 11.547968 0.425602 44 1 0 -0.974817 11.057155 4.873913 45 1 0 -0.276663 10.078845 6.177619 46 1 0 -0.498257 6.482904 3.650939 47 1 0 -2.273624 6.494582 3.601257 48 1 0 -1.346447 7.412669 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622068 4.241500 4.795982 0.000000 5 N 5.414157 3.858393 5.491493 2.827688 0.000000 6 N 5.917580 5.159559 6.045883 3.047684 1.349144 7 N 7.604063 5.269149 5.338188 4.416138 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351253 9 N 9.344871 12.619551 13.023941 8.918965 10.073607 10 C 7.198130 5.800815 5.913678 3.990302 2.080796 11 C 6.559113 3.966572 5.036759 3.752914 1.344753 12 C 4.052505 3.005826 5.794339 2.422952 1.442408 13 C 4.016694 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831594 15 C 3.744788 3.803043 5.648897 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250363 17 C 1.714952 6.302191 9.520448 4.940419 5.874502 18 C 2.541750 6.310325 8.754661 4.026181 5.293014 19 C 8.184145 11.505255 12.134864 7.886122 9.076849 20 C 3.979980 7.583740 9.424506 4.683725 5.987626 21 C 4.700482 8.667661 10.763183 5.996322 6.959439 22 C 6.075092 9.888164 11.540063 6.874742 7.861850 23 C 6.759627 10.151787 11.112560 6.676681 7.915321 24 C 6.290319 9.249855 9.821585 5.529566 7.076169 25 C 4.973020 7.936081 8.907322 4.400380 6.065014 26 C 5.254784 2.375997 3.627857 2.357634 2.958367 27 C 6.423554 3.626454 2.351176 2.647217 3.572770 28 C 7.602478 4.082178 1.346350 4.033658 4.571966 29 C 7.848389 3.620348 2.355913 4.946492 5.046123 30 C 6.926494 2.346925 3.614112 4.796912 4.628842 31 C 5.593853 1.355670 4.073099 3.684499 3.622587 32 H 7.992794 6.875024 6.525147 4.707905 3.122795 33 H 6.729560 3.346547 4.852760 4.245502 2.133539 34 H 4.077374 4.769266 5.746957 0.978827 3.236100 35 H 2.858917 2.265076 6.244356 3.361191 4.105573 36 H 2.451071 7.214327 10.600179 6.001780 6.792895 37 H 4.426912 8.677564 11.295257 6.500025 7.202562 38 H 6.776695 10.749524 12.580624 7.893538 8.701440 39 H 7.115674 9.692854 9.658474 5.725139 7.416409 40 H 4.911197 7.321483 7.915221 3.567391 5.592511 41 H 6.561700 4.514862 2.593015 2.248477 3.694294 42 H 8.887209 4.508560 2.599714 5.991349 6.008811 43 H 7.368383 2.559783 4.514116 5.766954 5.365667 44 H 4.108973 2.313024 6.127863 3.364893 2.072417 45 H 3.472630 3.844575 6.735671 2.717856 2.046437 46 H 4.221850 4.646649 5.538264 2.603945 5.144011 47 H 3.518535 4.379378 6.626887 3.933198 5.938421 48 H 4.646036 3.475289 4.927539 3.337749 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428077 6.389137 0.000000 9 N 9.080892 11.158388 7.616916 0.000000 10 C 1.321595 1.358164 5.708372 9.846257 0.000000 11 C 2.203408 1.322025 5.621231 11.238224 2.086595 12 C 2.430438 3.594992 3.343562 9.958881 3.466709 13 C 3.268518 4.342279 2.936265 9.932653 4.233656 14 C 4.599199 5.839065 2.466997 10.019267 5.690943 15 C 5.704370 6.833218 3.156389 10.327394 6.707126 16 C 4.710069 6.397475 1.304278 8.879969 5.967631 17 C 5.995489 8.000935 2.305009 7.760191 7.315959 18 C 5.206140 7.320034 1.376169 6.856138 6.510282 19 C 8.151378 10.288427 6.471241 1.163345 9.003670 20 C 5.573489 7.803276 2.454857 5.389480 6.795802 21 C 6.460450 8.717504 3.724408 4.831534 7.646259 22 C 7.173288 9.427701 4.867730 3.509034 8.248521 23 C 7.104942 9.308377 5.075075 2.592286 8.078886 24 C 6.306473 8.455364 4.238822 3.509326 7.274722 25 C 5.490362 7.664087 2.858257 4.832229 6.592938 26 C 3.957625 4.230530 4.394417 11.253339 4.541645 27 C 4.286488 4.257666 5.157166 11.402659 4.592810 28 C 5.350727 4.781407 6.512091 12.711651 5.403017 29 C 6.051382 5.254577 7.186047 13.809901 6.095233 30 C 5.823467 5.228195 6.663107 13.695454 6.055970 31 C 4.846482 4.735935 5.331369 12.482962 5.329588 32 H 2.100616 2.150657 6.333947 9.546186 1.081664 33 H 3.230938 2.150396 6.103619 12.181224 3.146720 34 H 3.242443 4.990814 1.872159 8.084276 4.356835 35 H 5.084436 6.085369 3.317765 10.924915 6.119029 36 H 6.859384 8.892621 3.348998 7.722077 8.169208 37 H 6.822595 9.040826 4.065994 5.637480 8.038282 38 H 7.993638 10.234044 5.828129 3.490046 9.040045 39 H 6.579114 8.605014 4.881073 3.490969 7.419571 40 H 5.108927 7.160937 2.511430 5.648299 6.178973 41 H 4.072627 4.328647 4.902458 10.587078 4.387720 42 H 6.988565 5.960165 8.262368 14.807794 6.902730 43 H 6.628569 5.918246 7.425753 14.614156 6.840108 44 H 3.262607 3.967646 4.052720 10.891569 4.125042 45 H 2.527139 4.201040 2.745381 9.134483 3.762451 46 H 5.590976 6.852756 2.959205 9.580340 6.575515 47 H 6.617592 7.836831 3.472904 10.541611 7.684863 48 H 6.029056 6.810068 4.157572 11.271066 6.880224 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324488 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811076 3.913771 2.553540 1.532997 0.000000 16 C 5.413765 2.953143 2.505738 1.501882 2.481033 17 C 7.162616 4.732623 4.781335 3.914692 4.691859 18 C 6.619175 4.331640 4.226599 3.661971 4.345315 19 C 10.280037 8.883219 8.850714 8.889018 9.228095 20 C 7.320533 5.299247 5.225587 4.916120 5.463737 21 C 8.294841 6.323226 6.462143 6.129666 6.763791 22 C 9.166011 7.399234 7.522838 7.323899 7.872014 23 C 9.168641 7.597673 7.555122 7.514638 7.902953 24 C 8.297161 6.772465 6.532917 6.569593 6.831166 25 C 7.330966 5.582336 5.284274 5.209800 5.523563 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557228 3.558731 2.529371 3.631771 3.688146 28 C 4.185280 4.691551 3.804255 4.784202 4.697724 29 C 4.494309 5.048776 4.347008 5.135726 5.138225 30 C 4.200970 4.366717 3.844401 4.425719 4.666319 31 C 3.552307 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157565 6.595696 7.552470 33 H 1.080664 2.847655 3.526300 4.801458 5.821271 34 H 4.363957 2.663326 1.921355 2.472349 3.049197 35 H 4.863311 2.745129 2.170149 1.093048 2.158218 36 H 8.081006 5.685933 5.840161 4.953271 5.697670 37 H 8.534435 6.468480 6.753689 6.299222 7.052523 38 H 9.997471 8.253912 8.482764 8.257870 8.857809 39 H 8.553775 7.242090 6.880416 7.045114 7.164648 40 H 6.797426 5.117043 4.578732 4.582205 4.736067 41 H 3.863156 3.802522 2.722929 3.875166 3.838191 42 H 5.318329 6.093920 5.431328 6.189490 6.109569 43 H 4.864516 5.049449 4.694522 5.099555 5.379721 44 H 2.728043 1.090511 2.193498 2.811293 4.225932 45 H 3.309929 1.091117 2.181710 2.753118 4.188106 46 H 5.988109 4.210844 2.772346 2.166489 1.092396 47 H 6.772892 4.711547 3.507581 2.172296 1.092947 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481915 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868797 7.214356 6.516003 10.419265 7.308581 28 C 6.129116 8.515603 7.875304 11.751343 8.693170 29 C 6.577126 8.977050 8.524011 12.809456 9.495018 30 C 5.864771 8.201853 7.933826 12.641747 9.044877 31 C 4.513986 6.830121 6.574571 11.406492 7.713098 32 H 6.758221 7.926042 7.030333 8.799349 7.104465 33 H 5.676930 7.564191 7.156230 11.192523 8.008403 34 H 2.412850 4.131838 3.108619 7.020929 3.706620 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611637 2.942251 37 H 4.824479 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110349 6.236388 9.647094 6.839885 42 H 7.644922 10.048569 9.603979 13.824592 10.567639 43 H 6.510054 8.765635 8.639023 13.542159 9.826066 44 H 3.359459 5.080248 4.953291 9.799768 6.063461 45 H 2.558977 3.872426 3.486081 8.044664 4.415514 46 H 2.756285 4.797809 4.168874 8.518049 5.050301 47 H 2.702953 4.532688 4.421024 9.433053 5.596885 48 H 3.435156 5.726852 5.396926 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849506 6.649629 27 C 8.627091 9.520719 9.268772 8.057576 6.989296 28 C 10.013389 10.905028 10.627664 9.395687 8.354497 29 C 10.780256 11.773029 11.622379 10.444192 9.319613 30 C 10.267463 11.363592 11.376932 10.291421 9.073729 31 C 8.911883 10.034656 10.110803 9.076647 7.824022 32 H 7.864034 8.295924 8.019420 7.269323 6.781730 33 H 9.012502 9.970232 10.029831 9.139181 8.090596 34 H 5.029990 5.920673 5.768064 4.661263 3.470919 35 H 6.797941 8.064090 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159812 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174450 8.951749 8.568086 7.305826 6.341267 42 H 11.858826 12.839141 12.658992 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207977 9.956718 44 H 7.009042 8.164349 8.484996 7.726744 6.498021 45 H 5.334283 6.431834 6.740004 6.042414 4.861744 46 H 6.414795 7.393736 7.255771 6.089325 4.861997 47 H 6.811158 7.960482 8.092411 7.110144 5.798324 48 H 7.818128 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507778 5.412833 6.188435 6.973858 7.048283 33 H 3.029086 3.507957 3.875448 3.858535 3.417127 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062269 4.101933 36 H 7.271826 8.290023 9.587002 10.019009 9.199509 37 H 8.272391 9.073487 10.446864 11.099645 10.461894 38 H 9.975341 10.539762 11.925057 12.764333 12.310599 39 H 8.075391 8.097067 9.379261 10.520254 10.510310 40 H 5.840382 6.067557 7.410610 8.422289 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977385 4.907721 4.960110 4.030726 45 H 3.453170 4.465139 5.683975 6.108592 5.413744 46 H 3.330044 3.685513 4.786137 5.491306 5.257799 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207610 3.966965 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364401 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984721 4.935556 0.000000 35 H 2.822148 7.099983 4.714195 3.478506 0.000000 36 H 7.829292 8.731073 8.488442 5.171719 5.219331 37 H 9.082434 8.324475 9.186749 5.558882 6.815406 38 H 10.966877 9.044799 10.806498 6.942939 8.936761 39 H 9.374387 7.322423 9.420330 4.961573 8.060690 40 H 7.073829 6.434530 7.515132 2.703129 5.604241 41 H 3.371245 5.057977 4.092978 3.176182 4.531398 42 H 3.392061 7.731063 4.620598 6.934213 6.071461 43 H 2.137768 7.852780 3.940813 6.552823 4.572770 44 H 2.797190 5.163290 2.684547 3.641787 2.565131 45 H 4.096348 4.613391 3.793154 2.552758 3.055523 46 H 4.260150 7.309915 6.158300 2.615799 3.063792 47 H 4.433395 8.529696 6.745952 3.862675 2.517371 48 H 3.079700 7.765092 5.621465 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726975 2.462551 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962771 2.477763 0.000000 41 H 8.185555 8.732156 9.991806 7.243497 5.377658 42 H 11.087141 12.184169 13.834927 11.494830 9.443022 43 H 9.714825 11.114494 13.068577 11.478645 9.188313 44 H 5.966177 7.011656 8.965327 8.253342 6.074627 45 H 4.771201 5.428205 7.243904 6.627302 4.575068 46 H 5.814042 6.860936 8.424836 6.308792 3.967867 47 H 5.432705 7.011886 8.900534 7.515447 5.117086 48 H 6.732086 8.111672 9.907497 8.018165 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956716 4.509641 0.000000 45 H 4.539714 7.164218 6.067575 1.773178 0.000000 46 H 3.523856 6.455231 6.092837 4.758839 4.400455 47 H 4.916992 6.925781 6.014493 4.911581 4.844836 48 H 3.563054 5.188491 4.586297 4.420282 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8714726649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8170667598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000026 -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 3.11D-15 for 233. 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 3.11D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2862 2406. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000138 -0.000003019 -0.000001877 2 9 -0.000000341 -0.000001637 -0.000000978 3 9 0.000002246 0.000002628 0.000001204 4 8 0.000000730 0.000000808 0.000000247 5 7 -0.000002070 0.000001013 0.000000789 6 7 -0.000002050 0.000001388 0.000001263 7 7 -0.000002730 0.000002276 0.000001900 8 7 0.000000221 -0.000000771 -0.000000643 9 7 0.000000051 0.000001998 0.000001150 10 6 -0.000002800 0.000002196 0.000002074 11 6 -0.000002439 0.000000884 0.000001206 12 6 -0.000001568 -0.000000653 -0.000000063 13 6 0.000000193 0.000000117 -0.000000289 14 6 0.000000767 -0.000001363 -0.000000845 15 6 0.000002323 -0.000000997 -0.000000998 16 6 0.000000319 -0.000001793 -0.000001204 17 6 -0.000000428 -0.000002465 -0.000001646 18 6 0.000000074 -0.000001517 -0.000000841 19 6 0.000000222 0.000001323 0.000000979 20 6 0.000000038 -0.000000654 -0.000000351 21 6 -0.000000715 -0.000001072 -0.000000682 22 6 -0.000000445 -0.000000463 -0.000000194 23 6 -0.000000145 0.000000786 0.000000437 24 6 0.000000740 0.000001077 0.000000562 25 6 0.000000815 0.000000386 0.000000159 26 6 0.000000446 0.000000180 0.000000064 27 6 0.000001312 0.000001267 0.000000478 28 6 0.000001218 0.000001587 0.000001008 29 6 0.000001210 0.000000902 0.000000236 30 6 0.000000560 -0.000000234 -0.000000251 31 6 -0.000000106 -0.000000488 -0.000000196 32 1 -0.000002989 0.000003102 0.000002463 33 1 -0.000002282 0.000000725 0.000000849 34 1 0.000000560 0.000000311 0.000000397 35 1 0.000000329 -0.000001940 -0.000001344 36 1 -0.000000632 -0.000003152 -0.000001857 37 1 -0.000001306 -0.000001879 -0.000000958 38 1 -0.000001230 -0.000000694 -0.000000234 39 1 0.000001363 0.000001911 0.000000992 40 1 0.000001312 0.000000688 0.000000192 41 1 0.000001433 0.000001861 0.000000900 42 1 0.000001344 0.000001159 0.000000517 43 1 0.000000134 -0.000000800 -0.000000548 44 1 -0.000001867 -0.000000991 -0.000000377 45 1 -0.000001670 -0.000000588 -0.000000049 46 1 0.000002688 -0.000000445 -0.000000788 47 1 0.000002699 -0.000001986 -0.000001755 48 1 0.000002601 -0.000000970 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 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 0.000000244 RMS 0.000000052 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= 4.37D-11 DEPred=-1.23D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00232 0.00314 0.00348 0.00464 0.00731 Eigenvalues --- 0.00881 0.01006 0.01410 0.01539 0.01649 Eigenvalues --- 0.01806 0.01890 0.02049 0.02064 0.02125 Eigenvalues --- 0.02134 0.02148 0.02169 0.02179 0.02183 Eigenvalues --- 0.02195 0.02202 0.02212 0.02217 0.02225 Eigenvalues --- 0.02231 0.02241 0.02245 0.02282 0.02341 Eigenvalues --- 0.02479 0.02487 0.02559 0.03176 0.04643 Eigenvalues --- 0.04741 0.04905 0.05176 0.05459 0.05546 Eigenvalues --- 0.05635 0.05963 0.06054 0.06716 0.07066 Eigenvalues --- 0.07239 0.08452 0.08501 0.09421 0.12493 Eigenvalues --- 0.14771 0.15600 0.15808 0.15909 0.15994 Eigenvalues --- 0.15999 0.16002 0.16002 0.16009 0.16011 Eigenvalues --- 0.16030 0.16073 0.16158 0.16725 0.18359 Eigenvalues --- 0.19178 0.20465 0.20929 0.22031 0.22164 Eigenvalues --- 0.22543 0.22934 0.23330 0.23571 0.23912 Eigenvalues --- 0.24179 0.24717 0.24932 0.24972 0.25013 Eigenvalues --- 0.25155 0.25326 0.25572 0.25835 0.26717 Eigenvalues --- 0.27132 0.28659 0.29521 0.30079 0.30445 Eigenvalues --- 0.31887 0.33369 0.34434 0.34472 0.34583 Eigenvalues --- 0.34653 0.34745 0.34849 0.34955 0.35294 Eigenvalues --- 0.35361 0.35390 0.35417 0.35436 0.35449 Eigenvalues --- 0.35653 0.35900 0.35931 0.36506 0.36856 Eigenvalues --- 0.40905 0.41146 0.41810 0.42161 0.42314 Eigenvalues --- 0.42979 0.43738 0.45367 0.46277 0.46464 Eigenvalues --- 0.46775 0.47024 0.47138 0.47250 0.47408 Eigenvalues --- 0.47851 0.48184 0.49484 0.50581 0.52339 Eigenvalues --- 0.52733 0.54099 0.54437 0.56246 0.59545 Eigenvalues --- 0.64134 0.67295 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.12119660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31650129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.682847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984128 6.706138 2 9 0 -2.014573 10.796677 2.824241 3 9 0 2.463409 9.476739 0.054001 4 8 0 1.049185 8.394199 4.507037 5 7 0 1.083137 11.159726 5.095710 6 7 0 2.108407 10.875176 5.925193 7 7 0 2.701505 12.489247 4.454491 8 7 0 -0.529407 7.361507 6.476528 9 7 0 3.815039 4.264642 11.912760 10 6 0 3.051154 11.699300 5.502508 11 6 0 1.454738 12.114438 4.224619 12 6 0 -0.144499 10.404036 5.144509 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387671 8.321921 4.372470 15 6 0 -1.376574 7.099659 3.447251 16 6 0 -1.519659 7.874141 5.799957 17 6 0 -2.201429 7.296646 8.061836 18 6 0 -0.888154 7.035744 7.764557 19 6 0 3.016165 4.736819 11.211175 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089840 6.417466 10.052387 22 6 0 0.857301 5.853094 10.892014 23 6 0 2.034605 5.316321 10.349439 24 6 0 2.251953 5.351329 8.964669 25 6 0 1.295238 5.915007 8.134224 26 6 0 0.062675 9.644583 2.768711 27 6 0 1.203452 9.323688 2.033170 28 6 0 1.350290 9.800758 0.738571 29 6 0 0.393814 10.599938 0.128339 30 6 0 -0.749694 10.926432 0.851603 31 6 0 -0.894277 10.448268 2.144985 32 1 0 4.024243 11.735311 5.973460 33 1 0 0.793858 12.501164 3.462048 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242558 8.956604 4.125284 36 1 0 -2.739558 7.104305 8.979499 37 1 0 -0.985694 6.852005 10.484581 38 1 0 0.697515 5.832676 11.965098 39 1 0 3.163970 4.935002 8.549192 40 1 0 1.454680 5.937269 7.061543 41 1 0 1.972483 8.706366 2.480778 42 1 0 0.542976 10.955985 -0.885298 43 1 0 -1.530233 11.547967 0.425602 44 1 0 -0.974822 11.057148 4.873911 45 1 0 -0.276666 10.078841 6.177619 46 1 0 -0.498253 6.482898 3.650939 47 1 0 -2.273620 6.494576 3.601252 48 1 0 -1.346441 7.412663 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858391 5.491487 2.827690 0.000000 6 N 5.917573 5.159557 6.045870 3.047682 1.349144 7 N 7.604052 5.269146 5.338184 4.416145 2.190411 8 N 2.553796 5.229274 7.394593 2.727142 4.351256 9 N 9.344871 12.619550 13.023940 8.918964 10.073611 10 C 7.198122 5.800813 5.913667 3.990305 2.080796 11 C 6.559101 3.966570 5.036758 3.752921 1.344753 12 C 4.052494 3.005825 5.794336 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744793 3.803041 5.648904 2.946742 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250363 17 C 1.714952 6.302185 9.520448 4.940416 5.874493 18 C 2.541750 6.310322 8.754662 4.026180 5.293011 19 C 8.184144 11.505254 12.134864 7.886121 9.076853 20 C 3.979980 7.583737 9.424507 4.683723 5.987625 21 C 4.700483 8.667652 10.763176 5.996312 6.959422 22 C 6.075093 9.888156 11.540056 6.874733 7.861837 23 C 6.759627 10.151786 11.112560 6.676679 7.915324 24 C 6.290319 9.249860 9.821594 5.529574 7.076189 25 C 4.973019 7.936086 8.907332 4.400388 6.065034 26 C 5.254782 2.375997 3.627857 2.357635 2.958365 27 C 6.423554 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033659 4.571961 29 C 7.848388 3.620348 2.355913 4.946493 5.046118 30 C 6.926491 2.346925 3.614112 4.796913 4.628838 31 C 5.593849 1.355670 4.073099 3.684500 3.622585 32 H 7.992787 6.875021 6.525132 4.707907 3.122795 33 H 6.729546 3.346545 4.852766 4.245511 2.133539 34 H 4.077372 4.769266 5.746959 0.978828 3.236104 35 H 2.858916 2.265073 6.244358 3.361191 4.105572 36 H 2.451072 7.214320 10.600180 6.001776 6.792883 37 H 4.426913 8.677547 11.295244 6.500009 7.202530 38 H 6.776695 10.749512 12.580612 7.893525 8.701417 39 H 7.115673 9.692864 9.658490 5.725153 7.416441 40 H 4.911195 7.321495 7.915240 3.567412 5.592549 41 H 6.561701 4.514862 2.593015 2.248478 3.694291 42 H 8.887208 4.508560 2.599714 5.991350 6.008805 43 H 7.368379 2.559783 4.514116 5.766954 5.365663 44 H 4.108960 2.313023 6.127859 3.364892 2.072417 45 H 3.472619 3.844575 6.735669 2.717856 2.046437 46 H 4.221855 4.646648 5.538274 2.603947 5.144014 47 H 3.518545 4.379375 6.626894 3.933199 5.938422 48 H 4.646041 3.475288 4.927547 3.337749 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428082 6.389143 0.000000 9 N 9.080898 11.158399 7.616916 0.000000 10 C 1.321595 1.358164 5.708378 9.846268 0.000000 11 C 2.203407 1.322025 5.621235 11.238230 2.086595 12 C 2.430438 3.594993 3.343562 9.958882 3.466709 13 C 3.268516 4.342281 2.936265 9.932652 4.233656 14 C 4.599199 5.839066 2.466997 10.019266 5.690944 15 C 5.704368 6.833222 3.156387 10.327391 6.707127 16 C 4.710070 6.397477 1.304278 8.879969 5.967633 17 C 5.995483 8.000925 2.305009 7.760191 7.315952 18 C 5.206139 7.320034 1.376169 6.856137 6.510282 19 C 8.151384 10.288437 6.471241 1.163345 9.003680 20 C 5.573491 7.803278 2.454857 5.389480 6.795805 21 C 6.460434 8.717487 3.724406 4.831534 7.646242 22 C 7.173275 9.427688 4.867729 3.509034 8.248508 23 C 7.104947 9.308385 5.075075 2.592286 8.078895 24 C 6.306497 8.455393 4.238823 3.509326 7.274752 25 C 5.490386 7.664115 2.858259 4.832229 6.592967 26 C 3.957620 4.230530 4.394417 11.253338 4.541642 27 C 4.286479 4.257666 5.157168 11.402659 4.592803 28 C 5.350716 4.781403 6.512093 12.711650 5.403008 29 C 6.051372 5.254571 7.186048 13.809900 6.095223 30 C 5.823460 5.228189 6.663107 13.695453 6.055962 31 C 4.846477 4.735933 5.331369 12.482961 5.329584 32 H 2.100616 2.150656 6.333953 9.546200 1.081664 33 H 3.230938 2.150396 6.103622 12.181230 3.146720 34 H 3.242445 4.990822 1.872159 8.084275 4.356840 35 H 5.084435 6.085367 3.317765 10.924915 6.119028 36 H 6.859375 8.892607 3.348997 7.722076 8.169198 37 H 6.822564 9.040791 4.065990 5.637480 8.038249 38 H 7.993615 10.234019 5.828127 3.490046 9.040020 39 H 6.579153 8.605061 4.881076 3.490968 7.419619 40 H 5.108970 7.160985 2.511434 5.648299 6.179022 41 H 4.072617 4.328649 4.902461 10.587078 4.387715 42 H 6.988554 5.960158 8.262370 14.807793 6.902719 43 H 6.628563 5.918239 7.425752 14.614155 6.840100 44 H 3.262608 3.967645 4.052720 10.891570 4.125042 45 H 2.527142 4.201040 2.745383 9.134484 3.762453 46 H 5.590976 6.852764 2.959202 9.580336 6.575518 47 H 6.617592 7.836834 3.472904 10.541610 7.684865 48 H 6.029053 6.810070 4.157570 11.271062 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501882 2.481033 17 C 7.162605 4.732613 4.781332 3.914692 4.691864 18 C 6.619172 4.331636 4.226597 3.661970 4.345316 19 C 10.280043 8.883220 8.850713 8.889017 9.228093 20 C 7.320533 5.299244 5.225586 4.916119 5.463737 21 C 8.294823 6.323211 6.462134 6.129664 6.763793 22 C 9.165997 7.399222 7.522831 7.323896 7.872015 23 C 9.168646 7.597673 7.555121 7.514637 7.902951 24 C 8.297184 6.772477 6.532924 6.569594 6.831161 25 C 7.330989 5.582349 5.284282 5.209801 5.523558 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557229 3.558729 2.529371 3.631773 3.688151 28 C 4.185278 4.691548 3.804255 4.784204 4.697730 29 C 4.494306 5.048774 4.347008 5.135728 5.138230 30 C 4.200966 4.366715 3.844401 4.425720 4.666322 31 C 3.552305 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526305 4.801460 5.821276 34 H 4.363964 2.663327 1.921355 2.472349 3.049197 35 H 4.863309 2.745127 2.170149 1.093048 2.158218 36 H 8.080992 5.685921 5.840157 4.953272 5.697676 37 H 8.534402 6.468454 6.753673 6.299217 7.052527 38 H 9.997447 8.253894 8.482753 8.257866 8.857811 39 H 8.553813 7.242111 6.880428 7.045117 7.164642 40 H 6.797466 5.117069 4.578750 4.582209 4.736059 41 H 3.863159 3.802520 2.722930 3.875169 3.838197 42 H 5.318324 6.093918 5.431328 6.189492 6.109574 43 H 4.864511 5.049447 4.694522 5.099555 5.379722 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309929 1.091117 2.181710 2.753119 4.188106 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768990 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610170 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263866 1.428941 2.797195 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202179 6.705160 27 C 4.868799 7.214355 6.516003 10.419265 7.308581 28 C 6.129118 8.515602 7.875304 11.751343 8.693170 29 C 6.577128 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201850 7.933824 12.641746 9.044876 31 C 4.513985 6.830117 6.574569 11.406491 7.713096 32 H 6.758223 7.926036 7.030335 8.799362 7.104470 33 H 5.676929 7.564179 7.156226 11.192528 8.008403 34 H 2.412850 4.131836 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631251 2.673439 3.409758 40 H 3.766931 4.026864 2.681371 4.593339 2.152986 41 H 4.889234 7.110349 6.236389 9.647094 6.839885 42 H 7.644924 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765631 8.639021 13.542158 9.826065 44 H 3.359455 5.080236 4.953286 9.799768 6.063458 45 H 2.558976 3.872414 3.486077 8.044665 4.415512 46 H 2.756285 4.797813 4.168875 8.518046 5.050300 47 H 2.702955 4.532696 4.421028 9.433052 5.596887 48 H 3.435156 5.726857 5.396926 10.189363 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949290 7.849513 6.649637 27 C 8.627083 9.520711 9.268772 8.057584 6.989305 28 C 10.013381 10.905021 10.627664 9.395695 8.354506 29 C 10.780247 11.773022 11.622379 10.444199 9.319621 30 C 10.267454 11.363584 11.376931 10.291428 9.073737 31 C 8.911874 10.034648 10.110802 9.076654 7.824028 32 H 7.864019 8.295912 8.019431 7.269357 6.781762 33 H 9.012485 9.970218 10.029835 9.139202 8.090617 34 H 5.029981 5.920666 5.768062 4.661269 3.470927 35 H 6.797938 8.064088 8.383668 7.524512 6.151334 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174442 8.951742 8.568086 7.305834 6.341277 42 H 11.858818 12.839133 12.658992 11.461003 10.359977 43 H 11.003261 12.152269 12.248429 11.207984 9.956725 44 H 7.009027 8.164337 8.484996 7.726755 6.498032 45 H 5.334266 6.431822 6.740004 6.042427 4.861758 46 H 6.414797 7.393737 7.255769 6.089319 4.861991 47 H 6.811166 7.960488 8.092411 7.110138 5.798317 48 H 7.818128 8.910504 8.888989 7.764523 6.488355 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507774 5.412825 6.188423 6.973846 7.048275 33 H 3.029092 3.507965 3.875453 3.858538 3.417127 34 H 3.192600 3.612337 4.998951 5.878804 5.632112 35 H 2.761830 4.048046 5.009089 5.062270 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199506 37 H 8.272376 9.073473 10.446849 11.099630 10.461879 38 H 9.975329 10.539750 11.925045 12.764321 12.310587 39 H 8.075404 8.097082 9.379276 10.520268 10.510323 40 H 5.840399 6.067576 7.410628 8.422306 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030724 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748977 5.679657 6.002527 5.433624 48 H 2.665101 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364396 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984726 4.935564 0.000000 35 H 2.822147 7.099983 4.714192 3.478507 0.000000 36 H 7.829287 8.731064 8.488426 5.171716 5.219331 37 H 9.082419 8.324442 9.186717 5.558868 6.815401 38 H 10.966865 9.044774 10.806474 6.942928 8.936758 39 H 9.374399 7.322477 9.420365 4.961585 8.060694 40 H 7.073843 6.434583 7.515169 2.703150 5.604245 41 H 3.371245 5.057970 4.092987 3.176184 4.531400 42 H 3.392061 7.731050 4.620599 6.934214 6.071462 43 H 2.137768 7.852772 3.940811 6.552824 4.572769 44 H 2.797188 5.163290 2.684543 3.641787 2.565127 45 H 4.096347 4.613393 3.793152 2.552759 3.055523 46 H 4.260152 7.309919 6.158308 2.615798 3.063792 47 H 4.433395 8.529698 6.745955 3.862675 2.517371 48 H 3.079702 7.765091 5.621470 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185554 8.732143 9.991795 7.243513 5.377678 42 H 11.087140 12.184154 13.834914 11.494844 9.443039 43 H 9.714821 11.114478 13.068564 11.478657 9.188326 44 H 5.966164 7.011630 8.965308 8.253361 6.074650 45 H 4.771187 5.428177 7.243884 6.627324 4.575095 46 H 5.814047 6.860940 8.424838 6.308784 3.967856 47 H 5.432716 7.011899 8.900544 7.515436 5.117072 48 H 6.732091 8.111674 9.907498 8.018159 5.634695 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509638 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523864 6.455238 6.092840 4.758838 4.400456 47 H 4.916998 6.925786 6.014494 4.911578 4.844837 48 H 3.563059 5.188497 4.586299 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716354353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172295184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000264 -0.000003013 -0.000001858 2 9 -0.000000472 -0.000001580 -0.000000975 3 9 0.000002159 0.000002622 0.000001264 4 8 0.000000652 0.000000779 0.000000286 5 7 -0.000001960 0.000000660 0.000000705 6 7 -0.000002343 0.000001583 0.000001379 7 7 -0.000002695 0.000002141 0.000001803 8 7 0.000000350 -0.000000949 -0.000000695 9 7 0.000000116 0.000001957 0.000001218 10 6 -0.000002700 0.000002218 0.000002006 11 6 -0.000002563 0.000001112 0.000001315 12 6 -0.000001411 -0.000000369 -0.000000005 13 6 0.000000092 -0.000000065 -0.000000146 14 6 0.000000737 -0.000001373 -0.000000979 15 6 0.000002322 -0.000001065 -0.000001109 16 6 0.000000506 -0.000001626 -0.000001016 17 6 -0.000000425 -0.000002557 -0.000001549 18 6 0.000000125 -0.000001309 -0.000000964 19 6 0.000000017 0.000001445 0.000000792 20 6 0.000000022 -0.000000703 -0.000000451 21 6 -0.000000712 -0.000001058 -0.000000565 22 6 -0.000000591 -0.000000459 -0.000000162 23 6 0.000000128 0.000000653 0.000000460 24 6 0.000000779 0.000001113 0.000000633 25 6 0.000000760 0.000000402 0.000000118 26 6 0.000000526 0.000000131 0.000000053 27 6 0.000001163 0.000001248 0.000000632 28 6 0.000001417 0.000001598 0.000000802 29 6 0.000001132 0.000000883 0.000000322 30 6 0.000000455 -0.000000216 -0.000000181 31 6 0.000000118 -0.000000517 -0.000000345 32 1 -0.000002980 0.000003059 0.000002483 33 1 -0.000002279 0.000000718 0.000000844 34 1 0.000000551 0.000000406 0.000000199 35 1 0.000000343 -0.000002004 -0.000001328 36 1 -0.000000724 -0.000003172 -0.000001866 37 1 -0.000001315 -0.000001914 -0.000000963 38 1 -0.000001259 -0.000000704 -0.000000223 39 1 0.000001364 0.000001947 0.000000971 40 1 0.000001332 0.000000730 0.000000201 41 1 0.000001460 0.000001841 0.000000917 42 1 0.000001365 0.000001155 0.000000489 43 1 0.000000157 -0.000000805 -0.000000544 44 1 -0.000001820 -0.000001006 -0.000000278 45 1 -0.000001668 -0.000000621 -0.000000106 46 1 0.000002708 -0.000000428 -0.000000766 47 1 0.000002722 -0.000001932 -0.000001725 48 1 0.000002602 -0.000000959 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003172 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000040 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= -4.87D-11 DEPred=-5.68D-12 R= 8.56D+00 Trust test= 8.56D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00218 0.00309 0.00326 0.00425 0.00786 Eigenvalues --- 0.00863 0.01004 0.01371 0.01557 0.01649 Eigenvalues --- 0.01806 0.01889 0.02048 0.02064 0.02125 Eigenvalues --- 0.02136 0.02150 0.02169 0.02178 0.02184 Eigenvalues --- 0.02195 0.02202 0.02212 0.02217 0.02225 Eigenvalues --- 0.02231 0.02242 0.02245 0.02286 0.02366 Eigenvalues --- 0.02474 0.02495 0.02543 0.03189 0.04646 Eigenvalues --- 0.04748 0.04898 0.05178 0.05475 0.05548 Eigenvalues --- 0.05635 0.05951 0.06054 0.06739 0.07094 Eigenvalues --- 0.07307 0.08466 0.08502 0.09423 0.12537 Eigenvalues --- 0.14972 0.15600 0.15811 0.15911 0.15994 Eigenvalues --- 0.16000 0.16002 0.16002 0.16008 0.16014 Eigenvalues --- 0.16026 0.16073 0.16175 0.16766 0.18377 Eigenvalues --- 0.19220 0.20378 0.21015 0.22029 0.22086 Eigenvalues --- 0.22507 0.22934 0.23349 0.23588 0.23925 Eigenvalues --- 0.24178 0.24724 0.24940 0.24981 0.25017 Eigenvalues --- 0.25173 0.25342 0.25616 0.25836 0.26816 Eigenvalues --- 0.27260 0.28589 0.29567 0.30084 0.30489 Eigenvalues --- 0.31820 0.33363 0.34433 0.34474 0.34584 Eigenvalues --- 0.34616 0.34735 0.34848 0.34962 0.35294 Eigenvalues --- 0.35361 0.35390 0.35417 0.35435 0.35451 Eigenvalues --- 0.35655 0.35900 0.35932 0.36509 0.36908 Eigenvalues --- 0.40803 0.41170 0.41820 0.42233 0.42301 Eigenvalues --- 0.42966 0.43802 0.45367 0.46297 0.46483 Eigenvalues --- 0.46751 0.47048 0.47165 0.47302 0.47412 Eigenvalues --- 0.47854 0.48212 0.49470 0.50727 0.52309 Eigenvalues --- 0.52844 0.54056 0.54414 0.56102 0.59573 Eigenvalues --- 0.64346 0.67341 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.28674440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17869760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 -0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 -0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 -0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28341 0.00000 0.00000 0.00000 0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82700 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58893 -0.00000 0.00000 -0.00002 -0.00002 2.58891 D16 0.54002 -0.00000 0.00000 -0.00002 -0.00002 0.54000 D17 1.47930 -0.00000 0.00000 -0.00001 -0.00001 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D30 0.94410 -0.00000 0.00000 -0.00001 -0.00001 0.94409 D31 3.06641 -0.00000 0.00000 -0.00001 -0.00001 3.06640 D32 -1.10368 0.00000 0.00000 -0.00001 -0.00001 -1.10369 D33 3.06502 -0.00000 0.00000 -0.00001 -0.00001 3.06501 D34 -1.09585 -0.00000 0.00000 -0.00001 -0.00001 -1.09586 D35 1.01724 0.00000 0.00000 -0.00001 -0.00001 1.01723 D36 -1.11995 -0.00000 0.00000 -0.00001 -0.00001 -1.11996 D37 1.00236 0.00000 0.00000 -0.00001 -0.00001 1.00236 D38 3.11545 0.00000 0.00000 -0.00001 -0.00001 3.11545 D39 -1.04035 0.00000 0.00000 -0.00000 -0.00000 -1.04035 D40 1.07900 -0.00000 0.00000 -0.00000 -0.00000 1.07900 D41 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D42 3.12869 0.00000 0.00000 -0.00000 -0.00000 3.12869 D43 -1.03514 -0.00000 0.00000 -0.00000 -0.00000 -1.03514 D44 1.03102 0.00000 0.00000 0.00000 0.00000 1.03102 D45 1.03268 -0.00000 0.00000 -0.00000 -0.00000 1.03268 D46 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13116 D47 -1.06499 -0.00000 0.00000 -0.00000 -0.00000 -1.06499 D48 -0.03458 -0.00000 0.00000 0.00001 0.00001 -0.03457 D49 -3.13709 -0.00000 0.00000 0.00000 0.00000 -3.13709 D50 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 D51 -1.06206 -0.00000 0.00000 0.00000 0.00000 -1.06206 D52 -2.14177 0.00000 0.00000 0.00001 0.00001 -2.14177 D53 1.03890 0.00000 0.00000 0.00000 0.00000 1.03891 D54 1.00593 0.00000 0.00000 -0.00000 -0.00000 1.00593 D55 3.10243 0.00000 0.00000 -0.00000 -0.00000 3.10243 D56 -1.08631 0.00000 0.00000 -0.00000 -0.00000 -1.08631 D57 -1.11349 -0.00000 0.00000 -0.00000 -0.00000 -1.11349 D58 0.98301 -0.00000 0.00000 -0.00000 -0.00000 0.98301 D59 3.07745 -0.00000 0.00000 -0.00000 -0.00000 3.07745 D60 3.09211 0.00000 0.00000 -0.00000 -0.00000 3.09211 D61 -1.09457 0.00000 0.00000 -0.00000 -0.00000 -1.09457 D62 0.99986 0.00000 0.00000 -0.00000 -0.00000 0.99986 D63 2.33848 0.00000 0.00000 0.00001 0.00001 2.33849 D64 -0.80498 0.00000 0.00000 0.00001 0.00001 -0.80498 D65 -1.81001 0.00000 0.00000 0.00001 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-0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.142680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995482 7.984119 6.706136 2 9 0 -2.014572 10.796690 2.824243 3 9 0 2.463389 9.476716 0.053988 4 8 0 1.049182 8.394203 4.507035 5 7 0 1.083147 11.159722 5.095713 6 7 0 2.108404 10.875174 5.925213 7 7 0 2.701537 12.489217 4.454495 8 7 0 -0.529407 7.361516 6.476530 9 7 0 3.815047 4.264660 11.912762 10 6 0 3.051164 11.699282 5.502528 11 6 0 1.454768 12.114419 4.224615 12 6 0 -0.144496 10.404042 5.144508 13 6 0 -0.084156 9.167640 4.204676 14 6 0 -1.387675 8.321929 4.372472 15 6 0 -1.376581 7.099667 3.447252 16 6 0 -1.519661 7.874148 5.799960 17 6 0 -2.201434 7.296635 8.061832 18 6 0 -0.888156 7.035744 7.764557 19 6 0 3.016172 4.736834 11.211176 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089858 6.417432 10.052383 22 6 0 0.857284 5.853064 10.892010 23 6 0 2.034609 5.316331 10.349440 24 6 0 2.251976 5.351377 8.964673 25 6 0 1.295258 5.915050 8.134228 26 6 0 0.062670 9.644586 2.768709 27 6 0 1.203441 9.323681 2.033164 28 6 0 1.350276 9.800745 0.738563 29 6 0 0.393802 10.599929 0.128332 30 6 0 -0.749700 10.926433 0.851600 31 6 0 -0.894280 10.448274 2.144984 32 1 0 4.024248 11.735288 5.973492 33 1 0 0.793901 12.501142 3.462030 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956613 4.125289 36 1 0 -2.739566 7.104285 8.979492 37 1 0 -0.985728 6.851939 10.484575 38 1 0 0.697484 5.832616 11.965092 39 1 0 3.164009 4.935082 8.549199 40 1 0 1.454715 5.937340 7.061550 41 1 0 1.972470 8.706356 2.480770 42 1 0 0.542961 10.955971 -0.885307 43 1 0 -1.530237 11.547970 0.425600 44 1 0 -0.974813 11.057162 4.873910 45 1 0 -0.276667 10.078847 6.177617 46 1 0 -0.498260 6.482906 3.650938 47 1 0 -2.273628 6.494585 3.601256 48 1 0 -1.346451 7.412672 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893039 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622069 4.241500 4.795982 0.000000 5 N 5.414160 3.858398 5.491500 2.827683 0.000000 6 N 5.917574 5.159565 6.045907 3.047687 1.349144 7 N 7.604066 5.269161 5.338196 4.416126 2.190411 8 N 2.553796 5.229277 7.394589 2.727141 4.351247 9 N 9.344871 12.619550 13.023940 8.918964 10.073594 10 C 7.198127 5.800825 5.913701 3.990298 2.080796 11 C 6.559120 3.966582 5.036757 3.752901 1.344753 12 C 4.052509 3.005825 5.794341 2.422951 1.442408 13 C 4.016696 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900299 2.441639 3.831593 15 C 3.744785 3.803045 5.648892 2.946742 5.025110 16 C 1.735309 4.200128 7.172803 2.922510 4.250361 17 C 1.714952 6.302194 9.520447 4.940420 5.874503 18 C 2.541750 6.310327 8.754660 4.026182 5.293010 19 C 8.184145 11.505255 12.134863 7.886122 9.076837 20 C 3.979980 7.583741 9.424505 4.683725 5.987619 21 C 4.700482 8.667666 10.763187 5.996327 6.959442 22 C 6.075092 9.888168 11.540067 6.874746 7.861850 23 C 6.759628 10.151787 11.112559 6.676680 7.915310 24 C 6.290320 9.249851 9.821580 5.529561 7.076149 25 C 4.973021 7.936077 8.907316 4.400374 6.064994 26 C 5.254785 2.375997 3.627857 2.357634 2.958371 27 C 6.423554 3.626454 2.351176 2.647217 3.572776 28 C 7.602478 4.082178 1.346350 4.033658 4.571973 29 C 7.848389 3.620348 2.355913 4.946492 5.046132 30 C 6.926495 2.346925 3.614112 4.796912 4.628850 31 C 5.593855 1.355670 4.073099 3.684499 3.622593 32 H 7.992787 6.875034 6.525178 4.707904 3.122795 33 H 6.729572 3.346558 4.852741 4.245485 2.133539 34 H 4.077374 4.769266 5.746957 0.978827 3.236094 35 H 2.858917 2.265078 6.244355 3.361191 4.105575 36 H 2.451070 7.214330 10.600179 6.001781 6.792896 37 H 4.426911 8.677573 11.295265 6.500033 7.202574 38 H 6.776694 10.749530 12.580631 7.893544 8.701445 39 H 7.115675 9.692847 9.658464 5.725130 7.416380 40 H 4.911199 7.321476 7.915209 3.567378 5.592482 41 H 6.561699 4.514862 2.593015 2.248477 3.694297 42 H 8.887209 4.508560 2.599714 5.991348 6.008820 43 H 7.368385 2.559783 4.514116 5.766954 5.365675 44 H 4.108983 2.313024 6.127862 3.364892 2.072418 45 H 3.472632 3.844572 6.735674 2.717857 2.046436 46 H 4.221847 4.646650 5.538259 2.603947 5.144010 47 H 3.518531 4.379379 6.626881 3.933198 5.938421 48 H 4.646034 3.475291 4.927533 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080873 11.158359 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846228 0.000000 11 C 2.203407 1.322025 5.621224 11.238204 2.086595 12 C 2.430437 3.594993 3.343562 9.958878 3.466708 13 C 3.268522 4.342276 2.936265 9.932652 4.233658 14 C 4.599199 5.839064 2.466997 10.019267 5.690943 15 C 5.704372 6.833215 3.156389 10.327396 6.707126 16 C 4.710063 6.397472 1.304278 8.879969 5.967626 17 C 5.995481 8.000932 2.305009 7.760191 7.315950 18 C 5.206129 7.320025 1.376169 6.856137 6.510269 19 C 8.151360 10.288400 6.471241 1.163345 9.003642 20 C 5.573475 7.803261 2.454857 5.389480 6.795784 21 C 6.460445 8.717500 3.724409 4.831533 7.646250 22 C 7.173281 9.427693 4.867731 3.509034 8.248508 23 C 7.104924 9.308354 5.075075 2.592286 8.078861 24 C 6.306446 8.455328 4.238821 3.509326 7.274685 25 C 5.490335 7.664054 2.858256 4.832229 6.592905 26 C 3.957637 4.230534 4.394417 11.253338 4.541656 27 C 4.286506 4.257670 5.157165 11.402659 4.592825 28 C 5.350748 4.781416 6.512090 12.711650 5.403039 29 C 6.051401 5.254592 7.186046 13.809900 6.095255 30 C 5.823482 5.228211 6.663107 13.695453 6.055988 31 C 4.846493 4.735947 5.331370 12.482961 5.329602 32 H 2.100616 2.150657 6.333933 9.546150 1.081664 33 H 3.230938 2.150396 6.103614 12.181207 3.146720 34 H 3.242441 4.990801 1.872159 8.084276 4.356826 35 H 5.084437 6.085373 3.317765 10.924915 6.119031 36 H 6.859375 8.892619 3.348998 7.722078 8.169200 37 H 6.822599 9.040835 4.065996 5.637479 8.038285 38 H 7.993636 10.234042 5.828131 3.490046 9.040039 39 H 6.579080 8.604966 4.881072 3.490969 7.419524 40 H 5.108892 7.160893 2.511427 5.648299 6.178930 41 H 4.072645 4.328645 4.902457 10.587078 4.387734 42 H 6.988585 5.960183 8.262368 14.807793 6.902755 43 H 6.628583 5.918264 7.425753 14.614155 6.840126 44 H 3.262604 3.967649 4.052724 10.891569 4.125042 45 H 2.527134 4.201039 2.745381 9.134482 3.762448 46 H 5.590979 6.852750 2.959206 9.580342 6.575513 47 H 6.617593 7.836829 3.472906 10.541615 7.684862 48 H 6.029062 6.810067 4.157572 11.271068 6.880228 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544942 1.562864 0.000000 15 C 5.811073 3.913771 2.553540 1.532997 0.000000 16 C 5.413764 2.953144 2.505739 1.501882 2.481033 17 C 7.162618 4.732627 4.781337 3.914692 4.691858 18 C 6.619171 4.331642 4.226600 3.661971 4.345315 19 C 10.280019 8.883217 8.850713 8.889018 9.228097 20 C 7.320524 5.299248 5.225588 4.916120 5.463738 21 C 8.294843 6.323234 6.462148 6.129668 6.763790 22 C 9.166009 7.399240 7.522843 7.323900 7.872013 23 C 9.168625 7.597672 7.555122 7.514638 7.902955 24 C 8.297134 6.772457 6.532913 6.569592 6.831170 25 C 7.330941 5.582327 5.284269 5.209799 5.523566 26 C 3.187111 2.502820 1.520209 2.534754 3.001412 27 C 3.557224 3.558732 2.529371 3.631769 3.688143 28 C 4.185280 4.691552 3.804255 4.784200 4.697720 29 C 4.494315 5.048778 4.347008 5.135725 5.138222 30 C 4.200979 4.366717 3.844401 4.425719 4.666318 31 C 3.552314 3.092132 2.557080 3.118732 3.625146 32 H 3.131220 4.453971 5.157568 6.595695 7.552471 33 H 1.080664 2.847656 3.526292 4.801458 5.821266 34 H 4.363945 2.663326 1.921354 2.472348 3.049197 35 H 4.863316 2.745129 2.170149 1.093048 2.158218 36 H 8.081011 5.685938 5.840163 4.953271 5.697668 37 H 8.534450 6.468495 6.753698 6.299225 7.052521 38 H 9.997475 8.253922 8.482771 8.257871 8.857808 39 H 8.553737 7.242076 6.880407 7.045112 7.164653 40 H 6.797390 5.117026 4.578722 4.582203 4.736073 41 H 3.863147 3.802523 2.722929 3.875164 3.838187 42 H 5.318335 6.093922 5.431328 6.189489 6.109565 43 H 4.864528 5.049449 4.694522 5.099555 5.379720 44 H 2.728048 1.090511 2.193499 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988102 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711548 3.507581 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217411 5.715647 10.202179 6.705162 27 C 4.868796 7.214356 6.516003 10.419264 7.308581 28 C 6.129115 8.515603 7.875303 11.751342 8.693169 29 C 6.577126 8.977051 8.524011 12.809455 9.495018 30 C 5.864771 8.201854 7.933826 12.641746 9.044878 31 C 4.513987 6.830123 6.574572 11.406491 7.713099 32 H 6.758213 7.926029 7.030316 8.799314 7.104442 33 H 5.676932 7.564199 7.156230 11.192507 8.008398 34 H 2.412849 4.131839 3.108619 7.020929 3.706620 35 H 2.121046 4.272423 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746885 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673439 3.409759 40 H 3.766928 4.026869 2.681371 4.593339 2.152986 41 H 4.889230 7.110348 6.236387 9.647093 6.839884 42 H 7.644922 10.048569 9.603979 13.824592 10.567639 43 H 6.510055 8.765637 8.639024 13.542159 9.826067 44 H 3.359465 5.080257 4.953297 9.799768 6.063465 45 H 2.558976 3.872429 3.486083 8.044663 4.415516 46 H 2.756285 4.797806 4.168874 8.518052 5.050301 47 H 2.702953 4.532685 4.421024 9.433056 5.596886 48 H 3.435156 5.726851 5.396925 10.189368 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968042 8.999726 8.949291 7.849501 6.649624 27 C 8.627096 9.520723 9.268772 8.057570 6.989290 28 C 10.013394 10.905032 10.627664 9.395682 8.354491 29 C 10.780260 11.773033 11.622379 10.444187 9.319608 30 C 10.267468 11.363596 11.376932 10.291417 9.073725 31 C 8.911889 10.034660 10.110802 9.076643 7.824017 32 H 7.864021 8.295905 8.019388 7.269280 6.781692 33 H 9.012508 9.970233 10.029818 9.139157 8.090574 34 H 5.029995 5.920677 5.768064 4.661259 3.470914 35 H 6.797942 8.064092 8.383668 7.524508 6.151330 36 H 2.940037 4.261527 5.278853 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174454 8.951752 8.568085 7.305820 6.341261 42 H 11.858831 12.839145 12.658992 11.460991 10.359963 43 H 11.003275 12.152282 12.248430 11.207973 9.956714 44 H 7.009053 8.164358 8.484997 7.726739 6.498016 45 H 5.334292 6.431842 6.740004 6.042408 4.861736 46 H 6.414794 7.393736 7.255774 6.089330 4.862001 47 H 6.811156 7.960480 8.092414 7.110151 5.798330 48 H 7.818127 8.910504 8.888994 7.764530 6.488361 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412853 6.188462 6.973885 7.048305 33 H 3.029076 3.507939 3.875432 3.858528 3.417128 34 H 3.192599 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048043 5.009087 5.062269 4.101934 36 H 7.271827 8.290023 9.587002 10.019010 9.199511 37 H 8.272400 9.073496 10.446872 11.099654 10.461903 38 H 9.975347 10.539768 11.925064 12.764340 12.310606 39 H 8.075382 8.097058 9.379251 10.520245 10.510302 40 H 5.840372 6.067545 7.410599 8.422279 8.265227 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960109 4.030725 45 H 3.453170 4.465141 5.683977 6.108593 5.413744 46 H 3.330044 3.685510 4.786133 5.491303 5.257799 47 H 4.009230 4.748969 5.679647 6.002519 5.433621 48 H 2.665098 3.207605 3.966960 4.283592 3.886034 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428308 4.984714 4.935543 0.000000 35 H 2.822148 7.099985 4.714201 3.478506 0.000000 36 H 7.829294 8.731060 8.488453 5.171720 5.219331 37 H 9.082444 8.324473 9.186768 5.558890 6.815409 38 H 10.966884 9.044787 10.806506 6.942944 8.936763 39 H 9.374379 7.322369 9.420295 4.961565 8.060688 40 H 7.073820 6.434483 7.515099 2.703116 5.604238 41 H 3.371245 5.057996 4.092957 3.176182 4.531397 42 H 3.392061 7.731093 4.620591 6.934212 6.071461 43 H 2.137768 7.852802 3.940820 6.552823 4.572770 44 H 2.797189 5.163289 2.684555 3.641788 2.565135 45 H 4.096347 4.613386 3.793157 2.552759 3.055520 46 H 4.260150 7.309915 6.158289 2.615799 3.063792 47 H 4.433394 8.529696 6.745950 3.862675 2.517371 48 H 3.079700 7.765098 5.621458 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732165 9.991813 7.243487 5.377645 42 H 11.087142 12.184178 13.834933 11.494821 9.443012 43 H 9.714827 11.114503 13.068584 11.478637 9.188304 44 H 5.966187 7.011675 8.965340 8.253330 6.074615 45 H 4.771204 5.428222 7.243915 6.627290 4.575052 46 H 5.814039 6.860934 8.424834 6.308799 3.967875 47 H 5.432701 7.011880 8.900531 7.515456 5.117098 48 H 6.732084 8.111671 9.907497 8.018169 5.634705 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956715 4.509639 0.000000 45 H 4.539717 7.164219 6.067575 1.773178 0.000000 46 H 3.523852 6.455228 6.092836 4.758842 4.400455 47 H 4.916987 6.925777 6.014492 4.911585 4.844835 48 H 3.563049 5.188487 4.586296 4.420284 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715041663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8170982773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000141 -0.000003044 -0.000001848 2 9 -0.000000356 -0.000001644 -0.000000948 3 9 0.000002250 0.000002628 0.000001208 4 8 0.000000696 0.000000752 0.000000275 5 7 -0.000002227 0.000001194 0.000000834 6 7 -0.000001878 0.000001208 0.000001257 7 7 -0.000002949 0.000002285 0.000001965 8 7 0.000000310 -0.000000754 -0.000000675 9 7 0.000000042 0.000001999 0.000001145 10 6 -0.000002755 0.000002235 0.000002078 11 6 -0.000002305 0.000000844 0.000001017 12 6 -0.000001557 -0.000000627 -0.000000047 13 6 0.000000246 -0.000000018 -0.000000231 14 6 0.000000772 -0.000001300 -0.000000865 15 6 0.000002291 -0.000001021 -0.000001011 16 6 0.000000284 -0.000001772 -0.000001242 17 6 -0.000000480 -0.000002425 -0.000001687 18 6 0.000000043 -0.000001565 -0.000000751 19 6 0.000000292 0.000001284 0.000001023 20 6 0.000000036 -0.000000656 -0.000000325 21 6 -0.000000754 -0.000001041 -0.000000707 22 6 -0.000000514 -0.000000435 -0.000000174 23 6 -0.000000122 0.000000769 0.000000479 24 6 0.000000751 0.000001083 0.000000474 25 6 0.000000815 0.000000386 0.000000120 26 6 0.000000427 0.000000227 0.000000040 27 6 0.000001347 0.000001262 0.000000453 28 6 0.000001201 0.000001605 0.000001008 29 6 0.000001211 0.000000894 0.000000247 30 6 0.000000572 -0.000000237 -0.000000262 31 6 -0.000000096 -0.000000483 -0.000000221 32 1 -0.000002993 0.000003092 0.000002479 33 1 -0.000002269 0.000000714 0.000000897 34 1 0.000000598 0.000000347 0.000000381 35 1 0.000000331 -0.000001922 -0.000001343 36 1 -0.000000610 -0.000003149 -0.000001860 37 1 -0.000001286 -0.000001874 -0.000000966 38 1 -0.000001227 -0.000000684 -0.000000213 39 1 0.000001374 0.000001892 0.000000989 40 1 0.000001307 0.000000679 0.000000194 41 1 0.000001427 0.000001868 0.000000907 42 1 0.000001349 0.000001159 0.000000520 43 1 0.000000129 -0.000000801 -0.000000539 44 1 -0.000001887 -0.000000994 -0.000000413 45 1 -0.000001709 -0.000000580 -0.000000028 46 1 0.000002705 -0.000000440 -0.000000783 47 1 0.000002712 -0.000001974 -0.000001752 48 1 0.000002600 -0.000000966 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000063 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= 6.09D-11 DEPred=-1.14D-11 R=-5.33D+00 Trust test=-5.33D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00234 0.00309 0.00338 0.00453 0.00713 Eigenvalues --- 0.00876 0.00992 0.01430 0.01541 0.01648 Eigenvalues --- 0.01806 0.01892 0.02047 0.02064 0.02125 Eigenvalues --- 0.02136 0.02147 0.02169 0.02178 0.02182 Eigenvalues --- 0.02195 0.02203 0.02213 0.02217 0.02225 Eigenvalues --- 0.02231 0.02241 0.02245 0.02282 0.02360 Eigenvalues --- 0.02480 0.02499 0.02587 0.03189 0.04648 Eigenvalues --- 0.04744 0.04902 0.05180 0.05443 0.05545 Eigenvalues --- 0.05635 0.05971 0.06068 0.06715 0.07117 Eigenvalues --- 0.07239 0.08449 0.08500 0.09390 0.12507 Eigenvalues --- 0.14692 0.15646 0.15812 0.15912 0.15994 Eigenvalues --- 0.15999 0.16002 0.16003 0.16009 0.16010 Eigenvalues --- 0.16018 0.16076 0.16185 0.16747 0.18369 Eigenvalues --- 0.19174 0.20467 0.21016 0.22030 0.22150 Eigenvalues --- 0.22533 0.22942 0.23340 0.23580 0.23923 Eigenvalues --- 0.24193 0.24717 0.24952 0.24974 0.25023 Eigenvalues --- 0.25166 0.25345 0.25640 0.25837 0.26869 Eigenvalues --- 0.27070 0.28591 0.29554 0.30090 0.30445 Eigenvalues --- 0.31647 0.33383 0.34425 0.34482 0.34582 Eigenvalues --- 0.34592 0.34743 0.34844 0.34952 0.35292 Eigenvalues --- 0.35360 0.35391 0.35410 0.35434 0.35452 Eigenvalues --- 0.35657 0.35901 0.35933 0.36510 0.36918 Eigenvalues --- 0.40780 0.41169 0.41860 0.42147 0.42318 Eigenvalues --- 0.42931 0.43728 0.45368 0.46291 0.46420 Eigenvalues --- 0.46732 0.46980 0.47127 0.47253 0.47456 Eigenvalues --- 0.47850 0.48148 0.49361 0.50636 0.52350 Eigenvalues --- 0.52810 0.54024 0.54341 0.56045 0.59531 Eigenvalues --- 0.64099 0.67264 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.75115213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33532731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24821 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.699440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984130 6.706139 2 9 0 -2.014573 10.796676 2.824240 3 9 0 2.463410 9.476740 0.054002 4 8 0 1.049186 8.394199 4.507038 5 7 0 1.083136 11.159727 5.095710 6 7 0 2.108407 10.875177 5.925193 7 7 0 2.701503 12.489248 4.454491 8 7 0 -0.529407 7.361506 6.476528 9 7 0 3.815039 4.264640 11.912759 10 6 0 3.051152 11.699302 5.502508 11 6 0 1.454737 12.114438 4.224618 12 6 0 -0.144500 10.404035 5.144509 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387671 8.321920 4.372470 15 6 0 -1.376573 7.099658 3.447251 16 6 0 -1.519659 7.874141 5.799957 17 6 0 -2.201429 7.296649 8.061837 18 6 0 -0.888154 7.035744 7.764557 19 6 0 3.016165 4.736817 11.211174 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089839 6.417468 10.052387 22 6 0 0.857302 5.853096 10.892014 23 6 0 2.034604 5.316319 10.349439 24 6 0 2.251952 5.351326 8.964668 25 6 0 1.295236 5.915005 8.134223 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350290 9.800758 0.738572 29 6 0 0.393815 10.599938 0.128339 30 6 0 -0.749694 10.926432 0.851603 31 6 0 -0.894277 10.448268 2.144985 32 1 0 4.024241 11.735314 5.973461 33 1 0 0.793857 12.501164 3.462047 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242558 8.956603 4.125284 36 1 0 -2.739557 7.104308 8.979500 37 1 0 -0.985691 6.852009 10.484581 38 1 0 0.697517 5.832678 11.965098 39 1 0 3.163968 4.934997 8.549191 40 1 0 1.454678 5.937265 7.061542 41 1 0 1.972483 8.706367 2.480778 42 1 0 0.542976 10.955985 -0.885297 43 1 0 -1.530233 11.547966 0.425602 44 1 0 -0.974823 11.057147 4.873911 45 1 0 -0.276666 10.078840 6.177619 46 1 0 -0.498252 6.482898 3.650940 47 1 0 -2.273619 6.494575 3.601252 48 1 0 -1.346439 7.412662 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241499 4.795983 0.000000 5 N 5.414146 3.858391 5.491486 2.827690 0.000000 6 N 5.917571 5.159557 6.045869 3.047682 1.349144 7 N 7.604050 5.269146 5.338183 4.416146 2.190411 8 N 2.553796 5.229274 7.394593 2.727142 4.351257 9 N 9.344871 12.619550 13.023940 8.918963 10.073613 10 C 7.198121 5.800813 5.913666 3.990306 2.080796 11 C 6.559099 3.966569 5.036757 3.752920 1.344753 12 C 4.052492 3.005825 5.794336 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744795 3.803041 5.648904 2.946742 5.025111 16 C 1.735309 4.200123 7.172808 2.922510 4.250362 17 C 1.714952 6.302184 9.520448 4.940416 5.874491 18 C 2.541750 6.310321 8.754662 4.026179 5.293011 19 C 8.184144 11.505254 12.134863 7.886121 9.076854 20 C 3.979980 7.583737 9.424507 4.683723 5.987626 21 C 4.700483 8.667651 10.763175 5.996311 6.959421 22 C 6.075093 9.888155 11.540056 6.874732 7.861836 23 C 6.759627 10.151785 11.112560 6.676679 7.915325 24 C 6.290319 9.249860 9.821595 5.529574 7.076191 25 C 4.973019 7.936087 8.907332 4.400389 6.065036 26 C 5.254781 2.375997 3.627857 2.357635 2.958365 27 C 6.423554 3.626454 2.351176 2.647219 3.572766 28 C 7.602478 4.082177 1.346350 4.033659 4.571960 29 C 7.848388 3.620348 2.355913 4.946493 5.046117 30 C 6.926490 2.346925 3.614112 4.796913 4.628837 31 C 5.593848 1.355670 4.073099 3.684500 3.622584 32 H 7.992786 6.875021 6.525132 4.707909 3.122795 33 H 6.729544 3.346544 4.852764 4.245510 2.133539 34 H 4.077372 4.769266 5.746959 0.978828 3.236105 35 H 2.858916 2.265073 6.244358 3.361191 4.105572 36 H 2.451072 7.214319 10.600180 6.001775 6.792881 37 H 4.426913 8.677546 11.295242 6.500008 7.202528 38 H 6.776695 10.749511 12.580611 7.893524 8.701416 39 H 7.115673 9.692865 9.658491 5.725154 7.416445 40 H 4.911195 7.321495 7.915241 3.567414 5.592552 41 H 6.561701 4.514862 2.593015 2.248478 3.694290 42 H 8.887208 4.508560 2.599714 5.991350 6.008804 43 H 7.368379 2.559783 4.514116 5.766954 5.365662 44 H 4.108957 2.313023 6.127859 3.364892 2.072417 45 H 3.472617 3.844575 6.735669 2.717856 2.046437 46 H 4.221856 4.646648 5.538276 2.603947 5.144014 47 H 3.518547 4.379375 6.626895 3.933198 5.938422 48 H 4.646043 3.475289 4.927546 3.337748 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428083 6.389144 0.000000 9 N 9.080900 11.158401 7.616915 0.000000 10 C 1.321595 1.358164 5.708380 9.846271 0.000000 11 C 2.203407 1.322025 5.621235 11.238232 2.086595 12 C 2.430438 3.594993 3.343563 9.958882 3.466709 13 C 3.268516 4.342282 2.936266 9.932652 4.233656 14 C 4.599199 5.839067 2.466997 10.019265 5.690944 15 C 5.704368 6.833222 3.156386 10.327390 6.707127 16 C 4.710070 6.397477 1.304278 8.879969 5.967634 17 C 5.995481 8.000924 2.305009 7.760191 7.315950 18 C 5.206139 7.320034 1.376169 6.856137 6.510282 19 C 8.151386 10.288439 6.471241 1.163345 9.003683 20 C 5.573492 7.803279 2.454857 5.389480 6.795806 21 C 6.460433 8.717486 3.724406 4.831534 7.646241 22 C 7.173275 9.427688 4.867728 3.509034 8.248508 23 C 7.104949 9.308387 5.075075 2.592286 8.078897 24 C 6.306500 8.455397 4.238823 3.509326 7.274756 25 C 5.490389 7.664118 2.858259 4.832229 6.592971 26 C 3.957619 4.230530 4.394417 11.253338 4.541642 27 C 4.286478 4.257666 5.157168 11.402658 4.592803 28 C 5.350715 4.781402 6.512093 12.711650 5.403007 29 C 6.051371 5.254570 7.186048 13.809900 6.095222 30 C 5.823459 5.228189 6.663107 13.695452 6.055962 31 C 4.846476 4.735932 5.331369 12.482961 5.329584 32 H 2.100616 2.150656 6.333955 9.546203 1.081664 33 H 3.230938 2.150396 6.103622 12.181231 3.146720 34 H 3.242446 4.990823 1.872159 8.084274 4.356842 35 H 5.084436 6.085368 3.317765 10.924915 6.119028 36 H 6.859373 8.892605 3.348997 7.722075 8.169196 37 H 6.822561 9.040789 4.065990 5.637480 8.038247 38 H 7.993614 10.234017 5.828127 3.490046 9.040019 39 H 6.579158 8.605066 4.881076 3.490968 7.419625 40 H 5.108975 7.160990 2.511433 5.648299 6.179028 41 H 4.072616 4.328649 4.902461 10.587077 4.387715 42 H 6.988553 5.960157 8.262370 14.807793 6.902718 43 H 6.628562 5.918238 7.425752 14.614155 6.840100 44 H 3.262608 3.967644 4.052720 10.891570 4.125042 45 H 2.527141 4.201039 2.745384 9.134484 3.762452 46 H 5.590976 6.852764 2.959201 9.580333 6.575519 47 H 6.617592 7.836834 3.472903 10.541608 7.684865 48 H 6.029053 6.810070 4.157569 11.271060 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732612 4.781331 3.914692 4.691865 18 C 6.619172 4.331635 4.226597 3.661970 4.345316 19 C 10.280045 8.883220 8.850713 8.889017 9.228091 20 C 7.320533 5.299244 5.225586 4.916119 5.463736 21 C 8.294822 6.323210 6.462133 6.129663 6.763793 22 C 9.165997 7.399221 7.522830 7.323896 7.872014 23 C 9.168647 7.597673 7.555121 7.514637 7.902950 24 C 8.297187 6.772479 6.532924 6.569594 6.831160 25 C 7.330991 5.582350 5.284283 5.209801 5.523557 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558729 2.529371 3.631774 3.688151 28 C 4.185277 4.691548 3.804255 4.784204 4.697730 29 C 4.494304 5.048774 4.347008 5.135728 5.138230 30 C 4.200965 4.366715 3.844401 4.425720 4.666322 31 C 3.552304 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157565 6.595697 7.552472 33 H 1.080664 2.847655 3.526304 4.801459 5.821275 34 H 4.363964 2.663328 1.921355 2.472349 3.049195 35 H 4.863309 2.745128 2.170150 1.093048 2.158217 36 H 8.080990 5.685919 5.840156 4.953272 5.697677 37 H 8.534400 6.468451 6.753672 6.299217 7.052527 38 H 9.997445 8.253892 8.482752 8.257865 8.857810 39 H 8.553816 7.242113 6.880429 7.045117 7.164640 40 H 6.797470 5.117071 4.578751 4.582209 4.736057 41 H 3.863158 3.802520 2.722929 3.875169 3.838197 42 H 5.318323 6.093918 5.431328 6.189492 6.109574 43 H 4.864510 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811290 4.225930 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768989 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202179 6.705160 27 C 4.868799 7.214355 6.516003 10.419264 7.308581 28 C 6.129118 8.515602 7.875304 11.751342 8.693169 29 C 6.577127 8.977048 8.524010 12.809456 9.495017 30 C 5.864771 8.201849 7.933824 12.641746 9.044876 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758224 7.926035 7.030335 8.799365 7.104472 33 H 5.676928 7.564177 7.156226 11.192529 8.008403 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766931 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110349 6.236389 9.647093 6.839885 42 H 7.644924 10.048567 9.603979 13.824592 10.567639 43 H 6.510053 8.765631 8.639021 13.542158 9.826065 44 H 3.359455 5.080234 4.953285 9.799769 6.063457 45 H 2.558976 3.872413 3.486076 8.044665 4.415512 46 H 2.756285 4.797813 4.168874 8.518044 5.050298 47 H 2.702955 4.532698 4.421028 9.433051 5.596887 48 H 3.435156 5.726857 5.396926 10.189361 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949290 7.849514 6.649638 27 C 8.627083 9.520711 9.268772 8.057584 6.989306 28 C 10.013380 10.905020 10.627664 9.395696 8.354506 29 C 10.780246 11.773021 11.622379 10.444200 9.319622 30 C 10.267453 11.363583 11.376931 10.291428 9.073737 31 C 8.911873 10.034648 10.110801 9.076654 7.824029 32 H 7.864018 8.295912 8.019434 7.269362 6.781767 33 H 9.012483 9.970217 10.029835 9.139204 8.090618 34 H 5.029981 5.920665 5.768062 4.661270 3.470928 35 H 6.797938 8.064088 8.383668 7.524512 6.151334 36 H 2.940041 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174441 8.951741 8.568086 7.305835 6.341278 42 H 11.858817 12.839133 12.658992 11.461004 10.359977 43 H 11.003260 12.152269 12.248429 11.207984 9.956725 44 H 7.009025 8.164336 8.484996 7.726756 6.498033 45 H 5.334265 6.431821 6.740004 6.042428 4.861760 46 H 6.414796 7.393735 7.255766 6.089317 4.861989 47 H 6.811166 7.960488 8.092410 7.110136 5.798315 48 H 7.818128 8.910503 8.888988 7.764521 6.488353 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507774 5.412825 6.188423 6.973846 7.048274 33 H 3.029091 3.507963 3.875451 3.858536 3.417125 34 H 3.192600 3.612337 4.998951 5.878804 5.632112 35 H 2.761829 4.048045 5.009089 5.062270 4.101933 36 H 7.271822 8.290022 9.587001 10.019007 9.199505 37 H 8.272375 9.073471 10.446848 11.099629 10.461877 38 H 9.975328 10.539749 11.925043 12.764320 12.310586 39 H 8.075405 8.097083 9.379277 10.520269 10.510324 40 H 5.840400 6.067577 7.410629 8.422307 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030724 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685521 4.786146 5.491314 5.257804 47 H 4.009233 4.748977 5.679657 6.002527 5.433624 48 H 2.665101 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364396 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984728 4.935564 0.000000 35 H 2.822146 7.099983 4.714192 3.478507 0.000000 36 H 7.829287 8.731063 8.488424 5.171715 5.219331 37 H 9.082417 8.324440 9.186714 5.558867 6.815401 38 H 10.966864 9.044773 10.806473 6.942927 8.936758 39 H 9.374400 7.322484 9.420368 4.961585 8.060694 40 H 7.073844 6.434590 7.515172 2.703152 5.604245 41 H 3.371245 5.057970 4.092986 3.176184 4.531400 42 H 3.392061 7.731049 4.620597 6.934214 6.071462 43 H 2.137768 7.852771 3.940809 6.552824 4.572769 44 H 2.797189 5.163290 2.684543 3.641788 2.565128 45 H 4.096347 4.613392 3.793152 2.552759 3.055524 46 H 4.260152 7.309920 6.158307 2.615797 3.063792 47 H 4.433395 8.529699 6.745954 3.862675 2.517371 48 H 3.079702 7.765091 5.621469 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185554 8.732142 9.991794 7.243514 5.377680 42 H 11.087140 12.184153 13.834913 11.494845 9.443040 43 H 9.714820 11.114477 13.068563 11.478658 9.188327 44 H 5.966161 7.011627 8.965307 8.253363 6.074652 45 H 4.771186 5.428174 7.243883 6.627326 4.575097 46 H 5.814047 6.860939 8.424837 6.308781 3.967853 47 H 5.432718 7.011900 8.900544 7.515433 5.117069 48 H 6.732092 8.111674 9.907497 8.018156 5.634692 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509638 0.000000 45 H 4.539712 7.164215 6.067574 1.773178 0.000000 46 H 3.523865 6.455239 6.092841 4.758838 4.400456 47 H 4.916998 6.925786 6.014494 4.911578 4.844837 48 H 3.563058 5.188498 4.586300 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716948295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172889073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000022 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 5.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3483 3342. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1611 1395. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000241 -0.000003015 -0.000001829 2 9 -0.000000515 -0.000001566 -0.000000950 3 9 0.000002146 0.000002623 0.000001280 4 8 0.000000669 0.000000754 0.000000301 5 7 -0.000002049 0.000000437 0.000000735 6 7 -0.000002367 0.000001674 0.000001452 7 7 -0.000002559 0.000001995 0.000001838 8 7 0.000000401 -0.000000928 -0.000000758 9 7 0.000000103 0.000001962 0.000001209 10 6 -0.000002702 0.000002345 0.000001864 11 6 -0.000002529 0.000001294 0.000001399 12 6 -0.000001360 -0.000000342 -0.000000027 13 6 0.000000007 -0.000000130 -0.000000118 14 6 0.000000772 -0.000001326 -0.000000997 15 6 0.000002287 -0.000001101 -0.000001132 16 6 0.000000474 -0.000001640 -0.000001029 17 6 -0.000000421 -0.000002565 -0.000001572 18 6 0.000000045 -0.000001317 -0.000000864 19 6 0.000000087 0.000001408 0.000000853 20 6 0.000000022 -0.000000692 -0.000000481 21 6 -0.000000712 -0.000001072 -0.000000523 22 6 -0.000000680 -0.000000415 -0.000000143 23 6 0.000000134 0.000000652 0.000000426 24 6 0.000000796 0.000001103 0.000000597 25 6 0.000000767 0.000000413 0.000000098 26 6 0.000000529 0.000000119 0.000000055 27 6 0.000001160 0.000001240 0.000000644 28 6 0.000001427 0.000001623 0.000000745 29 6 0.000001137 0.000000869 0.000000346 30 6 0.000000447 -0.000000215 -0.000000178 31 6 0.000000165 -0.000000516 -0.000000404 32 1 -0.000003012 0.000003040 0.000002480 33 1 -0.000002323 0.000000742 0.000000814 34 1 0.000000553 0.000000429 0.000000176 35 1 0.000000351 -0.000002004 -0.000001322 36 1 -0.000000723 -0.000003158 -0.000001886 37 1 -0.000001300 -0.000001916 -0.000000961 38 1 -0.000001250 -0.000000701 -0.000000213 39 1 0.000001372 0.000001937 0.000000967 40 1 0.000001338 0.000000717 0.000000202 41 1 0.000001467 0.000001837 0.000000923 42 1 0.000001366 0.000001154 0.000000491 43 1 0.000000159 -0.000000807 -0.000000539 44 1 -0.000001819 -0.000001005 -0.000000279 45 1 -0.000001676 -0.000000632 -0.000000118 46 1 0.000002719 -0.000000427 -0.000000760 47 1 0.000002734 -0.000001922 -0.000001723 48 1 0.000002601 -0.000000957 -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 0.000000175 RMS 0.000000040 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= -6.91D-11 DEPred=-1.70D-11 R= 4.07D+00 Trust test= 4.07D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00220 0.00302 0.00326 0.00434 0.00753 Eigenvalues --- 0.00860 0.00985 0.01397 0.01551 0.01650 Eigenvalues --- 0.01806 0.01891 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02152 0.02169 0.02179 0.02182 Eigenvalues --- 0.02196 0.02203 0.02213 0.02217 0.02226 Eigenvalues --- 0.02231 0.02242 0.02245 0.02286 0.02403 Eigenvalues --- 0.02476 0.02528 0.02559 0.03210 0.04650 Eigenvalues --- 0.04752 0.04895 0.05183 0.05467 0.05548 Eigenvalues --- 0.05636 0.05957 0.06061 0.06742 0.07131 Eigenvalues --- 0.07291 0.08461 0.08497 0.09403 0.12568 Eigenvalues --- 0.15005 0.15635 0.15802 0.15914 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16016 0.16075 0.16200 0.16802 0.18390 Eigenvalues --- 0.19219 0.20456 0.21050 0.22029 0.22107 Eigenvalues --- 0.22515 0.22942 0.23363 0.23575 0.23936 Eigenvalues --- 0.24200 0.24727 0.24950 0.24981 0.25029 Eigenvalues --- 0.25196 0.25351 0.25677 0.25834 0.26909 Eigenvalues --- 0.27250 0.28482 0.29592 0.30095 0.30478 Eigenvalues --- 0.31690 0.33374 0.34424 0.34480 0.34563 Eigenvalues --- 0.34587 0.34734 0.34851 0.34963 0.35292 Eigenvalues --- 0.35361 0.35391 0.35412 0.35435 0.35453 Eigenvalues --- 0.35658 0.35903 0.35939 0.36509 0.36957 Eigenvalues --- 0.40740 0.41206 0.41909 0.42202 0.42304 Eigenvalues --- 0.42927 0.43792 0.45368 0.46268 0.46428 Eigenvalues --- 0.46706 0.46958 0.47142 0.47294 0.47544 Eigenvalues --- 0.47855 0.48135 0.49380 0.50740 0.52328 Eigenvalues --- 0.52798 0.53989 0.54290 0.55974 0.59462 Eigenvalues --- 0.64296 0.67351 1.26297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.68069980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20212939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.046514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984123 6.706137 2 9 0 -2.014574 10.796686 2.824241 3 9 0 2.463394 9.476721 0.053991 4 8 0 1.049182 8.394204 4.507035 5 7 0 1.083144 11.159722 5.095714 6 7 0 2.108400 10.875175 5.925216 7 7 0 2.701534 12.489218 4.454498 8 7 0 -0.529408 7.361514 6.476529 9 7 0 3.815047 4.264658 11.912759 10 6 0 3.051160 11.699283 5.502531 11 6 0 1.454765 12.114421 4.224617 12 6 0 -0.144499 10.404042 5.144507 13 6 0 -0.084156 9.167639 4.204676 14 6 0 -1.387675 8.321927 4.372471 15 6 0 -1.376580 7.099665 3.447252 16 6 0 -1.519661 7.874147 5.799959 17 6 0 -2.201433 7.296639 8.061833 18 6 0 -0.888156 7.035744 7.764556 19 6 0 3.016172 4.736832 11.211174 20 6 0 0.111804 6.450762 8.664153 21 6 0 -0.089853 6.417440 10.052384 22 6 0 0.857290 5.853072 10.892010 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251971 5.351367 8.964670 25 6 0 1.295253 5.915041 8.134226 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203443 9.323683 2.033165 28 6 0 1.350279 9.800748 0.738564 29 6 0 0.393805 10.599931 0.128333 30 6 0 -0.749699 10.926432 0.851599 31 6 0 -0.894280 10.448272 2.144983 32 1 0 4.024244 11.735290 5.973495 33 1 0 0.793898 12.501143 3.462032 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242561 8.956611 4.125287 36 1 0 -2.739563 7.104293 8.979494 37 1 0 -0.985719 6.851955 10.484576 38 1 0 0.697494 5.832631 11.965092 39 1 0 3.164000 4.935064 8.549196 40 1 0 1.454706 5.937324 7.061547 41 1 0 1.972472 8.706358 2.480772 42 1 0 0.542965 10.955973 -0.885305 43 1 0 -1.530237 11.547968 0.425599 44 1 0 -0.974816 11.057160 4.873908 45 1 0 -0.276671 10.078847 6.177617 46 1 0 -0.498259 6.482904 3.650938 47 1 0 -2.273626 6.494582 3.601255 48 1 0 -1.346449 7.412669 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893037 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622068 4.241500 4.795982 0.000000 5 N 5.414154 3.858399 5.491499 2.827683 0.000000 6 N 5.917568 5.159566 6.045905 3.047687 1.349144 7 N 7.604060 5.269162 5.338194 4.416126 2.190412 8 N 2.553796 5.229277 7.394589 2.727141 4.351248 9 N 9.344871 12.619550 13.023937 8.918963 10.073594 10 C 7.198121 5.800826 5.913699 3.990298 2.080796 11 C 6.559115 3.966584 5.036756 3.752902 1.344753 12 C 4.052504 3.005825 5.794340 2.422951 1.442408 13 C 4.016694 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985708 5.900301 2.441639 3.831593 15 C 3.744788 3.803044 5.648894 2.946742 5.025110 16 C 1.735309 4.200128 7.172804 2.922510 4.250360 17 C 1.714952 6.302192 9.520447 4.940418 5.874497 18 C 2.541750 6.310327 8.754660 4.026181 5.293008 19 C 8.184145 11.505255 12.134861 7.886121 9.076837 20 C 3.979980 7.583741 9.424505 4.683724 5.987618 21 C 4.700482 8.667664 10.763183 5.996323 6.959434 22 C 6.075093 9.888166 11.540063 6.874742 7.861844 23 C 6.759628 10.151787 11.112557 6.676679 7.915310 24 C 6.290320 9.249853 9.821581 5.529563 7.076155 25 C 4.973021 7.936080 8.907318 4.400376 6.065000 26 C 5.254784 2.375997 3.627857 2.357634 2.958371 27 C 6.423554 3.626454 2.351176 2.647217 3.572775 28 C 7.602478 4.082178 1.346350 4.033658 4.571972 29 C 7.848389 3.620348 2.355913 4.946492 5.046131 30 C 6.926494 2.346925 3.614112 4.796912 4.628850 31 C 5.593854 1.355670 4.073099 3.684500 3.622594 32 H 7.992781 6.875035 6.525175 4.707904 3.122795 33 H 6.729567 3.346560 4.852740 4.245486 2.133539 34 H 4.077373 4.769266 5.746957 0.978828 3.236095 35 H 2.858917 2.265078 6.244356 3.361191 4.105575 36 H 2.451071 7.214328 10.600178 6.001779 6.792889 37 H 4.426912 8.677568 11.295259 6.500027 7.202561 38 H 6.776694 10.749527 12.580625 7.893539 8.701435 39 H 7.115675 9.692851 9.658467 5.725134 7.416391 40 H 4.911198 7.321480 7.915214 3.567385 5.592495 41 H 6.561698 4.514862 2.593015 2.248477 3.694296 42 H 8.887209 4.508560 2.599714 5.991348 6.008819 43 H 7.368385 2.559783 4.514116 5.766954 5.365675 44 H 4.108979 2.313023 6.127860 3.364892 2.072418 45 H 3.472625 3.844571 6.735674 2.717858 2.046436 46 H 4.221849 4.646650 5.538263 2.603947 5.144010 47 H 3.518536 4.379379 6.626884 3.933198 5.938421 48 H 4.646037 3.475291 4.927536 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080873 11.158358 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846228 0.000000 11 C 2.203407 1.322025 5.621225 11.238204 2.086595 12 C 2.430437 3.594993 3.343563 9.958879 3.466709 13 C 3.268522 4.342277 2.936265 9.932651 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704372 6.833216 3.156388 10.327394 6.707126 16 C 4.710062 6.397471 1.304278 8.879969 5.967624 17 C 5.995474 8.000926 2.305009 7.760191 7.315944 18 C 5.206126 7.320023 1.376169 6.856137 6.510266 19 C 8.151360 10.288400 6.471241 1.163345 9.003642 20 C 5.573473 7.803259 2.454857 5.389480 6.795782 21 C 6.460436 8.717491 3.724409 4.831533 7.646240 22 C 7.173272 9.427684 4.867731 3.509034 8.248499 23 C 7.104924 9.308353 5.075075 2.592286 8.078860 24 C 6.306453 8.455335 4.238822 3.509326 7.274693 25 C 5.490343 7.664061 2.858257 4.832229 6.592912 26 C 3.957638 4.230534 4.394417 11.253337 4.541656 27 C 4.286506 4.257669 5.157166 11.402657 4.592824 28 C 5.350747 4.781415 6.512090 12.711648 5.403037 29 C 6.051401 5.254591 7.186046 13.809898 6.095254 30 C 5.823482 5.228211 6.663107 13.695452 6.055988 31 C 4.846493 4.735948 5.331370 12.482961 5.329602 32 H 2.100616 2.150656 6.333933 9.546149 1.081663 33 H 3.230938 2.150396 6.103615 12.181207 3.146720 34 H 3.242442 4.990801 1.872158 8.084275 4.356827 35 H 5.084437 6.085373 3.317765 10.924915 6.119031 36 H 6.859367 8.892612 3.348997 7.722078 8.169192 37 H 6.822583 9.040819 4.065995 5.637479 8.038269 38 H 7.993623 10.234029 5.828130 3.490046 9.040025 39 H 6.579094 8.604979 4.881073 3.490969 7.419539 40 H 5.108907 7.160908 2.511428 5.648299 6.178946 41 H 4.072644 4.328643 4.902457 10.587075 4.387732 42 H 6.988584 5.960181 8.262368 14.807791 6.902753 43 H 6.628583 5.918265 7.425753 14.614155 6.840127 44 H 3.262605 3.967650 4.052725 10.891570 4.125042 45 H 2.527134 4.201039 2.745382 9.134484 3.762448 46 H 5.590979 6.852750 2.959204 9.580340 6.575514 47 H 6.617593 7.836829 3.472905 10.541613 7.684862 48 H 6.029062 6.810068 4.157571 11.271065 6.880228 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741765 2.544942 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953143 2.505738 1.501882 2.481033 17 C 7.162613 4.732623 4.781335 3.914692 4.691860 18 C 6.619169 4.331640 4.226599 3.661971 4.345315 19 C 10.280019 8.883218 8.850712 8.889018 9.228095 20 C 7.320523 5.299247 5.225587 4.916120 5.463737 21 C 8.294835 6.323229 6.462145 6.129667 6.763791 22 C 9.166002 7.399236 7.522840 7.323899 7.872013 23 C 9.168625 7.597672 7.555121 7.514638 7.902953 24 C 8.297140 6.772462 6.532915 6.569593 6.831167 25 C 7.330948 5.582332 5.284272 5.209799 5.523563 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557224 3.558732 2.529371 3.631770 3.688144 28 C 4.185279 4.691551 3.804255 4.784201 4.697722 29 C 4.494315 5.048777 4.347008 5.135726 5.138224 30 C 4.200979 4.366717 3.844401 4.425720 4.666319 31 C 3.552315 3.092131 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552471 33 H 1.080664 2.847656 3.526294 4.801459 5.821268 34 H 4.363946 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745129 2.170149 1.093048 2.158218 36 H 8.081004 5.685932 5.840161 4.953271 5.697671 37 H 8.534436 6.468486 6.753693 6.299224 7.052522 38 H 9.997464 8.253916 8.482766 8.257870 8.857808 39 H 8.553749 7.242084 6.880412 7.045113 7.164649 40 H 6.797403 5.117036 4.578728 4.582204 4.736069 41 H 3.863147 3.802523 2.722929 3.875165 3.838189 42 H 5.318335 6.093921 5.431328 6.189490 6.109568 43 H 4.864529 5.049449 4.694522 5.099555 5.379721 44 H 2.728047 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988104 4.210845 2.772347 2.166489 1.092396 47 H 6.772892 4.711548 3.507581 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202178 6.705161 27 C 4.868797 7.214355 6.516002 10.419263 7.308580 28 C 6.129116 8.515602 7.875303 11.751340 8.693168 29 C 6.577126 8.977050 8.524011 12.809454 9.495017 30 C 5.864772 8.201854 7.933826 12.641745 9.044877 31 C 4.513987 6.830122 6.574572 11.406490 7.713098 32 H 6.758212 7.926022 7.030313 8.799313 7.104440 33 H 5.676932 7.564195 7.156228 11.192508 8.008397 34 H 2.412849 4.131837 3.108618 7.020928 3.706619 35 H 2.121046 4.272423 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766928 4.026868 2.681371 4.593339 2.152986 41 H 4.889230 7.110347 6.236387 9.647091 6.839883 42 H 7.644922 10.048569 9.603979 13.824590 10.567639 43 H 6.510055 8.765636 8.639024 13.542158 9.826067 44 H 3.359464 5.080253 4.953296 9.799769 6.063465 45 H 2.558975 3.872423 3.486081 8.044665 4.415515 46 H 2.756285 4.797808 4.168874 8.518049 5.050300 47 H 2.702953 4.532689 4.421025 9.433054 5.596886 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999723 8.949290 7.849503 6.649627 27 C 8.627092 9.520719 9.268770 8.057572 6.989292 28 C 10.013390 10.905028 10.627662 9.395683 8.354493 29 C 10.780257 11.773030 11.622378 10.444188 9.319610 30 C 10.267465 11.363593 11.376931 10.291419 9.073727 31 C 8.911886 10.034658 10.110802 9.076645 7.824019 32 H 7.864010 8.295895 8.019387 7.269288 6.781699 33 H 9.012502 9.970227 10.029818 9.139163 8.090580 34 H 5.029991 5.920674 5.768063 4.661260 3.470916 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278853 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951748 8.568083 7.305821 6.341263 42 H 11.858827 12.839142 12.658990 11.460992 10.359965 43 H 11.003273 12.152279 12.248430 11.207975 9.956716 44 H 7.009049 8.164355 8.484999 7.726744 6.498021 45 H 5.334287 6.431838 6.740006 6.042414 4.861743 46 H 6.414794 7.393735 7.255771 6.089326 4.861998 47 H 6.811158 7.960482 8.092413 7.110147 5.798327 48 H 7.818127 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188460 6.973884 7.048305 33 H 3.029078 3.507940 3.875432 3.858528 3.417129 34 H 3.192599 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062269 4.101934 36 H 7.271826 8.290022 9.587002 10.019009 9.199510 37 H 8.272395 9.073490 10.446866 11.099648 10.461898 38 H 9.975343 10.539763 11.925058 12.764335 12.310601 39 H 8.075386 8.097062 9.379255 10.520248 10.510305 40 H 5.840377 6.067551 7.410604 8.422284 8.265231 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907719 4.960107 4.030724 45 H 3.453170 4.465141 5.683977 6.108593 5.413743 46 H 3.330045 3.685512 4.786136 5.491305 5.257800 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984714 4.935544 0.000000 35 H 2.822148 7.099984 4.714202 3.478506 0.000000 36 H 7.829292 8.731051 8.488447 5.171718 5.219331 37 H 9.082438 8.324455 9.186756 5.558884 6.815408 38 H 10.966879 9.044771 10.806497 6.942940 8.936762 39 H 9.374383 7.322385 9.420306 4.961569 8.060689 40 H 7.073825 6.434500 7.515111 2.703124 5.604240 41 H 3.371245 5.057994 4.092957 3.176182 4.531397 42 H 3.392061 7.731092 4.620591 6.934212 6.071461 43 H 2.137768 7.852802 3.940822 6.552823 4.572771 44 H 2.797188 5.163289 2.684554 3.641788 2.565135 45 H 4.096346 4.613387 3.793157 2.552760 3.055519 46 H 4.260150 7.309915 6.158292 2.615799 3.063792 47 H 4.433395 8.529695 6.745951 3.862675 2.517371 48 H 3.079701 7.765098 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732158 9.991807 7.243491 5.377651 42 H 11.087141 12.184172 13.834928 11.494824 9.443017 43 H 9.714826 11.114498 13.068579 11.478640 9.188309 44 H 5.966182 7.011667 8.965334 8.253339 6.074625 45 H 4.771198 5.428212 7.243909 6.627300 4.575064 46 H 5.814041 6.860935 8.424834 6.308794 3.967869 47 H 5.432706 7.011885 8.900534 7.515450 5.117091 48 H 6.732086 8.111672 9.907497 8.018165 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956713 4.509638 0.000000 45 H 4.539717 7.164218 6.067574 1.773178 0.000000 46 H 3.523854 6.455230 6.092837 4.758842 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844834 48 H 3.563051 5.188490 4.586297 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715903791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171844882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2932 2772. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1394 610. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000231 -0.000003025 -0.000001888 2 9 -0.000000363 -0.000001650 -0.000000953 3 9 0.000002240 0.000002625 0.000001214 4 8 0.000000655 0.000000767 0.000000313 5 7 -0.000002165 0.000001382 0.000000927 6 7 -0.000001911 0.000001066 0.000001148 7 7 -0.000003111 0.000002462 0.000001982 8 7 0.000000279 -0.000000802 -0.000000606 9 7 0.000000078 0.000001977 0.000001182 10 6 -0.000002749 0.000002147 0.000002156 11 6 -0.000002301 0.000000627 0.000000817 12 6 -0.000001526 -0.000000512 0.000000013 13 6 0.000000253 -0.000000034 -0.000000238 14 6 0.000000764 -0.000001290 -0.000000886 15 6 0.000002303 -0.000001042 -0.000001050 16 6 0.000000372 -0.000001749 -0.000001150 17 6 -0.000000376 -0.000002462 -0.000001661 18 6 0.000000102 -0.000001529 -0.000000836 19 6 0.000000228 0.000001321 0.000000962 20 6 0.000000023 -0.000000657 -0.000000383 21 6 -0.000000714 -0.000001042 -0.000000710 22 6 -0.000000544 -0.000000429 -0.000000160 23 6 -0.000000093 0.000000760 0.000000460 24 6 0.000000744 0.000001093 0.000000480 25 6 0.000000766 0.000000387 0.000000149 26 6 0.000000456 0.000000241 0.000000022 27 6 0.000001290 0.000001266 0.000000503 28 6 0.000001252 0.000001594 0.000000972 29 6 0.000001195 0.000000894 0.000000254 30 6 0.000000528 -0.000000229 -0.000000226 31 6 -0.000000040 -0.000000500 -0.000000232 32 1 -0.000002956 0.000003094 0.000002505 33 1 -0.000002231 0.000000692 0.000000935 34 1 0.000000599 0.000000357 0.000000340 35 1 0.000000329 -0.000001935 -0.000001345 36 1 -0.000000649 -0.000003154 -0.000001843 37 1 -0.000001302 -0.000001878 -0.000000963 38 1 -0.000001228 -0.000000690 -0.000000218 39 1 0.000001373 0.000001901 0.000000990 40 1 0.000001316 0.000000688 0.000000209 41 1 0.000001427 0.000001869 0.000000898 42 1 0.000001354 0.000001160 0.000000505 43 1 0.000000134 -0.000000800 -0.000000543 44 1 -0.000001877 -0.000001018 -0.000000389 45 1 -0.000001711 -0.000000585 -0.000000042 46 1 0.000002705 -0.000000433 -0.000000777 47 1 0.000002713 -0.000001962 -0.000001743 48 1 0.000002600 -0.000000961 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 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 0.000000282 RMS 0.000000061 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= 4.09D-11 DEPred=-1.05D-11 R=-3.91D+00 Trust test=-3.91D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00305 0.00337 0.00452 0.00694 Eigenvalues --- 0.00872 0.00981 0.01438 0.01544 0.01648 Eigenvalues --- 0.01806 0.01893 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02149 0.02168 0.02177 0.02183 Eigenvalues --- 0.02196 0.02203 0.02213 0.02217 0.02225 Eigenvalues --- 0.02232 0.02241 0.02244 0.02284 0.02394 Eigenvalues --- 0.02480 0.02517 0.02696 0.03215 0.04653 Eigenvalues --- 0.04746 0.04898 0.05183 0.05438 0.05546 Eigenvalues --- 0.05636 0.05968 0.06067 0.06721 0.07155 Eigenvalues --- 0.07242 0.08457 0.08494 0.09369 0.12538 Eigenvalues --- 0.14764 0.15661 0.15799 0.15914 0.15992 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16015 0.16078 0.16201 0.16772 0.18381 Eigenvalues --- 0.19172 0.20451 0.21069 0.22027 0.22114 Eigenvalues --- 0.22522 0.22944 0.23349 0.23599 0.23937 Eigenvalues --- 0.24192 0.24719 0.24958 0.24977 0.25030 Eigenvalues --- 0.25174 0.25357 0.25705 0.25836 0.26913 Eigenvalues --- 0.27042 0.28540 0.29571 0.30103 0.30448 Eigenvalues --- 0.31541 0.33386 0.34418 0.34484 0.34546 Eigenvalues --- 0.34591 0.34745 0.34852 0.34951 0.35291 Eigenvalues --- 0.35360 0.35391 0.35408 0.35434 0.35455 Eigenvalues --- 0.35658 0.35904 0.35935 0.36510 0.36978 Eigenvalues --- 0.40670 0.41214 0.41955 0.42130 0.42311 Eigenvalues --- 0.42902 0.43734 0.45368 0.46265 0.46394 Eigenvalues --- 0.46705 0.46965 0.47142 0.47282 0.47506 Eigenvalues --- 0.47856 0.48138 0.49361 0.50723 0.52355 Eigenvalues --- 0.52832 0.54013 0.54328 0.55955 0.59515 Eigenvalues --- 0.64086 0.67251 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.17501632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34770270D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.00000 3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.450001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984132 6.706139 2 9 0 -2.014573 10.796676 2.824240 3 9 0 2.463409 9.476739 0.054002 4 8 0 1.049186 8.394200 4.507038 5 7 0 1.083136 11.159727 5.095709 6 7 0 2.108407 10.875179 5.925193 7 7 0 2.701503 12.489249 4.454490 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815038 4.264638 11.912758 10 6 0 3.051152 11.699304 5.502508 11 6 0 1.454738 12.114437 4.224616 12 6 0 -0.144500 10.404036 5.144509 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321921 4.372470 15 6 0 -1.376572 7.099658 3.447252 16 6 0 -1.519659 7.874142 5.799958 17 6 0 -2.201429 7.296650 8.061837 18 6 0 -0.888154 7.035744 7.764558 19 6 0 3.016165 4.736816 11.211174 20 6 0 0.111804 6.450758 8.664154 21 6 0 -0.089840 6.417466 10.052387 22 6 0 0.857301 5.853094 10.892013 23 6 0 2.034604 5.316319 10.349438 24 6 0 2.251952 5.351327 8.964668 25 6 0 1.295237 5.915005 8.134223 26 6 0 0.062675 9.644584 2.768712 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350290 9.800758 0.738572 29 6 0 0.393814 10.599937 0.128339 30 6 0 -0.749694 10.926431 0.851603 31 6 0 -0.894277 10.448268 2.144984 32 1 0 4.024241 11.735317 5.973462 33 1 0 0.793858 12.501161 3.462044 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242557 8.956603 4.125284 36 1 0 -2.739557 7.104309 8.979500 37 1 0 -0.985692 6.852007 10.484581 38 1 0 0.697516 5.832675 11.965098 39 1 0 3.163968 4.934998 8.549191 40 1 0 1.454678 5.937267 7.061542 41 1 0 1.972483 8.706367 2.480779 42 1 0 0.542976 10.955984 -0.885298 43 1 0 -1.530233 11.547965 0.425602 44 1 0 -0.974823 11.057148 4.873912 45 1 0 -0.276665 10.078841 6.177619 46 1 0 -0.498251 6.482898 3.650941 47 1 0 -2.273618 6.494575 3.601253 48 1 0 -1.346438 7.412662 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241499 4.795983 0.000000 5 N 5.414145 3.858391 5.491486 2.827690 0.000000 6 N 5.917571 5.159557 6.045870 3.047682 1.349144 7 N 7.604050 5.269146 5.338184 4.416146 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351258 9 N 9.344871 12.619550 13.023939 8.918963 10.073614 10 C 7.198121 5.800813 5.913667 3.990306 2.080796 11 C 6.559099 3.966569 5.036755 3.752919 1.344753 12 C 4.052492 3.005826 5.794337 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744795 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250363 17 C 1.714952 6.302184 9.520448 4.940416 5.874492 18 C 2.541750 6.310322 8.754662 4.026179 5.293012 19 C 8.184144 11.505255 12.134863 7.886121 9.076855 20 C 3.979980 7.583737 9.424507 4.683723 5.987627 21 C 4.700483 8.667652 10.763175 5.996312 6.959423 22 C 6.075093 9.888156 11.540056 6.874733 7.861839 23 C 6.759627 10.151786 11.112560 6.676679 7.915326 24 C 6.290319 9.249860 9.821594 5.529574 7.076192 25 C 4.973019 7.936086 8.907332 4.400389 6.065036 26 C 5.254781 2.375997 3.627857 2.357634 2.958364 27 C 6.423553 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033659 4.571960 29 C 7.848387 3.620348 2.355913 4.946493 5.046117 30 C 6.926490 2.346925 3.614112 4.796913 4.628837 31 C 5.593848 1.355670 4.073099 3.684500 3.622584 32 H 7.992786 6.875021 6.525134 4.707909 3.122795 33 H 6.729544 3.346543 4.852761 4.245508 2.133539 34 H 4.077372 4.769266 5.746959 0.978828 3.236106 35 H 2.858916 2.265073 6.244358 3.361191 4.105572 36 H 2.451072 7.214319 10.600180 6.001775 6.792881 37 H 4.426913 8.677548 11.295243 6.500009 7.202531 38 H 6.776695 10.749512 12.580612 7.893525 8.701419 39 H 7.115673 9.692864 9.658490 5.725153 7.416445 40 H 4.911195 7.321495 7.915240 3.567413 5.592552 41 H 6.561700 4.514862 2.593015 2.248478 3.694290 42 H 8.887208 4.508560 2.599714 5.991349 6.008804 43 H 7.368378 2.559783 4.514116 5.766954 5.365662 44 H 4.108956 2.313024 6.127860 3.364892 2.072417 45 H 3.472618 3.844576 6.735669 2.717856 2.046437 46 H 4.221856 4.646649 5.538275 2.603946 5.144013 47 H 3.518548 4.379375 6.626894 3.933198 5.938422 48 H 4.646043 3.475289 4.927545 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428084 6.389145 0.000000 9 N 9.080902 11.158403 7.616915 0.000000 10 C 1.321595 1.358164 5.708381 9.846273 0.000000 11 C 2.203408 1.322025 5.621236 11.238233 2.086595 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268516 4.342281 2.936266 9.932652 4.233657 14 C 4.599199 5.839067 2.466996 10.019265 5.690945 15 C 5.704368 6.833221 3.156385 10.327388 6.707127 16 C 4.710071 6.397477 1.304278 8.879969 5.967634 17 C 5.995482 8.000924 2.305009 7.760191 7.315951 18 C 5.206140 7.320034 1.376169 6.856137 6.510283 19 C 8.151388 10.288441 6.471241 1.163345 9.003685 20 C 5.573493 7.803280 2.454857 5.389480 6.795808 21 C 6.460435 8.717488 3.724406 4.831534 7.646244 22 C 7.173277 9.427691 4.867728 3.509034 8.248511 23 C 7.104950 9.308389 5.075075 2.592286 8.078899 24 C 6.306501 8.455397 4.238823 3.509326 7.274757 25 C 5.490390 7.664118 2.858259 4.832229 6.592972 26 C 3.957620 4.230530 4.394417 11.253338 4.541642 27 C 4.286478 4.257666 5.157168 11.402658 4.592804 28 C 5.350715 4.781402 6.512093 12.711650 5.403008 29 C 6.051371 5.254570 7.186048 13.809899 6.095223 30 C 5.823459 5.228188 6.663107 13.695453 6.055962 31 C 4.846476 4.735932 5.331369 12.482961 5.329584 32 H 2.100616 2.150657 6.333957 9.546206 1.081664 33 H 3.230938 2.150396 6.103622 12.181232 3.146720 34 H 3.242447 4.990824 1.872160 8.084274 4.356843 35 H 5.084436 6.085368 3.317765 10.924915 6.119029 36 H 6.859373 8.892606 3.348997 7.722076 8.169196 37 H 6.822564 9.040792 4.065990 5.637480 8.038250 38 H 7.993617 10.234020 5.828127 3.490046 9.040022 39 H 6.579158 8.605066 4.881076 3.490968 7.419625 40 H 5.108974 7.160989 2.511433 5.648299 6.179028 41 H 4.072617 4.328649 4.902461 10.587077 4.387716 42 H 6.988553 5.960157 8.262370 14.807793 6.902719 43 H 6.628562 5.918238 7.425752 14.614155 6.840100 44 H 3.262608 3.967645 4.052720 10.891571 4.125042 45 H 2.527141 4.201039 2.745384 9.134485 3.762452 46 H 5.590976 6.852764 2.959200 9.580332 6.575519 47 H 6.617592 7.836834 3.472902 10.541607 7.684865 48 H 6.029053 6.810070 4.157568 11.271059 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732612 4.781331 3.914692 4.691865 18 C 6.619173 4.331635 4.226597 3.661970 4.345316 19 C 10.280046 8.883221 8.850713 8.889017 9.228090 20 C 7.320534 5.299245 5.225586 4.916119 5.463735 21 C 8.294824 6.323211 6.462134 6.129663 6.763792 22 C 9.165999 7.399222 7.522831 7.323896 7.872013 23 C 9.168648 7.597674 7.555121 7.514636 7.902949 24 C 8.297186 6.772478 6.532924 6.569594 6.831159 25 C 7.330991 5.582350 5.284283 5.209801 5.523556 26 C 3.187110 2.502819 1.520209 2.534755 3.001415 27 C 3.557226 3.558729 2.529371 3.631773 3.688151 28 C 4.185275 4.691548 3.804255 4.784204 4.697729 29 C 4.494303 5.048774 4.347008 5.135728 5.138230 30 C 4.200964 4.366715 3.844401 4.425720 4.666322 31 C 3.552303 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157566 6.595698 7.552472 33 H 1.080664 2.847655 3.526302 4.801458 5.821273 34 H 4.363964 2.663328 1.921355 2.472349 3.049195 35 H 4.863309 2.745128 2.170150 1.093048 2.158217 36 H 8.080991 5.685919 5.840156 4.953272 5.697677 37 H 8.534403 6.468453 6.753673 6.299217 7.052526 38 H 9.997448 8.253894 8.482752 8.257866 8.857810 39 H 8.553815 7.242113 6.880429 7.045116 7.164638 40 H 6.797468 5.117070 4.578750 4.582208 4.736056 41 H 3.863156 3.802520 2.722929 3.875169 3.838196 42 H 5.318321 6.093918 5.431328 6.189492 6.109574 43 H 4.864509 5.049447 4.694522 5.099555 5.379722 44 H 2.728042 1.090511 2.193497 2.811291 4.225930 45 H 3.309929 1.091117 2.181710 2.753120 4.188106 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202179 6.705160 27 C 4.868799 7.214355 6.516003 10.419264 7.308581 28 C 6.129118 8.515602 7.875303 11.751342 8.693169 29 C 6.577127 8.977048 8.524010 12.809455 9.495017 30 C 5.864771 8.201849 7.933824 12.641746 9.044876 31 C 4.513985 6.830116 6.574569 11.406491 7.713096 32 H 6.758225 7.926035 7.030336 8.799367 7.104473 33 H 5.676928 7.564178 7.156226 11.192530 8.008403 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236389 9.647093 6.839885 42 H 7.644923 10.048567 9.603979 13.824592 10.567639 43 H 6.510053 8.765631 8.639021 13.542158 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063457 45 H 2.558976 3.872413 3.486077 8.044665 4.415512 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596886 48 H 3.435156 5.726857 5.396925 10.189360 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949290 7.849513 6.649637 27 C 8.627083 9.520711 9.268772 8.057584 6.989305 28 C 10.013381 10.905020 10.627663 9.395695 8.354505 29 C 10.780247 11.773021 11.622379 10.444199 9.319621 30 C 10.267454 11.363584 11.376931 10.291428 9.073736 31 C 8.911874 10.034648 10.110802 9.076654 7.824028 32 H 7.864021 8.295915 8.019437 7.269364 6.781768 33 H 9.012485 9.970219 10.029836 9.139204 8.090618 34 H 5.029981 5.920666 5.768062 4.661269 3.470928 35 H 6.797938 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174442 8.951741 8.568085 7.305834 6.341277 42 H 11.858817 12.839133 12.658991 11.461003 10.359977 43 H 11.003261 12.152270 12.248429 11.207984 9.956725 44 H 7.009026 8.164337 8.484996 7.726756 6.498033 45 H 5.334266 6.431822 6.740004 6.042428 4.861759 46 H 6.414795 7.393734 7.255765 6.089315 4.861987 47 H 6.811165 7.960487 8.092409 7.110135 5.798314 48 H 7.818127 8.910502 8.888987 7.764519 6.488352 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507775 5.412826 6.188425 6.973847 7.048275 33 H 3.029088 3.507960 3.875448 3.858533 3.417123 34 H 3.192600 3.612337 4.998951 5.878804 5.632112 35 H 2.761829 4.048045 5.009088 5.062269 4.101933 36 H 7.271822 8.290021 9.587001 10.019007 9.199505 37 H 8.272376 9.073472 10.446848 11.099630 10.461879 38 H 9.975329 10.539749 11.925044 12.764321 12.310586 39 H 8.075404 8.097082 9.379276 10.520268 10.510323 40 H 5.840399 6.067576 7.410628 8.422306 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960108 4.030725 45 H 3.453170 4.465138 5.683973 6.108591 5.413743 46 H 3.330048 3.685520 4.786146 5.491313 5.257804 47 H 4.009232 4.748977 5.679656 6.002527 5.433624 48 H 2.665101 3.207613 3.966970 4.283601 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428309 4.984729 4.935563 0.000000 35 H 2.822146 7.099984 4.714191 3.478507 0.000000 36 H 7.829286 8.731063 8.488425 5.171715 5.219331 37 H 9.082418 8.324443 9.186717 5.558868 6.815402 38 H 10.966865 9.044776 10.806476 6.942928 8.936758 39 H 9.374399 7.322485 9.420367 4.961585 8.060694 40 H 7.073843 6.434590 7.515170 2.703150 5.604245 41 H 3.371245 5.057972 4.092982 3.176184 4.531400 42 H 3.392061 7.731050 4.620595 6.934214 6.071461 43 H 2.137768 7.852772 3.940807 6.552824 4.572768 44 H 2.797190 5.163290 2.684544 3.641788 2.565128 45 H 4.096348 4.613392 3.793152 2.552760 3.055525 46 H 4.260152 7.309920 6.158305 2.615796 3.063792 47 H 4.433395 8.529700 6.745952 3.862674 2.517371 48 H 3.079702 7.765092 5.621466 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185554 8.732142 9.991794 7.243513 5.377679 42 H 11.087139 12.184154 13.834914 11.494844 9.443039 43 H 9.714820 11.114478 13.068564 11.478657 9.188326 44 H 5.966161 7.011629 8.965308 8.253362 6.074651 45 H 4.771186 5.428176 7.243884 6.627325 4.575096 46 H 5.814047 6.860938 8.424835 6.308779 3.967852 47 H 5.432718 7.011899 8.900543 7.515432 5.117069 48 H 6.732092 8.111673 9.907496 8.018155 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956714 4.509639 0.000000 45 H 4.539712 7.164216 6.067575 1.773178 0.000000 46 H 3.523864 6.455239 6.092840 4.758838 4.400456 47 H 4.916997 6.925785 6.014494 4.911579 4.844838 48 H 3.563057 5.188497 4.586300 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717098132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173038864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1394 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3336 928. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000275 -0.000002993 -0.000001846 2 9 -0.000000479 -0.000001563 -0.000000946 3 9 0.000002156 0.000002620 0.000001272 4 8 0.000000659 0.000000729 0.000000327 5 7 -0.000001943 0.000000363 0.000000614 6 7 -0.000002404 0.000001824 0.000001518 7 7 -0.000002528 0.000001946 0.000001616 8 7 0.000000340 -0.000000869 -0.000000698 9 7 0.000000060 0.000001993 0.000001167 10 6 -0.000002728 0.000002231 0.000001992 11 6 -0.000002628 0.000001442 0.000001596 12 6 -0.000001336 -0.000000409 -0.000000073 13 6 -0.000000006 -0.000000122 -0.000000127 14 6 0.000000757 -0.000001310 -0.000000992 15 6 0.000002292 -0.000001117 -0.000001132 16 6 0.000000546 -0.000001691 -0.000001050 17 6 -0.000000377 -0.000002585 -0.000001559 18 6 0.000000078 -0.000001347 -0.000000911 19 6 0.000000344 0.000001244 0.000001085 20 6 0.000000009 -0.000000685 -0.000000470 21 6 -0.000000715 -0.000001072 -0.000000592 22 6 -0.000000819 -0.000000345 -0.000000084 23 6 0.000000018 0.000000724 0.000000347 24 6 0.000000810 0.000001114 0.000000408 25 6 0.000000716 0.000000444 0.000000115 26 6 0.000000509 0.000000117 0.000000046 27 6 0.000001165 0.000001248 0.000000637 28 6 0.000001414 0.000001617 0.000000769 29 6 0.000001139 0.000000874 0.000000334 30 6 0.000000449 -0.000000211 -0.000000186 31 6 0.000000137 -0.000000532 -0.000000369 32 1 -0.000002988 0.000003054 0.000002473 33 1 -0.000002306 0.000000746 0.000000828 34 1 0.000000557 0.000000439 0.000000179 35 1 0.000000354 -0.000002000 -0.000001319 36 1 -0.000000722 -0.000003156 -0.000001887 37 1 -0.000001293 -0.000001931 -0.000000958 38 1 -0.000001236 -0.000000722 -0.000000191 39 1 0.000001408 0.000001930 0.000000984 40 1 0.000001348 0.000000717 0.000000221 41 1 0.000001465 0.000001839 0.000000915 42 1 0.000001364 0.000001155 0.000000491 43 1 0.000000161 -0.000000805 -0.000000542 44 1 -0.000001824 -0.000001000 -0.000000299 45 1 -0.000001684 -0.000000629 -0.000000126 46 1 0.000002711 -0.000000428 -0.000000764 47 1 0.000002726 -0.000001930 -0.000001725 48 1 0.000002598 -0.000000957 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000057 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= 1.68D-11 DEPred=-1.45D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00208 0.00290 0.00319 0.00423 0.00769 Eigenvalues --- 0.00858 0.00978 0.01405 0.01551 0.01650 Eigenvalues --- 0.01806 0.01892 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02169 0.02180 0.02182 Eigenvalues --- 0.02196 0.02203 0.02213 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02245 0.02289 0.02435 Eigenvalues --- 0.02477 0.02534 0.02747 0.03255 0.04654 Eigenvalues --- 0.04766 0.04891 0.05192 0.05470 0.05550 Eigenvalues --- 0.05636 0.05956 0.06063 0.06746 0.07170 Eigenvalues --- 0.07321 0.08465 0.08498 0.09389 0.12593 Eigenvalues --- 0.15034 0.15653 0.15796 0.15927 0.15994 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16016 0.16090 0.16211 0.16812 0.18425 Eigenvalues --- 0.19260 0.20421 0.21118 0.22028 0.22121 Eigenvalues --- 0.22518 0.22936 0.23361 0.23591 0.23950 Eigenvalues --- 0.24202 0.24725 0.24956 0.24983 0.25031 Eigenvalues --- 0.25197 0.25346 0.25751 0.25839 0.26959 Eigenvalues --- 0.27176 0.28449 0.29598 0.30111 0.30473 Eigenvalues --- 0.31661 0.33390 0.34419 0.34476 0.34547 Eigenvalues --- 0.34591 0.34739 0.34860 0.34964 0.35291 Eigenvalues --- 0.35360 0.35389 0.35407 0.35437 0.35455 Eigenvalues --- 0.35659 0.35905 0.35941 0.36511 0.37011 Eigenvalues --- 0.41023 0.41225 0.41947 0.42199 0.42304 Eigenvalues --- 0.42947 0.43788 0.45370 0.46141 0.46392 Eigenvalues --- 0.46677 0.46941 0.47140 0.47321 0.47573 Eigenvalues --- 0.47867 0.48203 0.49392 0.50828 0.52347 Eigenvalues --- 0.52813 0.53976 0.54343 0.55929 0.59500 Eigenvalues --- 0.64288 0.67317 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.78922496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08349271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 -0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 -0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01007 0.00000 0.00000 0.00001 0.00001 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05382 0.00000 0.00000 0.00001 0.00001 -3.05381 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00003 -0.00003 -1.55483 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58890 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53999 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47927 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66019 D19 -2.70907 0.00000 0.00000 -0.00003 -0.00003 -2.70910 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00670 -0.00000 0.00000 -0.00001 -0.00001 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13972 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.285735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995482 7.984119 6.706135 2 9 0 -2.014573 10.796693 2.824244 3 9 0 2.463380 9.476710 0.053980 4 8 0 1.049182 8.394207 4.507033 5 7 0 1.083150 11.159719 5.095717 6 7 0 2.108395 10.875174 5.925233 7 7 0 2.701552 12.489201 4.454506 8 7 0 -0.529407 7.361519 6.476529 9 7 0 3.815050 4.264667 11.912762 10 6 0 3.051164 11.699274 5.502550 11 6 0 1.454784 12.114408 4.224616 12 6 0 -0.144497 10.404045 5.144506 13 6 0 -0.084157 9.167642 4.204674 14 6 0 -1.387675 8.321930 4.372471 15 6 0 -1.376582 7.099668 3.447251 16 6 0 -1.519661 7.874149 5.799958 17 6 0 -2.201434 7.296634 8.061831 18 6 0 -0.888155 7.035745 7.764555 19 6 0 3.016175 4.736839 11.211176 20 6 0 0.111805 6.450764 8.664152 21 6 0 -0.089861 6.417427 10.052381 22 6 0 0.857282 5.853060 10.892008 23 6 0 2.034612 5.316336 10.349439 24 6 0 2.251982 5.351389 8.964673 25 6 0 1.295263 5.915060 8.134228 26 6 0 0.062667 9.644587 2.768707 27 6 0 1.203436 9.323679 2.033159 28 6 0 1.350269 9.800742 0.738557 29 6 0 0.393795 10.599927 0.128327 30 6 0 -0.749706 10.926433 0.851598 31 6 0 -0.894283 10.448276 2.144982 32 1 0 4.024243 11.735280 5.973524 33 1 0 0.793928 12.501126 3.462020 34 1 0 0.850295 7.942224 5.352172 35 1 0 -2.242562 8.956615 4.125288 36 1 0 -2.739566 7.104284 8.979490 37 1 0 -0.985735 6.851927 10.484573 38 1 0 0.697479 5.832607 11.965090 39 1 0 3.164018 4.935100 8.549200 40 1 0 1.454723 5.937355 7.061550 41 1 0 1.972465 8.706353 2.480764 42 1 0 0.542952 10.955967 -0.885312 43 1 0 -1.530243 11.547971 0.425599 44 1 0 -0.974811 11.057167 4.873905 45 1 0 -0.276673 10.078849 6.177614 46 1 0 -0.498261 6.482907 3.650936 47 1 0 -2.273628 6.494586 3.601256 48 1 0 -1.346453 7.412672 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893039 0.000000 3 F 8.733737 5.428516 0.000000 4 O 4.622069 4.241499 4.795983 0.000000 5 N 5.414159 3.858402 5.491509 2.827677 0.000000 6 N 5.917565 5.159569 6.045935 3.047691 1.349144 7 N 7.604064 5.269172 5.338208 4.416114 2.190411 8 N 2.553796 5.229276 7.394589 2.727141 4.351241 9 N 9.344872 12.619550 13.023944 8.918966 10.073585 10 C 7.198119 5.800833 5.913730 3.990295 2.080796 11 C 6.559123 3.966592 5.036757 3.752888 1.344753 12 C 4.052510 3.005823 5.794344 2.422950 1.442408 13 C 4.016696 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985709 5.900297 2.441639 3.831593 15 C 3.744785 3.803047 5.648887 2.946744 5.025110 16 C 1.735309 4.200128 7.172802 2.922510 4.250358 17 C 1.714952 6.302193 9.520446 4.940420 5.874499 18 C 2.541750 6.310327 8.754660 4.026182 5.293005 19 C 8.184145 11.505255 12.134867 7.886123 9.076828 20 C 3.979980 7.583740 9.424507 4.683725 5.987612 21 C 4.700482 8.667668 10.763191 5.996329 6.959440 22 C 6.075092 9.888169 11.540072 6.874748 7.861846 23 C 6.759628 10.151787 11.112562 6.676681 7.915301 24 C 6.290321 9.249849 9.821579 5.529559 7.076135 25 C 4.973022 7.936075 8.907315 4.400371 6.064980 26 C 5.254785 2.375997 3.627857 2.357635 2.958376 27 C 6.423553 3.626454 2.351176 2.647219 3.572782 28 C 7.602477 4.082178 1.346350 4.033660 4.571982 29 C 7.848388 3.620348 2.355913 4.946493 5.046141 30 C 6.926494 2.346925 3.614113 4.796913 4.628858 31 C 5.593855 1.355670 4.073099 3.684500 3.622600 32 H 7.992776 6.875043 6.525216 4.707904 3.122795 33 H 6.729581 3.346570 4.852721 4.245467 2.133539 34 H 4.077373 4.769265 5.746958 0.978827 3.236087 35 H 2.858917 2.265079 6.244352 3.361191 4.105576 36 H 2.451070 7.214329 10.600178 6.001781 6.792893 37 H 4.426911 8.677576 11.295271 6.500038 7.202577 38 H 6.776693 10.749532 12.580637 7.893548 8.701445 39 H 7.115676 9.692843 9.658462 5.725126 7.416363 40 H 4.911200 7.321472 7.915205 3.567372 5.592463 41 H 6.561698 4.514862 2.593015 2.248478 3.694302 42 H 8.887207 4.508560 2.599714 5.991350 6.008830 43 H 7.368384 2.559783 4.514116 5.766954 5.365684 44 H 4.108990 2.313020 6.127861 3.364892 2.072419 45 H 3.472629 3.844566 6.735678 2.717858 2.046435 46 H 4.221846 4.646652 5.538255 2.603948 5.144008 47 H 3.518529 4.379382 6.626876 3.933199 5.938420 48 H 4.646033 3.475294 4.927528 3.337752 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428059 6.389116 0.000000 9 N 9.080858 11.158334 7.616917 0.000000 10 C 1.321595 1.358164 5.708349 9.846204 0.000000 11 C 2.203407 1.322025 5.621217 11.238188 2.086595 12 C 2.430437 3.594993 3.343562 9.958879 3.466708 13 C 3.268528 4.342274 2.936265 9.932653 4.233660 14 C 4.599199 5.839063 2.466998 10.019268 5.690942 15 C 5.704376 6.833213 3.156390 10.327398 6.707128 16 C 4.710057 6.397467 1.304278 8.879970 5.967618 17 C 5.995467 8.000926 2.305009 7.760192 7.315937 18 C 5.206116 7.320014 1.376169 6.856138 6.510254 19 C 8.151345 10.288376 6.471242 1.163345 9.003618 20 C 5.573461 7.803245 2.454857 5.389481 6.795765 21 C 6.460434 8.717490 3.724410 4.831534 7.646235 22 C 7.173268 9.427679 4.867732 3.509034 8.248491 23 C 7.104909 9.308331 5.075076 2.592286 8.078837 24 C 6.306427 8.455299 4.238821 3.509327 7.274657 25 C 5.490316 7.664028 2.858256 4.832230 6.592878 26 C 3.957651 4.230539 4.394417 11.253340 4.541668 27 C 4.286528 4.257676 5.157165 11.402661 4.592845 28 C 5.350773 4.781429 6.512090 12.711654 5.403064 29 C 6.051423 5.254610 7.186045 13.809902 6.095281 30 C 5.823499 5.228228 6.663107 13.695454 6.056009 31 C 4.846505 4.735959 5.331369 12.482963 5.329616 32 H 2.100616 2.150657 6.333919 9.546118 1.081664 33 H 3.230938 2.150396 6.103609 12.181194 3.146720 34 H 3.242439 4.990787 1.872158 8.084277 4.356818 35 H 5.084437 6.085377 3.317765 10.924916 6.119033 36 H 6.859360 8.892613 3.348998 7.722079 8.169186 37 H 6.822591 9.040832 4.065997 5.637479 8.038276 38 H 7.993625 10.234033 5.828132 3.490046 9.040024 39 H 6.579060 8.604931 4.881072 3.490970 7.419492 40 H 5.108871 7.160862 2.511427 5.648299 6.178901 41 H 4.072668 4.328644 4.902457 10.587081 4.387751 42 H 6.988609 5.960203 8.262367 14.807796 6.902783 43 H 6.628598 5.918285 7.425753 14.614157 6.840147 44 H 3.262602 3.967653 4.052728 10.891571 4.125042 45 H 2.527129 4.201039 2.745379 9.134486 3.762445 46 H 5.590983 6.852743 2.959206 9.580345 6.575513 47 H 6.617594 7.836828 3.472906 10.541616 7.684862 48 H 6.029070 6.810069 4.157573 11.271070 6.880235 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324480 1.554225 0.000000 14 C 4.741764 2.544942 1.562864 0.000000 15 C 5.811071 3.913772 2.553540 1.532997 0.000000 16 C 5.413762 2.953145 2.505739 1.501882 2.481033 17 C 7.162618 4.732629 4.781338 3.914692 4.691857 18 C 6.619166 4.331643 4.226601 3.661971 4.345315 19 C 10.280004 8.883218 8.850714 8.889019 9.228099 20 C 7.320515 5.299248 5.225589 4.916120 5.463738 21 C 8.294840 6.323239 6.462151 6.129669 6.763790 22 C 9.166003 7.399244 7.522845 7.323901 7.872013 23 C 9.168612 7.597672 7.555122 7.514639 7.902956 24 C 8.297114 6.772453 6.532911 6.569592 6.831171 25 C 7.330922 5.582323 5.284267 5.209798 5.523568 26 C 3.187111 2.502821 1.520209 2.534753 3.001412 27 C 3.557221 3.558735 2.529371 3.631768 3.688140 28 C 4.185281 4.691555 3.804256 4.784198 4.697716 29 C 4.494322 5.048779 4.347008 5.135723 5.138219 30 C 4.200989 4.366718 3.844401 4.425718 4.666317 31 C 3.552322 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157572 6.595695 7.552474 33 H 1.080664 2.847657 3.526285 4.801457 5.821261 34 H 4.363932 2.663325 1.921354 2.472348 3.049198 35 H 4.863321 2.745129 2.170149 1.093048 2.158218 36 H 8.081011 5.685939 5.840163 4.953271 5.697667 37 H 8.534454 6.468504 6.753703 6.299227 7.052520 38 H 9.997473 8.253928 8.482775 8.257873 8.857807 39 H 8.553711 7.242070 6.880404 7.045112 7.164656 40 H 6.797365 5.117019 4.578717 4.582202 4.736076 41 H 3.863139 3.802526 2.722930 3.875162 3.838183 42 H 5.318344 6.093924 5.431328 6.189487 6.109562 43 H 4.864541 5.049449 4.694522 5.099555 5.379720 44 H 2.728052 1.090511 2.193499 2.811301 4.225939 45 H 3.309932 1.091117 2.181709 2.753113 4.188102 46 H 5.988096 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711548 3.507581 2.172296 1.092947 48 H 5.768985 4.233603 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716935 3.032168 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451212 2.424726 25 C 4.148571 3.760436 2.481916 3.717170 1.402986 26 C 3.850545 6.217411 5.715647 10.202180 6.705162 27 C 4.868795 7.214356 6.516003 10.419267 7.308582 28 C 6.129114 8.515603 7.875304 11.751345 8.693170 29 C 6.577125 8.977050 8.524011 12.809458 9.495019 30 C 5.864771 8.201854 7.933826 12.641748 9.044878 31 C 4.513986 6.830123 6.574573 11.406492 7.713099 32 H 6.758204 7.926011 7.030297 8.799282 7.104418 33 H 5.676932 7.564204 7.156228 11.192495 8.008393 34 H 2.412849 4.131839 3.108619 7.020930 3.706621 35 H 2.121046 4.272423 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942252 37 H 4.824482 2.746883 2.727968 4.584411 2.163205 38 H 6.862394 5.077647 4.648254 2.673096 3.409006 39 H 6.175208 5.882385 4.631251 2.673440 3.409759 40 H 3.766928 4.026871 2.681372 4.593339 2.152986 41 H 4.889229 7.110348 6.236388 9.647096 6.839885 42 H 7.644921 10.048569 9.603979 13.824594 10.567640 43 H 6.510055 8.765637 8.639024 13.542160 9.826067 44 H 3.359469 5.080263 4.953302 9.799771 6.063469 45 H 2.558973 3.872428 3.486083 8.044666 4.415517 46 H 2.756285 4.797806 4.168874 8.518054 5.050302 47 H 2.702952 4.532683 4.421023 9.433057 5.596885 48 H 3.435156 5.726850 5.396925 10.189369 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403054 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968045 8.999729 8.949292 7.849500 6.649622 27 C 8.627100 9.520726 9.268774 8.057570 6.989289 28 C 10.013397 10.905036 10.627666 9.395681 8.354490 29 C 10.780263 11.773037 11.622381 10.444186 9.319606 30 C 10.267471 11.363598 11.376933 10.291416 9.073723 31 C 8.911891 10.034663 10.110803 9.076642 7.824015 32 H 7.863999 8.295881 8.019358 7.269247 6.781661 33 H 9.012510 9.970232 10.029808 9.139139 8.090558 34 H 5.029997 5.920680 5.768065 4.661257 3.470911 35 H 6.797944 8.064093 8.383669 7.524508 6.151330 36 H 2.940035 4.261526 5.278853 5.290408 4.290521 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159812 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174458 8.951757 8.568088 7.305819 6.341260 42 H 11.858834 12.839149 12.658993 11.460990 10.359962 43 H 11.003278 12.152284 12.248431 11.207972 9.956712 44 H 7.009061 8.164365 8.485000 7.726738 6.498015 45 H 5.334298 6.431847 6.740006 6.042406 4.861734 46 H 6.414794 7.393736 7.255775 6.089332 4.862004 47 H 6.811153 7.960479 8.092414 7.110153 5.798333 48 H 7.818127 8.910505 8.888995 7.764532 6.488363 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827352 2.431606 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507807 5.412878 6.188494 6.973916 7.048330 33 H 3.029066 3.507921 3.875415 3.858520 3.417129 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761828 4.048041 5.009084 5.062266 4.101932 36 H 7.271827 8.290023 9.587002 10.019009 9.199510 37 H 8.272405 9.073501 10.446878 11.099659 10.461908 38 H 9.975352 10.539773 11.925069 12.764345 12.310610 39 H 8.075379 8.097055 9.379249 10.520242 10.510299 40 H 5.840368 6.067541 7.410595 8.422275 8.265223 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150175 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977384 4.907720 4.960107 4.030722 45 H 3.453170 4.465144 5.683980 6.108594 5.413743 46 H 3.330043 3.685507 4.786130 5.491301 5.257798 47 H 4.009229 4.748965 5.679643 6.002516 5.433620 48 H 2.665098 3.207602 3.966956 4.283590 3.886033 31 32 33 34 35 31 C 0.000000 32 H 6.364434 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428308 4.984706 4.935528 0.000000 35 H 2.822148 7.099986 4.714208 3.478505 0.000000 36 H 7.829293 8.731040 8.488460 5.171720 5.219331 37 H 9.082448 8.324456 9.186778 5.558893 6.815411 38 H 10.966887 9.044764 10.806509 6.942948 8.936764 39 H 9.374376 7.322331 9.420270 4.961562 8.060688 40 H 7.073816 6.434451 7.515075 2.703111 5.604238 41 H 3.371245 5.058020 4.092935 3.176183 4.531395 42 H 3.392061 7.731129 4.620584 6.934213 6.071458 43 H 2.137768 7.852825 3.940828 6.552823 4.572769 44 H 2.797187 5.163288 2.684563 3.641788 2.565139 45 H 4.096345 4.613382 3.793160 2.552759 3.055515 46 H 4.260150 7.309916 6.158279 2.615800 3.063792 47 H 4.433395 8.529696 6.745948 3.862675 2.517371 48 H 3.079701 7.765106 5.621453 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726970 2.462550 0.000000 39 H 6.304190 4.963904 4.307857 0.000000 40 H 4.757339 4.302251 4.962770 2.477763 0.000000 41 H 8.185554 8.732170 9.991819 7.243484 5.377640 42 H 11.087141 12.184183 13.834938 11.494818 9.443008 43 H 9.714826 11.114507 13.068587 11.478634 9.188301 44 H 5.966193 7.011687 8.965349 8.253327 6.074611 45 H 4.771203 5.428231 7.243923 6.627287 4.575046 46 H 5.814038 6.860932 8.424834 6.308802 3.967879 47 H 5.432699 7.011876 8.900528 7.515460 5.117103 48 H 6.732083 8.111671 9.907497 8.018171 5.634708 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956713 4.509636 0.000000 45 H 4.539721 7.164220 6.067572 1.773178 0.000000 46 H 3.523848 6.455226 6.092836 4.758845 4.400455 47 H 4.916984 6.925774 6.014493 4.911589 4.844831 48 H 3.563045 5.188484 4.586297 4.420286 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327116 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8714250296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8170191603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000027 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1630 133. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000202 -0.000003078 -0.000001836 2 9 -0.000000337 -0.000001649 -0.000001030 3 9 0.000002332 0.000002614 0.000001153 4 8 0.000000685 0.000000781 0.000000077 5 7 -0.000002469 0.000001628 0.000000934 6 7 -0.000001634 0.000000977 0.000001102 7 7 -0.000003110 0.000002492 0.000002119 8 7 0.000000181 -0.000000780 -0.000000714 9 7 0.000000015 0.000002020 0.000001122 10 6 -0.000002713 0.000002158 0.000002151 11 6 -0.000002218 0.000000447 0.000000790 12 6 -0.000001600 -0.000000693 -0.000000036 13 6 0.000000302 0.000000102 -0.000000309 14 6 0.000000736 -0.000001358 -0.000000831 15 6 0.000002336 -0.000000914 -0.000000927 16 6 0.000000446 -0.000001809 -0.000001224 17 6 -0.000000529 -0.000002390 -0.000001749 18 6 0.000000132 -0.000001536 -0.000000713 19 6 0.000000243 0.000001311 0.000000962 20 6 0.000000060 -0.000000678 -0.000000292 21 6 -0.000000739 -0.000001010 -0.000000826 22 6 -0.000000310 -0.000000540 -0.000000229 23 6 -0.000000214 0.000000810 0.000000514 24 6 0.000000732 0.000001085 0.000000582 25 6 0.000000758 0.000000375 0.000000172 26 6 0.000000461 0.000000218 0.000000115 27 6 0.000001383 0.000001257 0.000000454 28 6 0.000001053 0.000001615 0.000001158 29 6 0.000001257 0.000000898 0.000000198 30 6 0.000000608 -0.000000248 -0.000000266 31 6 -0.000000172 -0.000000458 -0.000000158 32 1 -0.000002983 0.000003117 0.000002476 33 1 -0.000002264 0.000000716 0.000000931 34 1 0.000000636 0.000000248 0.000000493 35 1 0.000000305 -0.000001921 -0.000001343 36 1 -0.000000590 -0.000003163 -0.000001834 37 1 -0.000001303 -0.000001858 -0.000000956 38 1 -0.000001220 -0.000000679 -0.000000227 39 1 0.000001351 0.000001893 0.000001006 40 1 0.000001301 0.000000691 0.000000170 41 1 0.000001430 0.000001859 0.000000905 42 1 0.000001337 0.000001159 0.000000534 43 1 0.000000119 -0.000000802 -0.000000543 44 1 -0.000001882 -0.000000983 -0.000000453 45 1 -0.000001705 -0.000000524 0.000000026 46 1 0.000002702 -0.000000441 -0.000000782 47 1 0.000002694 -0.000001999 -0.000001758 48 1 0.000002602 -0.000000960 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000096 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= -5.46D-12 DEPred=-2.29D-11 R= 2.39D-01 Trust test= 2.39D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00302 0.00335 0.00445 0.00682 Eigenvalues --- 0.00872 0.00977 0.01451 0.01543 0.01649 Eigenvalues --- 0.01806 0.01893 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02151 0.02169 0.02178 0.02182 Eigenvalues --- 0.02196 0.02204 0.02213 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02244 0.02286 0.02418 Eigenvalues --- 0.02482 0.02529 0.02907 0.03269 0.04658 Eigenvalues --- 0.04768 0.04902 0.05189 0.05438 0.05541 Eigenvalues --- 0.05636 0.05958 0.06065 0.06708 0.07197 Eigenvalues --- 0.07240 0.08444 0.08504 0.09360 0.12526 Eigenvalues --- 0.14591 0.15683 0.15774 0.15915 0.15989 Eigenvalues --- 0.15998 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16016 0.16088 0.16198 0.16778 0.18409 Eigenvalues --- 0.19168 0.20449 0.21080 0.22024 0.22088 Eigenvalues --- 0.22522 0.22938 0.23358 0.23601 0.23946 Eigenvalues --- 0.24194 0.24721 0.24962 0.24978 0.25029 Eigenvalues --- 0.25178 0.25372 0.25764 0.25843 0.27022 Eigenvalues --- 0.27033 0.28465 0.29584 0.30119 0.30450 Eigenvalues --- 0.31539 0.33417 0.34409 0.34474 0.34532 Eigenvalues --- 0.34591 0.34750 0.34862 0.34950 0.35289 Eigenvalues --- 0.35360 0.35390 0.35410 0.35434 0.35457 Eigenvalues --- 0.35659 0.35906 0.35940 0.36523 0.37023 Eigenvalues --- 0.40666 0.41255 0.41994 0.42164 0.42312 Eigenvalues --- 0.42912 0.43705 0.45370 0.46186 0.46379 Eigenvalues --- 0.46680 0.46945 0.47118 0.47263 0.47535 Eigenvalues --- 0.47868 0.48120 0.49374 0.50756 0.52359 Eigenvalues --- 0.52727 0.54015 0.54336 0.55930 0.59481 Eigenvalues --- 0.64004 0.67266 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.58359303D-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= 2.35560159D-03 Quartic linear search produced a step of -0.38625. Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 -0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 -0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 -0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 -0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 -0.00000 0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 -0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 -0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 -0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 -0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 -0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 0.00000 2.64970 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 -0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 -0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 -0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 0.00000 2.11237 A5 2.25113 -0.00000 -0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 -0.00000 0.00000 -0.00000 1.78640 A7 1.78448 0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 -0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 0.00000 1.94257 A16 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 0.00000 1.86635 A18 1.93473 -0.00000 -0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 -0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 -0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 -0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 -0.00000 0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 -0.00000 0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 -0.00000 0.00000 0.00000 1.92828 A36 1.89765 -0.00000 -0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 -0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 -0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.897631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995483 7.984117 6.706134 2 9 0 -2.014577 10.796686 2.824241 3 9 0 2.463389 9.476724 0.053987 4 8 0 1.049180 8.394202 4.507031 5 7 0 1.083146 11.159715 5.095720 6 7 0 2.108394 10.875165 5.925231 7 7 0 2.701548 12.489199 4.454513 8 7 0 -0.529409 7.361514 6.476526 9 7 0 3.815054 4.264673 11.912760 10 6 0 3.051162 11.699267 5.502552 11 6 0 1.454781 12.114404 4.224620 12 6 0 -0.144501 10.404040 5.144505 13 6 0 -0.084158 9.167638 4.204673 14 6 0 -1.387677 8.321927 4.372469 15 6 0 -1.376585 7.099666 3.447248 16 6 0 -1.519663 7.874145 5.799956 17 6 0 -2.201433 7.296637 8.061831 18 6 0 -0.888155 7.035744 7.764554 19 6 0 3.016177 4.736844 11.211175 20 6 0 0.111806 6.450765 8.664151 21 6 0 -0.089853 6.417441 10.052381 22 6 0 0.857291 5.853076 10.892009 23 6 0 2.034613 5.316340 10.349438 24 6 0 2.251977 5.351378 8.964670 25 6 0 1.295258 5.915050 8.134225 26 6 0 0.062667 9.644586 2.768707 27 6 0 1.203439 9.323683 2.033162 28 6 0 1.350274 9.800750 0.738561 29 6 0 0.393800 10.599934 0.128331 30 6 0 -0.749703 10.926435 0.851599 31 6 0 -0.894284 10.448274 2.144982 32 1 0 4.024241 11.735272 5.973526 33 1 0 0.793924 12.501127 3.462027 34 1 0 0.850296 7.942220 5.352170 35 1 0 -2.242563 8.956612 4.125287 36 1 0 -2.739563 7.104290 8.979492 37 1 0 -0.985722 6.851951 10.484573 38 1 0 0.697493 5.832633 11.965091 39 1 0 3.164008 4.935080 8.549197 40 1 0 1.454712 5.937334 7.061546 41 1 0 1.972469 8.706359 2.480767 42 1 0 0.542960 10.955978 -0.885306 43 1 0 -1.530241 11.547972 0.425600 44 1 0 -0.974813 11.057162 4.873901 45 1 0 -0.276680 10.078845 6.177614 46 1 0 -0.498263 6.482904 3.650932 47 1 0 -2.273631 6.494583 3.601252 48 1 0 -1.346455 7.412671 2.400348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893037 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622069 4.241500 4.795982 0.000000 5 N 5.414154 3.858406 5.491502 2.827679 0.000000 6 N 5.917560 5.159572 6.045921 3.047687 1.349144 7 N 7.604059 5.269176 5.338198 4.416116 2.190411 8 N 2.553796 5.229275 7.394590 2.727141 4.351239 9 N 9.344872 12.619547 13.023939 8.918962 10.073577 10 C 7.198115 5.800837 5.913716 3.990294 2.080797 11 C 6.559118 3.966596 5.036748 3.752889 1.344753 12 C 4.052506 3.005825 5.794340 2.422951 1.442408 13 C 4.016695 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900301 2.441640 3.831593 15 C 3.744786 3.803042 5.648896 2.946744 5.025110 16 C 1.735309 4.200127 7.172804 2.922510 4.250357 17 C 1.714951 6.302191 9.520447 4.940419 5.874491 18 C 2.541750 6.310325 8.754660 4.026181 5.292999 19 C 8.184145 11.505252 12.134862 7.886120 9.076820 20 C 3.979980 7.583738 9.424505 4.683724 5.987605 21 C 4.700482 8.667662 10.763185 5.996323 6.959424 22 C 6.075092 9.888163 11.540065 6.874742 7.861831 23 C 6.759628 10.151784 11.112559 6.676678 7.915293 24 C 6.290320 9.249850 9.821581 5.529561 7.076137 25 C 4.973021 7.936077 8.907318 4.400374 6.064983 26 C 5.254785 2.375997 3.627857 2.357634 2.958375 27 C 6.423554 3.626454 2.351176 2.647218 3.572778 28 C 7.602478 4.082177 1.346350 4.033658 4.571977 29 C 7.848390 3.620348 2.355913 4.946493 5.046138 30 C 6.926495 2.346925 3.614112 4.796912 4.628857 31 C 5.593855 1.355670 4.073099 3.684500 3.622600 32 H 7.992771 6.875046 6.525201 4.707902 3.122795 33 H 6.729577 3.346575 4.852717 4.245470 2.133539 34 H 4.077374 4.769266 5.746958 0.978828 3.236087 35 H 2.858917 2.265077 6.244356 3.361191 4.105575 36 H 2.451071 7.214327 10.600179 6.001779 6.792883 37 H 4.426911 8.677567 11.295262 6.500029 7.202554 38 H 6.776694 10.749525 12.580627 7.893540 8.701424 39 H 7.115675 9.692847 9.658467 5.725131 7.416371 40 H 4.911199 7.321477 7.915213 3.567381 5.592476 41 H 6.561699 4.514862 2.593015 2.248477 3.694297 42 H 8.887210 4.508560 2.599714 5.991349 6.008826 43 H 7.368385 2.559783 4.514116 5.766954 5.365683 44 H 4.108988 2.313020 6.127854 3.364892 2.072418 45 H 3.472622 3.844566 6.735676 2.717862 2.046436 46 H 4.221848 4.646648 5.538263 2.603948 5.144008 47 H 3.518533 4.379378 6.626885 3.933200 5.938420 48 H 4.646034 3.475288 4.927539 3.337752 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428054 6.389114 0.000000 9 N 9.080847 11.158324 7.616916 0.000000 10 C 1.321595 1.358164 5.708346 9.846192 0.000000 11 C 2.203407 1.322025 5.621215 11.238179 2.086596 12 C 2.430437 3.594993 3.343560 9.958874 3.466709 13 C 3.268524 4.342275 2.936265 9.932650 4.233659 14 C 4.599197 5.839063 2.466997 10.019267 5.690941 15 C 5.704373 6.833214 3.156391 10.327400 6.707126 16 C 4.710054 6.397466 1.304278 8.879970 5.967617 17 C 5.995459 8.000917 2.305009 7.760192 7.315929 18 C 5.206108 7.320008 1.376169 6.856138 6.510247 19 C 8.151334 10.288367 6.471242 1.163345 9.003607 20 C 5.573451 7.803237 2.454857 5.389481 6.795756 21 C 6.460415 8.717471 3.724409 4.831534 7.646215 22 C 7.173250 9.427660 4.867731 3.509034 8.248470 23 C 7.104899 9.308322 5.075075 2.592286 8.078826 24 C 6.306427 8.455302 4.238822 3.509326 7.274658 25 C 5.490318 7.664032 2.858257 4.832229 6.592881 26 C 3.957647 4.230539 4.394416 11.253336 4.541666 27 C 4.286519 4.257671 5.157166 11.402657 4.592837 28 C 5.350762 4.781422 6.512091 12.711648 5.403054 29 C 6.051416 5.254605 7.186046 13.809898 6.095273 30 C 5.823495 5.228227 6.663107 13.695450 6.056006 31 C 4.846503 4.735960 5.331369 12.482959 5.329616 32 H 2.100616 2.150657 6.333916 9.546105 1.081664 33 H 3.230938 2.150396 6.103608 12.181186 3.146720 34 H 3.242434 4.990787 1.872159 8.084274 4.356815 35 H 5.084434 6.085376 3.317765 10.924914 6.119031 36 H 6.859351 8.892602 3.348997 7.722078 8.169175 37 H 6.822566 9.040806 4.065995 5.637479 8.038249 38 H 7.993602 10.234007 5.828130 3.490046 9.039997 39 H 6.579067 8.604942 4.881073 3.490969 7.419502 40 H 5.108883 7.160877 2.511428 5.648299 6.178915 41 H 4.072656 4.328639 4.902457 10.587076 4.387741 42 H 6.988601 5.960196 8.262368 14.807791 6.902774 43 H 6.628596 5.918284 7.425753 14.614153 6.840145 44 H 3.262604 3.967650 4.052728 10.891569 4.125042 45 H 2.527133 4.201039 2.745379 9.134483 3.762447 46 H 5.590979 6.852745 2.959208 9.580348 6.575512 47 H 6.617591 7.836829 3.472907 10.541619 7.684861 48 H 6.029067 6.810071 4.157573 11.271072 6.880234 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324479 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811070 3.913771 2.553540 1.532996 0.000000 16 C 5.413760 2.953143 2.505739 1.501882 2.481033 17 C 7.162610 4.732622 4.781335 3.914692 4.691860 18 C 6.619160 4.331639 4.226599 3.661971 4.345317 19 C 10.279995 8.883213 8.850711 8.889019 9.228101 20 C 7.320508 5.299244 5.225586 4.916120 5.463740 21 C 8.294823 6.323228 6.462145 6.129667 6.763793 22 C 9.165986 7.399233 7.522839 7.323899 7.872017 23 C 9.168603 7.597668 7.555120 7.514638 7.902958 24 C 8.297115 6.772455 6.532912 6.569593 6.831173 25 C 7.330925 5.582326 5.284269 5.209799 5.523569 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557216 3.558731 2.529371 3.631771 3.688145 28 C 4.185274 4.691551 3.804255 4.784201 4.697723 29 C 4.494317 5.048776 4.347008 5.135726 5.138224 30 C 4.200987 4.366716 3.844401 4.425720 4.666319 31 C 3.552322 3.092130 2.557080 3.118732 3.625146 32 H 3.131220 4.453971 5.157570 6.595694 7.552473 33 H 1.080664 2.847656 3.526286 4.801458 5.821263 34 H 4.363932 2.663325 1.921355 2.472350 3.049200 35 H 4.863320 2.745127 2.170149 1.093048 2.158218 36 H 8.081001 5.685932 5.840161 4.953271 5.697671 37 H 8.534430 6.468487 6.753694 6.299224 7.052524 38 H 9.997451 8.253914 8.482766 8.257871 8.857811 39 H 8.553720 7.242077 6.880409 7.045114 7.164656 40 H 6.797378 5.117029 4.578724 4.582204 4.736075 41 H 3.863133 3.802523 2.722929 3.875165 3.838190 42 H 5.318338 6.093920 5.431328 6.189490 6.109568 43 H 4.864541 5.049448 4.694522 5.099555 5.379720 44 H 2.728050 1.090511 2.193498 2.811300 4.225936 45 H 3.309931 1.091117 2.181710 2.753112 4.188102 46 H 5.988096 4.210845 2.772347 2.166489 1.092396 47 H 6.772889 4.711547 3.507582 2.172297 1.092948 48 H 5.768985 4.233601 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202177 6.705160 27 C 4.868797 7.214355 6.516003 10.419263 7.308580 28 C 6.129116 8.515603 7.875303 11.751341 8.693169 29 C 6.577127 8.977050 8.524011 12.809454 9.495017 30 C 5.864772 8.201853 7.933826 12.641744 9.044876 31 C 4.513987 6.830121 6.574571 11.406489 7.713097 32 H 6.758202 7.926003 7.030290 8.799270 7.104409 33 H 5.676932 7.564197 7.156223 11.192488 8.008387 34 H 2.412851 4.131838 3.108618 7.020927 3.706619 35 H 2.121046 4.272422 4.332253 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766929 4.026869 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236387 9.647092 6.839884 42 H 7.644923 10.048569 9.603979 13.824590 10.567638 43 H 6.510055 8.765636 8.639023 13.542157 9.826065 44 H 3.359470 5.080260 4.953301 9.799769 6.063467 45 H 2.558971 3.872419 3.486079 8.044664 4.415513 46 H 2.756286 4.797810 4.168877 8.518057 5.050306 47 H 2.702953 4.532688 4.421027 9.433061 5.596890 48 H 3.435156 5.726853 5.396927 10.189372 6.502847 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999723 8.949289 7.849501 6.649625 27 C 8.627093 9.520720 9.268770 8.057571 6.989291 28 C 10.013391 10.905029 10.627662 9.395682 8.354492 29 C 10.780257 11.773030 11.622378 10.444187 9.319609 30 C 10.267464 11.363592 11.376930 10.291417 9.073725 31 C 8.911885 10.034656 10.110800 9.076643 7.824017 32 H 7.863979 8.295859 8.019347 7.269248 6.781664 33 H 9.012495 9.970216 10.029801 9.139141 8.090561 34 H 5.029992 5.920674 5.768062 4.661258 3.470913 35 H 6.797941 8.064090 8.383667 7.524509 6.151330 36 H 2.940037 4.261527 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174452 8.951750 8.568084 7.305821 6.341263 42 H 11.858827 12.839142 12.658990 11.460991 10.359965 43 H 11.003272 12.152278 12.248428 11.207973 9.956714 44 H 7.009053 8.164357 8.484998 7.726742 6.498020 45 H 5.334286 6.431837 6.740004 6.042411 4.861739 46 H 6.414799 7.393741 7.255779 6.089334 4.862005 47 H 6.811160 7.960485 8.092418 7.110154 5.798333 48 H 7.818130 8.910507 8.888997 7.764533 6.488364 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507804 5.412870 6.188484 6.973908 7.048326 33 H 3.029068 3.507920 3.875413 3.858518 3.417129 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271825 8.290023 9.587002 10.019009 9.199509 37 H 8.272396 9.073492 10.446868 11.099649 10.461898 38 H 9.975343 10.539764 11.925059 12.764336 12.310601 39 H 8.075384 8.097060 9.379254 10.520247 10.510304 40 H 5.840375 6.067549 7.410603 8.422283 8.265230 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739267 3.977378 4.907712 4.960101 4.030717 45 H 3.453170 4.465143 5.683978 6.108592 5.413741 46 H 3.330044 3.685512 4.786136 5.491305 5.257799 47 H 4.009231 4.748972 5.679650 6.002522 5.433623 48 H 2.665100 3.207609 3.966964 4.283596 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364433 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984703 4.935530 0.000000 35 H 2.822148 7.099984 4.714207 3.478507 0.000000 36 H 7.829292 8.731029 8.488450 5.171718 5.219331 37 H 9.082438 8.324428 9.186756 5.558886 6.815407 38 H 10.966879 9.044736 10.806489 6.942940 8.936761 39 H 9.374380 7.322342 9.420279 4.961566 8.060689 40 H 7.073823 6.434466 7.515088 2.703119 5.604240 41 H 3.371245 5.058009 4.092933 3.176183 4.531398 42 H 3.392061 7.731119 4.620582 6.934213 6.071462 43 H 2.137768 7.852824 3.940829 6.552824 4.572771 44 H 2.797183 5.163289 2.684558 3.641790 2.565137 45 H 4.096344 4.613385 3.793159 2.552763 3.055511 46 H 4.260149 7.309915 6.158281 2.615803 3.063792 47 H 4.433395 8.529695 6.745950 3.862678 2.517372 48 H 3.079700 7.765105 5.621455 3.717444 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732161 9.991809 7.243490 5.377649 42 H 11.087141 12.184173 13.834929 11.494823 9.443016 43 H 9.714825 11.114498 13.068578 11.478638 9.188307 44 H 5.966189 7.011673 8.965338 8.253335 6.074621 45 H 4.771194 5.428212 7.243909 6.627296 4.575059 46 H 5.814043 6.860938 8.424840 6.308803 3.967878 47 H 5.432706 7.011885 8.900536 7.515459 5.117099 48 H 6.732086 8.111673 9.907500 8.018172 5.634708 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465405 5.956706 4.509632 0.000000 45 H 4.539721 7.164217 6.067570 1.773178 0.000000 46 H 3.523855 6.455230 6.092836 4.758843 4.400455 47 H 4.916991 6.925781 6.014493 4.911588 4.844830 48 H 3.563054 5.188491 4.586296 4.420283 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737526 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8719126650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8175067702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.33D-15 for 1680. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2231 1236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1680. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3132 1476. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000181 -0.000002988 -0.000001846 2 9 -0.000000455 -0.000001579 -0.000000950 3 9 0.000002163 0.000002629 0.000001265 4 8 0.000000574 0.000000772 0.000000319 5 7 -0.000001979 0.000000676 0.000000776 6 7 -0.000002247 0.000001431 0.000001340 7 7 -0.000002740 0.000002161 0.000001808 8 7 0.000000430 -0.000000864 -0.000000640 9 7 0.000000144 0.000001942 0.000001251 10 6 -0.000002769 0.000002264 0.000001954 11 6 -0.000002477 0.000001206 0.000001308 12 6 -0.000001406 -0.000000381 0.000000019 13 6 0.000000211 -0.000000164 -0.000000095 14 6 0.000000736 -0.000001306 -0.000000963 15 6 0.000002298 -0.000001085 -0.000001116 16 6 0.000000346 -0.000001663 -0.000001126 17 6 -0.000000443 -0.000002566 -0.000001601 18 6 0.000000039 -0.000001385 -0.000000890 19 6 -0.000000055 0.000001481 0.000000697 20 6 0.000000012 -0.000000686 -0.000000420 21 6 -0.000000686 -0.000001029 -0.000000540 22 6 -0.000000523 -0.000000479 -0.000000169 23 6 0.000000084 0.000000671 0.000000509 24 6 0.000000782 0.000001092 0.000000646 25 6 0.000000814 0.000000325 0.000000109 26 6 0.000000506 0.000000166 0.000000011 27 6 0.000001224 0.000001285 0.000000570 28 6 0.000001392 0.000001598 0.000000815 29 6 0.000001141 0.000000884 0.000000325 30 6 0.000000486 -0.000000206 -0.000000212 31 6 0.000000077 -0.000000557 -0.000000361 32 1 -0.000002999 0.000003057 0.000002484 33 1 -0.000002282 0.000000711 0.000000865 34 1 0.000000523 0.000000436 0.000000219 35 1 0.000000348 -0.000002005 -0.000001342 36 1 -0.000000689 -0.000003172 -0.000001866 37 1 -0.000001307 -0.000001892 -0.000000969 38 1 -0.000001254 -0.000000691 -0.000000243 39 1 0.000001354 0.000001934 0.000000974 40 1 0.000001325 0.000000716 0.000000199 41 1 0.000001445 0.000001851 0.000000917 42 1 0.000001364 0.000001156 0.000000492 43 1 0.000000148 -0.000000803 -0.000000538 44 1 -0.000001851 -0.000001074 -0.000000321 45 1 -0.000001677 -0.000000541 -0.000000075 46 1 0.000002720 -0.000000435 -0.000000762 47 1 0.000002731 -0.000001933 -0.000001738 48 1 0.000002604 -0.000000959 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003172 RMS 0.000001347 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 0.000000027 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= -5.09D-11 DEPred=-1.90D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00284 0.00314 0.00434 0.00730 Eigenvalues --- 0.00865 0.00970 0.01438 0.01547 0.01649 Eigenvalues --- 0.01806 0.01893 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02169 0.02180 0.02182 Eigenvalues --- 0.02196 0.02204 0.02213 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02245 0.02288 0.02423 Eigenvalues --- 0.02481 0.02535 0.02801 0.03291 0.04658 Eigenvalues --- 0.04764 0.04889 0.05193 0.05451 0.05551 Eigenvalues --- 0.05636 0.05949 0.06059 0.06742 0.07190 Eigenvalues --- 0.07296 0.08463 0.08495 0.09383 0.12627 Eigenvalues --- 0.15059 0.15682 0.15819 0.15927 0.15987 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16015 0.16089 0.16227 0.16860 0.18431 Eigenvalues --- 0.19193 0.20465 0.21119 0.22024 0.22146 Eigenvalues --- 0.22515 0.22937 0.23372 0.23606 0.23963 Eigenvalues --- 0.24197 0.24722 0.24959 0.24983 0.25037 Eigenvalues --- 0.25185 0.25372 0.25806 0.25859 0.26960 Eigenvalues --- 0.27109 0.28421 0.29616 0.30134 0.30461 Eigenvalues --- 0.31588 0.33406 0.34413 0.34468 0.34530 Eigenvalues --- 0.34596 0.34748 0.34872 0.34961 0.35292 Eigenvalues --- 0.35360 0.35392 0.35417 0.35437 0.35456 Eigenvalues --- 0.35659 0.35906 0.35941 0.36526 0.37050 Eigenvalues --- 0.40649 0.41283 0.42149 0.42194 0.42318 Eigenvalues --- 0.42915 0.43763 0.45370 0.46334 0.46434 Eigenvalues --- 0.46681 0.46963 0.47139 0.47321 0.47580 Eigenvalues --- 0.47874 0.48158 0.49463 0.50808 0.52349 Eigenvalues --- 0.52910 0.54033 0.54425 0.55922 0.59505 Eigenvalues --- 0.64102 0.67296 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.03041262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20477902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 -0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 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3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.840400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706139 2 9 0 -2.014574 10.796681 2.824240 3 9 0 2.463403 9.476729 0.053998 4 8 0 1.049183 8.394201 4.507037 5 7 0 1.083140 11.159726 5.095711 6 7 0 2.108405 10.875177 5.925202 7 7 0 2.701519 12.489232 4.454489 8 7 0 -0.529408 7.361511 6.476529 9 7 0 3.815044 4.264648 11.912758 10 6 0 3.051158 11.699292 5.502514 11 6 0 1.454751 12.114429 4.224615 12 6 0 -0.144499 10.404039 5.144508 13 6 0 -0.084155 9.167637 4.204677 14 6 0 -1.387674 8.321925 4.372472 15 6 0 -1.376577 7.099663 3.447252 16 6 0 -1.519661 7.874145 5.799959 17 6 0 -2.201432 7.296643 8.061836 18 6 0 -0.888155 7.035744 7.764558 19 6 0 3.016169 4.736824 11.211174 20 6 0 0.111804 6.450760 8.664154 21 6 0 -0.089849 6.417448 10.052386 22 6 0 0.857293 5.853078 10.892012 23 6 0 2.034607 5.316324 10.349438 24 6 0 2.251964 5.351352 8.964670 25 6 0 1.295247 5.915028 8.134226 26 6 0 0.062672 9.644584 2.768711 27 6 0 1.203448 9.323685 2.033169 28 6 0 1.350285 9.800752 0.738569 29 6 0 0.393811 10.599933 0.128336 30 6 0 -0.749696 10.926431 0.851601 31 6 0 -0.894279 10.448270 2.144983 32 1 0 4.024245 11.735301 5.973471 33 1 0 0.793877 12.501154 3.462038 34 1 0 0.850297 7.942217 5.352175 35 1 0 -2.242560 8.956609 4.125287 36 1 0 -2.739561 7.104299 8.979498 37 1 0 -0.985710 6.851971 10.484579 38 1 0 0.697501 5.832644 11.965095 39 1 0 3.163989 4.935040 8.549194 40 1 0 1.454696 5.937304 7.061546 41 1 0 1.972478 8.706362 2.480777 42 1 0 0.542972 10.955978 -0.885301 43 1 0 -1.530234 11.547966 0.425600 44 1 0 -0.974819 11.057154 4.873910 45 1 0 -0.276667 10.078845 6.177619 46 1 0 -0.498256 6.482903 3.650939 47 1 0 -2.273623 6.494580 3.601255 48 1 0 -1.346446 7.412667 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622067 4.241500 4.795981 0.000000 5 N 5.414152 3.858396 5.491491 2.827687 0.000000 6 N 5.917573 5.159562 6.045884 3.047684 1.349144 7 N 7.604057 5.269153 5.338183 4.416136 2.190411 8 N 2.553796 5.229277 7.394591 2.727142 4.351254 9 N 9.344871 12.619551 13.023936 8.918963 10.073605 10 C 7.198124 5.800819 5.913677 3.990301 2.080796 11 C 6.559108 3.966576 5.036754 3.752911 1.344753 12 C 4.052500 3.005827 5.794338 2.422952 1.442408 13 C 4.016693 2.878526 4.879931 1.405019 2.474861 14 C 2.853971 2.985707 5.900303 2.441639 3.831594 15 C 3.744791 3.803042 5.648900 2.946742 5.025111 16 C 1.735309 4.200127 7.172806 2.922510 4.250363 17 C 1.714951 6.302190 9.520448 4.940418 5.874497 18 C 2.541750 6.310326 8.754661 4.026181 5.293012 19 C 8.184145 11.505256 12.134860 7.886121 9.076847 20 C 3.979980 7.583740 9.424505 4.683724 5.987624 21 C 4.700482 8.667661 10.763180 5.996319 6.959434 22 C 6.075093 9.888164 11.540060 6.874739 7.861846 23 C 6.759627 10.151788 11.112557 6.676679 7.915319 24 C 6.290319 9.249856 9.821584 5.529567 7.076171 25 C 4.973020 7.936082 8.907322 4.400380 6.065016 26 C 5.254784 2.375997 3.627857 2.357634 2.958368 27 C 6.423554 3.626454 2.351176 2.647217 3.572770 28 C 7.602479 4.082177 1.346350 4.033658 4.571965 29 C 7.848390 3.620348 2.355913 4.946492 5.046123 30 C 6.926494 2.346925 3.614112 4.796912 4.628843 31 C 5.593853 1.355670 4.073099 3.684500 3.622589 32 H 7.992787 6.875027 6.525147 4.707905 3.122795 33 H 6.729557 3.346551 4.852752 4.245499 2.133539 34 H 4.077373 4.769267 5.746957 0.978828 3.236101 35 H 2.858917 2.265076 6.244358 3.361191 4.105573 36 H 2.451071 7.214326 10.600179 6.001778 6.792888 37 H 4.426912 8.677563 11.295254 6.500021 7.202554 38 H 6.776695 10.749523 12.580620 7.893534 8.701434 39 H 7.115674 9.692856 9.658474 5.725141 7.416413 40 H 4.911197 7.321485 7.915222 3.567394 5.592517 41 H 6.561700 4.514862 2.593015 2.248476 3.694292 42 H 8.887210 4.508559 2.599714 5.991348 6.008811 43 H 7.368383 2.559783 4.514116 5.766954 5.365669 44 H 4.108969 2.313025 6.127860 3.364892 2.072418 45 H 3.472624 3.844575 6.735670 2.717857 2.046436 46 H 4.221852 4.646648 5.538268 2.603946 5.144012 47 H 3.518541 4.379376 6.626890 3.933198 5.938422 48 H 4.646039 3.475288 4.927542 3.337749 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428078 6.389137 0.000000 9 N 9.080888 11.158382 7.616916 0.000000 10 C 1.321595 1.358164 5.708372 9.846252 0.000000 11 C 2.203407 1.322025 5.621231 11.238220 2.086595 12 C 2.430438 3.594993 3.343564 9.958881 3.466709 13 C 3.268519 4.342278 2.936266 9.932651 4.233656 14 C 4.599199 5.839064 2.466997 10.019265 5.690943 15 C 5.704370 6.833217 3.156387 10.327392 6.707125 16 C 4.710068 6.397475 1.304278 8.879969 5.967630 17 C 5.995482 8.000928 2.305009 7.760191 7.315951 18 C 5.206136 7.320031 1.376169 6.856137 6.510277 19 C 8.151375 10.288422 6.471241 1.163345 9.003665 20 C 5.573486 7.803272 2.454857 5.389480 6.795797 21 C 6.460442 8.717496 3.724408 4.831534 7.646249 22 C 7.173281 9.427694 4.867730 3.509034 8.248512 23 C 7.104939 9.308373 5.075075 2.592286 8.078882 24 C 6.306474 8.455363 4.238822 3.509326 7.274722 25 C 5.490363 7.664087 2.858258 4.832229 6.592939 26 C 3.957627 4.230530 4.394417 11.253337 4.541646 27 C 4.286489 4.257664 5.157167 11.402656 4.592809 28 C 5.350728 4.781404 6.512091 12.711647 5.403017 29 C 6.051383 5.254576 7.186047 13.809898 6.095234 30 C 5.823469 5.228196 6.663108 13.695452 6.055972 31 C 4.846484 4.735938 5.331370 12.482961 5.329591 32 H 2.100616 2.150656 6.333946 9.546180 1.081664 33 H 3.230938 2.150395 6.103619 12.181221 3.146719 34 H 3.242445 4.990813 1.872159 8.084274 4.356834 35 H 5.084436 6.085369 3.317765 10.924914 6.119029 36 H 6.859374 8.892612 3.348997 7.722077 8.169198 37 H 6.822584 9.040816 4.065994 5.637479 8.038271 38 H 7.993629 10.234034 5.828129 3.490046 9.040034 39 H 6.579120 8.605016 4.881074 3.490968 7.419575 40 H 5.108933 7.160941 2.511430 5.648299 6.178979 41 H 4.072627 4.328643 4.902458 10.587074 4.387719 42 H 6.988566 5.960164 8.262369 14.807791 6.902731 43 H 6.628572 5.918249 7.425753 14.614155 6.840111 44 H 3.262607 3.967647 4.052723 10.891570 4.125043 45 H 2.527138 4.201039 2.745384 9.134485 3.762450 46 H 5.590977 6.852755 2.959203 9.580337 6.575514 47 H 6.617593 7.836830 3.472903 10.541610 7.684863 48 H 6.029057 6.810067 4.157570 11.271063 6.880224 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324486 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811075 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953143 2.505739 1.501882 2.481033 17 C 7.162611 4.732619 4.781334 3.914692 4.691862 18 C 6.619173 4.331639 4.226599 3.661970 4.345316 19 C 10.280033 8.883219 8.850713 8.889017 9.228093 20 C 7.320530 5.299247 5.225587 4.916119 5.463736 21 C 8.294835 6.323224 6.462141 6.129666 6.763791 22 C 9.166005 7.399232 7.522837 7.323898 7.872013 23 C 9.168638 7.597674 7.555121 7.514637 7.902952 24 C 8.297161 6.772468 6.532918 6.569593 6.831164 25 C 7.330967 5.582338 5.284276 5.209799 5.523561 26 C 3.187111 2.502820 1.520209 2.534755 3.001413 27 C 3.557224 3.558730 2.529371 3.631772 3.688148 28 C 4.185276 4.691549 3.804255 4.784203 4.697726 29 C 4.494307 5.048776 4.347008 5.135728 5.138227 30 C 4.200970 4.366716 3.844401 4.425720 4.666320 31 C 3.552308 3.092132 2.557080 3.118732 3.625146 32 H 3.131220 4.453972 5.157565 6.595696 7.552470 33 H 1.080664 2.847655 3.526299 4.801458 5.821270 34 H 4.363956 2.663327 1.921355 2.472349 3.049196 35 H 4.863312 2.745128 2.170149 1.093048 2.158217 36 H 8.081000 5.685928 5.840159 4.953272 5.697673 37 H 8.534428 6.468476 6.753687 6.299222 7.052524 38 H 9.997463 8.253909 8.482762 8.257869 8.857809 39 H 8.553777 7.242094 6.880417 7.045114 7.164645 40 H 6.797430 5.117048 4.578735 4.582205 4.736064 41 H 3.863151 3.802521 2.722929 3.875167 3.838193 42 H 5.318326 6.093920 5.431328 6.189491 6.109571 43 H 4.864518 5.049449 4.694522 5.099555 5.379721 44 H 2.728044 1.090511 2.193498 2.811293 4.225932 45 H 3.309929 1.091117 2.181710 2.753118 4.188106 46 H 5.988107 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850546 6.217408 5.715646 10.202178 6.705161 27 C 4.868798 7.214355 6.516003 10.419262 7.308580 28 C 6.129117 8.515603 7.875303 11.751340 8.693169 29 C 6.577128 8.977050 8.524011 12.809454 9.495018 30 C 5.864772 8.201853 7.933826 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758219 7.926033 7.030328 8.799343 7.104460 33 H 5.676931 7.564188 7.156229 11.192520 8.008402 34 H 2.412850 4.131837 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409758 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647091 6.839883 42 H 7.644924 10.048569 9.603979 13.824590 10.567639 43 H 6.510055 8.765635 8.639023 13.542158 9.826066 44 H 3.359460 5.080245 4.953291 9.799769 6.063462 45 H 2.558977 3.872421 3.486081 8.044665 4.415515 46 H 2.756285 4.797811 4.168874 8.518047 5.050300 47 H 2.702954 4.532692 4.421026 9.433052 5.596886 48 H 3.435156 5.726855 5.396926 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968035 8.999720 8.949290 7.849506 6.649630 27 C 8.627089 9.520716 9.268770 8.057575 6.989296 28 C 10.013386 10.905025 10.627662 9.395686 8.354497 29 C 10.780254 11.773027 11.622378 10.444192 9.319613 30 C 10.267462 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824023 32 H 7.864024 8.295913 8.019415 7.269323 6.781731 33 H 9.012498 9.970228 10.029829 9.139182 8.090597 34 H 5.029988 5.920671 5.768063 4.661263 3.470920 35 H 6.797941 8.064090 8.383668 7.524509 6.151331 36 H 2.940039 4.261528 5.278851 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174447 8.951745 8.568083 7.305825 6.341267 42 H 11.858824 12.839139 12.658990 11.460995 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009041 8.164349 8.484998 7.726747 6.498024 45 H 5.334281 6.431833 6.740006 6.042419 4.861749 46 H 6.414795 7.393735 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507780 5.412834 6.188436 6.973860 7.048286 33 H 3.029084 3.507951 3.875441 3.858531 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009089 5.062271 4.101935 36 H 7.271825 8.290022 9.587002 10.019009 9.199509 37 H 8.272389 9.073484 10.446860 11.099643 10.461893 38 H 9.975338 10.539758 11.925053 12.764330 12.310597 39 H 8.075392 8.097068 9.379261 10.520255 10.510311 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907719 4.960108 4.030725 45 H 3.453170 4.465139 5.683975 6.108592 5.413744 46 H 3.330045 3.685515 4.786140 5.491308 5.257800 47 H 4.009231 4.748974 5.679653 6.002525 5.433623 48 H 2.665099 3.207611 3.966967 4.283598 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364405 0.000000 33 H 2.966283 4.162824 0.000000 34 H 4.428309 4.984721 4.935555 0.000000 35 H 2.822148 7.099983 4.714196 3.478506 0.000000 36 H 7.829291 8.731062 8.488438 5.171717 5.219331 37 H 9.082433 8.324462 9.186744 5.558879 6.815406 38 H 10.966875 9.044786 10.806492 6.942936 8.936761 39 H 9.374388 7.322427 9.420332 4.961574 8.060691 40 H 7.073831 6.434536 7.515135 2.703132 5.604241 41 H 3.371245 5.057977 4.092971 3.176182 4.531399 42 H 3.392061 7.731065 4.620593 6.934213 6.071463 43 H 2.137768 7.852784 3.940814 6.552824 4.572771 44 H 2.797190 5.163290 2.684549 3.641788 2.565130 45 H 4.096348 4.613390 3.793154 2.552760 3.055522 46 H 4.260150 7.309915 6.158298 2.615797 3.063792 47 H 4.433394 8.529696 6.745952 3.862674 2.517372 48 H 3.079700 7.765093 5.621463 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304184 4.963904 4.307857 0.000000 40 H 4.757332 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732153 9.991802 7.243498 5.377660 42 H 11.087142 12.184167 13.834923 11.494830 9.443024 43 H 9.714825 11.114492 13.068575 11.478646 9.188314 44 H 5.966173 7.011654 8.965325 8.253346 6.074633 45 H 4.771194 5.428201 7.243901 6.627308 4.575075 46 H 5.814044 6.860937 8.424835 6.308789 3.967863 47 H 5.432711 7.011890 8.900536 7.515444 5.117083 48 H 6.732089 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539714 7.164217 6.067575 1.773178 0.000000 46 H 3.523859 6.455233 6.092837 4.758839 4.400456 47 H 4.916994 6.925783 6.014493 4.911581 4.844837 48 H 3.563056 5.188494 4.586297 4.420281 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716223269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172164163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 706. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000225 -0.000003018 -0.000001898 2 9 -0.000000515 -0.000001606 -0.000000871 3 9 0.000002082 0.000002647 0.000001321 4 8 0.000000643 0.000000705 0.000000468 5 7 -0.000002108 0.000000591 0.000000909 6 7 -0.000002309 0.000001479 0.000001197 7 7 -0.000002701 0.000002143 0.000002029 8 7 0.000000466 -0.000000891 -0.000000684 9 7 0.000000133 0.000001953 0.000001227 10 6 -0.000002668 0.000002376 0.000001920 11 6 -0.000002374 0.000001105 0.000001105 12 6 -0.000001394 -0.000000330 0.000000042 13 6 0.000000114 -0.000000147 -0.000000126 14 6 0.000000728 -0.000001261 -0.000000978 15 6 0.000002320 -0.000001184 -0.000001171 16 6 0.000000391 -0.000001593 -0.000001069 17 6 -0.000000368 -0.000002562 -0.000001537 18 6 0.000000002 -0.000001369 -0.000000934 19 6 0.000000100 0.000001378 0.000000888 20 6 0.000000028 -0.000000696 -0.000000441 21 6 -0.000000713 -0.000001068 -0.000000519 22 6 -0.000000740 -0.000000364 -0.000000111 23 6 0.000000139 0.000000662 0.000000410 24 6 0.000000812 0.000001079 0.000000526 25 6 0.000000767 0.000000406 0.000000095 26 6 0.000000459 0.000000201 0.000000024 27 6 0.000001138 0.000001272 0.000000622 28 6 0.000001562 0.000001578 0.000000694 29 6 0.000001081 0.000000880 0.000000372 30 6 0.000000428 -0.000000210 -0.000000219 31 6 0.000000238 -0.000000526 -0.000000349 32 1 -0.000003018 0.000003043 0.000002492 33 1 -0.000002339 0.000000713 0.000000812 34 1 0.000000580 0.000000466 0.000000160 35 1 0.000000345 -0.000001978 -0.000001327 36 1 -0.000000707 -0.000003145 -0.000001892 37 1 -0.000001294 -0.000001897 -0.000000980 38 1 -0.000001238 -0.000000695 -0.000000210 39 1 0.000001373 0.000001922 0.000000969 40 1 0.000001323 0.000000704 0.000000209 41 1 0.000001465 0.000001847 0.000000908 42 1 0.000001376 0.000001159 0.000000478 43 1 0.000000168 -0.000000806 -0.000000543 44 1 -0.000001836 -0.000001000 -0.000000342 45 1 -0.000001729 -0.000000674 -0.000000113 46 1 0.000002693 -0.000000425 -0.000000770 47 1 0.000002723 -0.000001914 -0.000001717 48 1 0.000002596 -0.000000951 -0.000001075 ------------------------------------------------------------------- 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 0.000000136 RMS 0.000000028 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= 1.32D-11 DEPred=-4.84D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00294 0.00321 0.00434 0.00733 Eigenvalues --- 0.00865 0.00968 0.01440 0.01548 0.01651 Eigenvalues --- 0.01806 0.01893 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02153 0.02169 0.02179 0.02182 Eigenvalues --- 0.02196 0.02204 0.02213 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02245 0.02287 0.02424 Eigenvalues --- 0.02482 0.02532 0.02823 0.03290 0.04658 Eigenvalues --- 0.04761 0.04887 0.05200 0.05446 0.05551 Eigenvalues --- 0.05636 0.05970 0.06062 0.06737 0.07202 Eigenvalues --- 0.07282 0.08459 0.08484 0.09359 0.12586 Eigenvalues --- 0.14940 0.15684 0.15810 0.15921 0.15986 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16015 0.16090 0.16224 0.16807 0.18442 Eigenvalues --- 0.19220 0.20555 0.21173 0.22024 0.22140 Eigenvalues --- 0.22534 0.22942 0.23376 0.23587 0.23957 Eigenvalues --- 0.24185 0.24728 0.24961 0.24980 0.25035 Eigenvalues --- 0.25200 0.25347 0.25819 0.25859 0.26873 Eigenvalues --- 0.27036 0.28488 0.29588 0.30132 0.30464 Eigenvalues --- 0.31677 0.33414 0.34408 0.34474 0.34551 Eigenvalues --- 0.34596 0.34742 0.34877 0.34957 0.35290 Eigenvalues --- 0.35360 0.35391 0.35415 0.35437 0.35457 Eigenvalues --- 0.35659 0.35906 0.35952 0.36515 0.37066 Eigenvalues --- 0.40673 0.41272 0.42094 0.42189 0.42309 Eigenvalues --- 0.42889 0.43785 0.45370 0.46240 0.46414 Eigenvalues --- 0.46704 0.46960 0.47152 0.47307 0.47632 Eigenvalues --- 0.47871 0.48187 0.49532 0.50930 0.52379 Eigenvalues --- 0.52787 0.54068 0.54360 0.55932 0.59470 Eigenvalues --- 0.64228 0.67382 1.26077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.91376139D-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= 2.17817220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 -0.00000 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2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13811 D30 0.94409 0.00000 0.00000 -0.00001 -0.00001 0.94409 D31 3.06641 0.00000 0.00000 -0.00001 -0.00001 3.06640 D32 -1.10369 -0.00000 0.00000 -0.00001 -0.00001 -1.10369 D33 3.06501 0.00000 0.00000 -0.00001 -0.00001 3.06501 D34 -1.09586 -0.00000 0.00000 -0.00001 -0.00001 -1.09586 D35 1.01723 -0.00000 0.00000 -0.00001 -0.00001 1.01723 D36 -1.11996 -0.00000 0.00000 -0.00001 -0.00001 -1.11996 D37 1.00236 -0.00000 0.00000 -0.00001 -0.00001 1.00235 D38 3.11545 -0.00000 0.00000 -0.00001 -0.00001 3.11544 D39 -1.04035 -0.00000 0.00000 -0.00000 -0.00000 -1.04035 D40 1.07900 -0.00000 0.00000 -0.00000 -0.00000 1.07900 D41 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D42 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D43 -1.03514 -0.00000 0.00000 -0.00000 -0.00000 -1.03514 D44 1.03102 -0.00000 0.00000 -0.00000 -0.00000 1.03102 D45 1.03268 0.00000 0.00000 0.00000 0.00000 1.03268 D46 -3.13116 0.00000 0.00000 0.00000 0.00000 -3.13116 D47 -1.06499 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0.00000 0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 -0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 -0.00000 -0.00000 -3.10350 D102 0.03238 0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.066022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984124 6.706137 2 9 0 -2.014575 10.796682 2.824241 3 9 0 2.463398 9.476729 0.053993 4 8 0 1.049182 8.394202 4.507036 5 7 0 1.083142 11.159722 5.095715 6 7 0 2.108399 10.875172 5.925214 7 7 0 2.701530 12.489220 4.454501 8 7 0 -0.529408 7.361512 6.476528 9 7 0 3.815048 4.264658 11.912758 10 6 0 3.051158 11.699283 5.502532 11 6 0 1.454763 12.114420 4.224618 12 6 0 -0.144500 10.404040 5.144506 13 6 0 -0.084156 9.167637 4.204675 14 6 0 -1.387675 8.321925 4.372470 15 6 0 -1.376579 7.099663 3.447251 16 6 0 -1.519661 7.874145 5.799958 17 6 0 -2.201432 7.296642 8.061834 18 6 0 -0.888155 7.035744 7.764556 19 6 0 3.016172 4.736831 11.211173 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089849 6.417449 10.052384 22 6 0 0.857294 5.853080 10.892010 23 6 0 2.034609 5.316330 10.349437 24 6 0 2.251967 5.351358 8.964669 25 6 0 1.295249 5.915033 8.134224 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033166 28 6 0 1.350281 9.800752 0.738566 29 6 0 0.393806 10.599934 0.128334 30 6 0 -0.749699 10.926432 0.851601 31 6 0 -0.894280 10.448271 2.144983 32 1 0 4.024242 11.735290 5.973496 33 1 0 0.793896 12.501144 3.462034 34 1 0 0.850297 7.942218 5.352174 35 1 0 -2.242561 8.956609 4.125286 36 1 0 -2.739561 7.104297 8.979495 37 1 0 -0.985712 6.851970 10.484577 38 1 0 0.697501 5.832646 11.965093 39 1 0 3.163993 4.935049 8.549194 40 1 0 1.454699 5.937310 7.061545 41 1 0 1.972475 8.706362 2.480773 42 1 0 0.542967 10.955978 -0.885303 43 1 0 -1.530238 11.547968 0.425600 44 1 0 -0.974818 11.057158 4.873904 45 1 0 -0.276675 10.078846 6.177616 46 1 0 -0.498258 6.482902 3.650938 47 1 0 -2.273625 6.494580 3.601253 48 1 0 -1.346447 7.412668 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414151 3.858398 5.491496 2.827684 0.000000 6 N 5.917566 5.159565 6.045899 3.047685 1.349144 7 N 7.604057 5.269163 5.338191 4.416128 2.190412 8 N 2.553796 5.229274 7.394591 2.727141 4.351248 9 N 9.344871 12.619547 13.023937 8.918961 10.073594 10 C 7.198118 5.800826 5.913694 3.990298 2.080797 11 C 6.559111 3.966584 5.036752 3.752903 1.344753 12 C 4.052501 3.005824 5.794338 2.422952 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474860 14 C 2.853971 2.985705 5.900303 2.441640 3.831593 15 C 3.744790 3.803041 5.648899 2.946743 5.025110 16 C 1.735309 4.200125 7.172806 2.922510 4.250360 17 C 1.714951 6.302188 9.520448 4.940417 5.874493 18 C 2.541750 6.310323 8.754661 4.026180 5.293006 19 C 8.184145 11.505252 12.134861 7.886119 9.076836 20 C 3.979980 7.583737 9.424506 4.683723 5.987616 21 C 4.700482 8.667658 10.763181 5.996318 6.959427 22 C 6.075093 9.888161 11.540061 6.874738 7.861837 23 C 6.759628 10.151784 11.112558 6.676677 7.915309 24 C 6.290320 9.249853 9.821584 5.529564 7.076160 25 C 4.973020 7.936079 8.907322 4.400378 6.065005 26 C 5.254784 2.375997 3.627857 2.357635 2.958371 27 C 6.423554 3.626454 2.351176 2.647219 3.572773 28 C 7.602478 4.082177 1.346350 4.033659 4.571970 29 C 7.848389 3.620348 2.355913 4.946493 5.046129 30 C 6.926493 2.346925 3.614112 4.796913 4.628848 31 C 5.593852 1.355670 4.073099 3.684500 3.622593 32 H 7.992778 6.875034 6.525170 4.707903 3.122795 33 H 6.729565 3.346562 4.852738 4.245488 2.133539 34 H 4.077373 4.769265 5.746959 0.978828 3.236096 35 H 2.858917 2.265074 6.244357 3.361192 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792885 37 H 4.426912 8.677561 11.295255 6.500021 7.202549 38 H 6.776695 10.749520 12.580621 7.893533 8.701426 39 H 7.115674 9.692852 9.658474 5.725138 7.416401 40 H 4.911197 7.321482 7.915222 3.567391 5.592506 41 H 6.561700 4.514862 2.593015 2.248478 3.694294 42 H 8.887209 4.508560 2.599714 5.991350 6.008816 43 H 7.368382 2.559783 4.514116 5.766954 5.365674 44 H 4.108977 2.313020 6.127856 3.364892 2.072418 45 H 3.472621 3.844568 6.735673 2.717859 2.046436 46 H 4.221851 4.646648 5.538268 2.603948 5.144011 47 H 3.518539 4.379376 6.626888 3.933199 5.938421 48 H 4.646038 3.475288 4.927541 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080872 11.158358 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846227 0.000000 11 C 2.203407 1.322025 5.621225 11.238203 2.086595 12 C 2.430438 3.594993 3.343563 9.958879 3.466709 13 C 3.268520 4.342277 2.936265 9.932650 4.233657 14 C 4.599197 5.839065 2.466997 10.019265 5.690942 15 C 5.704370 6.833217 3.156388 10.327393 6.707126 16 C 4.710061 6.397471 1.304278 8.879969 5.967624 17 C 5.995471 8.000922 2.305009 7.760192 7.315940 18 C 5.206123 7.320021 1.376169 6.856137 6.510264 19 C 8.151358 10.288399 6.471241 1.163345 9.003641 20 C 5.573471 7.803257 2.454857 5.389480 6.795780 21 C 6.460427 8.717482 3.724408 4.831534 7.646231 22 C 7.173265 9.427677 4.867730 3.509034 8.248491 23 C 7.104922 9.308352 5.075075 2.592286 8.078858 24 C 6.306458 8.455341 4.238822 3.509326 7.274699 25 C 5.490348 7.664068 2.858257 4.832229 6.592918 26 C 3.957635 4.230535 4.394416 11.253336 4.541655 27 C 4.286501 4.257668 5.157166 11.402656 4.592821 28 C 5.350742 4.781413 6.512091 12.711647 5.403033 29 C 6.051396 5.254590 7.186046 13.809897 6.095251 30 C 5.823479 5.228210 6.663107 13.695450 6.055987 31 C 4.846491 4.735948 5.331368 12.482959 5.329601 32 H 2.100616 2.150656 6.333933 9.546148 1.081663 33 H 3.230938 2.150396 6.103615 12.181207 3.146720 34 H 3.242439 4.990803 1.872158 8.084272 4.356826 35 H 5.084435 6.085373 3.317765 10.924914 6.119030 36 H 6.859363 8.892607 3.348997 7.722077 8.169186 37 H 6.822570 9.040805 4.065994 5.637480 8.038255 38 H 7.993613 10.234017 5.828129 3.490046 9.040013 39 H 6.579103 8.604991 4.881074 3.490968 7.419551 40 H 5.108919 7.160921 2.511430 5.648299 6.178959 41 H 4.072639 4.328642 4.902459 10.587075 4.387729 42 H 6.988580 5.960179 8.262368 14.807790 6.902750 43 H 6.628581 5.918265 7.425752 14.614153 6.840125 44 H 3.262606 3.967649 4.052726 10.891571 4.125043 45 H 2.527136 4.201039 2.745383 9.134486 3.762449 46 H 5.590977 6.852752 2.959203 9.580339 6.575514 47 H 6.617591 7.836830 3.472905 10.541613 7.684862 48 H 6.029060 6.810069 4.157571 11.271064 6.880228 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953143 2.505738 1.501882 2.481033 17 C 7.162609 4.732620 4.781334 3.914692 4.691861 18 C 6.619167 4.331639 4.226598 3.661970 4.345316 19 C 10.280018 8.883217 8.850711 8.889017 9.228095 20 C 7.320521 5.299246 5.225586 4.916119 5.463737 21 C 8.294827 6.323224 6.462141 6.129666 6.763792 22 C 9.165995 7.399231 7.522836 7.323898 7.872014 23 C 9.168624 7.597672 7.555120 7.514637 7.902953 24 C 8.297145 6.772465 6.532916 6.569593 6.831165 25 C 7.330953 5.582336 5.284274 5.209799 5.523562 26 C 3.187111 2.502819 1.520209 2.534754 3.001413 27 C 3.557221 3.558730 2.529371 3.631772 3.688147 28 C 4.185276 4.691549 3.804255 4.784202 4.697725 29 C 4.494312 5.048775 4.347008 5.135726 5.138226 30 C 4.200978 4.366715 3.844401 4.425719 4.666319 31 C 3.552315 3.092129 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157567 6.595695 7.552471 33 H 1.080664 2.847656 3.526295 4.801459 5.821269 34 H 4.363947 2.663327 1.921355 2.472350 3.049198 35 H 4.863316 2.745127 2.170149 1.093048 2.158218 36 H 8.080999 5.685929 5.840159 4.953271 5.697673 37 H 8.534424 6.468477 6.753687 6.299222 7.052524 38 H 9.997454 8.253909 8.482761 8.257869 8.857809 39 H 8.553759 7.242091 6.880415 7.045114 7.164647 40 H 6.797414 5.117045 4.578733 4.582205 4.736066 41 H 3.863144 3.802522 2.722930 3.875167 3.838193 42 H 5.318332 6.093919 5.431328 6.189490 6.109570 43 H 4.864528 5.049446 4.694521 5.099554 5.379720 44 H 2.728046 1.090511 2.193498 2.811296 4.225933 45 H 3.309930 1.091117 2.181710 2.753115 4.188104 46 H 5.988104 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715645 10.202177 6.705160 27 C 4.868798 7.214355 6.516003 10.419262 7.308580 28 C 6.129117 8.515602 7.875303 11.751340 8.693169 29 C 6.577127 8.977049 8.524010 12.809453 9.495017 30 C 5.864771 8.201852 7.933825 12.641744 9.044876 31 C 4.513985 6.830119 6.574570 11.406489 7.713096 32 H 6.758211 7.926018 7.030311 8.799312 7.104438 33 H 5.676932 7.564191 7.156227 11.192507 8.008396 34 H 2.412850 4.131836 3.108616 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647091 6.839884 42 H 7.644923 10.048568 9.603979 13.824590 10.567638 43 H 6.510054 8.765634 8.639022 13.542156 9.826065 44 H 3.359464 5.080252 4.953296 9.799771 6.063465 45 H 2.558974 3.872419 3.486080 8.044667 4.415516 46 H 2.756285 4.797810 4.168874 8.518048 5.050300 47 H 2.702954 4.532691 4.421026 9.433055 5.596887 48 H 3.435156 5.726854 5.396926 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968035 8.999719 8.949289 7.849505 6.649628 27 C 8.627089 9.520716 9.268770 8.057574 6.989295 28 C 10.013387 10.905025 10.627662 9.395686 8.354496 29 C 10.780253 11.773027 11.622377 10.444190 9.319612 30 C 10.267461 11.363589 11.376929 10.291420 9.073728 31 C 8.911881 10.034653 10.110800 9.076646 7.824020 32 H 7.864000 8.295886 8.019386 7.269295 6.781706 33 H 9.012495 9.970221 10.029818 9.139168 8.090586 34 H 5.029987 5.920670 5.768061 4.661261 3.470917 35 H 6.797941 8.064090 8.383667 7.524509 6.151331 36 H 2.940039 4.261528 5.278852 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951746 8.568084 7.305824 6.341267 42 H 11.858824 12.839138 12.658990 11.460994 10.359968 43 H 11.003268 12.152275 12.248428 11.207976 9.956717 44 H 7.009046 8.164353 8.485000 7.726748 6.498026 45 H 5.334282 6.431835 6.740007 6.042419 4.861749 46 H 6.414795 7.393736 7.255771 6.089324 4.861996 47 H 6.811161 7.960484 8.092413 7.110145 5.798325 48 H 7.818128 8.910504 8.888991 7.764526 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507790 5.412849 6.188457 6.973881 7.048303 33 H 3.029079 3.507939 3.875430 3.858526 3.417128 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761830 4.048045 5.009088 5.062269 4.101933 36 H 7.271824 8.290022 9.587002 10.019008 9.199508 37 H 8.272389 9.073485 10.446861 11.099643 10.461892 38 H 9.975338 10.539758 11.925053 12.764330 12.310596 39 H 8.075390 8.097066 9.379260 10.520253 10.510309 40 H 5.840382 6.067558 7.410610 8.422290 8.265235 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739268 3.977379 4.907714 4.960102 4.030719 45 H 3.453170 4.465141 5.683976 6.108591 5.413741 46 H 3.330045 3.685515 4.786140 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002523 5.433622 48 H 2.665099 3.207610 3.966966 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364416 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984713 4.935546 0.000000 35 H 2.822147 7.099984 4.714202 3.478507 0.000000 36 H 7.829290 8.731046 8.488443 5.171717 5.219331 37 H 9.082432 8.324440 9.186745 5.558878 6.815406 38 H 10.966874 9.044758 10.806487 6.942935 8.936761 39 H 9.374386 7.322399 9.420315 4.961571 8.060690 40 H 7.073828 6.434514 7.515121 2.703129 5.604241 41 H 3.371245 5.057991 4.092957 3.176184 4.531399 42 H 3.392061 7.731089 4.620589 6.934214 6.071461 43 H 2.137768 7.852801 3.940821 6.552824 4.572769 44 H 2.797184 5.163290 2.684552 3.641789 2.565133 45 H 4.096344 4.613388 3.793156 2.552762 3.055517 46 H 4.260150 7.309915 6.158293 2.615800 3.063792 47 H 4.433394 8.529696 6.745952 3.862676 2.517371 48 H 3.079700 7.765097 5.621461 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732154 9.991803 7.243497 5.377659 42 H 11.087141 12.184167 13.834923 11.494829 9.443023 43 H 9.714823 11.114491 13.068574 11.478643 9.188312 44 H 5.966181 7.011660 8.965330 8.253346 6.074633 45 H 4.771193 5.428202 7.243903 6.627309 4.575075 46 H 5.814043 6.860936 8.424836 6.308791 3.967865 47 H 5.432710 7.011889 8.900537 7.515447 5.117086 48 H 6.732088 8.111673 9.907497 8.018163 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465406 5.956708 4.509633 0.000000 45 H 4.539718 7.164216 6.067571 1.773178 0.000000 46 H 3.523859 6.455233 6.092837 4.758841 4.400456 47 H 4.916993 6.925782 6.014492 4.911583 4.844834 48 H 3.563055 5.188492 4.586297 4.420281 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718408029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174348927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000000 -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 4.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3147 1756. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000217 -0.000003007 -0.000001868 2 9 -0.000000482 -0.000001569 -0.000001020 3 9 0.000002149 0.000002642 0.000001278 4 8 0.000000581 0.000000797 0.000000273 5 7 -0.000001964 0.000000431 0.000001078 6 7 -0.000002455 0.000001526 0.000001120 7 7 -0.000002454 0.000002183 0.000002051 8 7 0.000000376 -0.000000863 -0.000000674 9 7 0.000000137 0.000001938 0.000001245 10 6 -0.000002746 0.000002366 0.000001810 11 6 -0.000002611 0.000001071 0.000001246 12 6 -0.000001298 -0.000000238 0.000000052 13 6 0.000000123 -0.000000107 -0.000000147 14 6 0.000000769 -0.000001321 -0.000000951 15 6 0.000002289 -0.000001132 -0.000001135 16 6 0.000000420 -0.000001705 -0.000001082 17 6 -0.000000399 -0.000002543 -0.000001550 18 6 0.000000007 -0.000001389 -0.000000926 19 6 -0.000000055 0.000001487 0.000000716 20 6 0.000000040 -0.000000682 -0.000000421 21 6 -0.000000696 -0.000001068 -0.000000516 22 6 -0.000000561 -0.000000440 -0.000000176 23 6 0.000000141 0.000000641 0.000000488 24 6 0.000000771 0.000001073 0.000000668 25 6 0.000000814 0.000000376 0.000000109 26 6 0.000000575 0.000000146 0.000000004 27 6 0.000001128 0.000001257 0.000000663 28 6 0.000001489 0.000001555 0.000000775 29 6 0.000001114 0.000000907 0.000000315 30 6 0.000000412 -0.000000199 -0.000000162 31 6 0.000000111 -0.000000539 -0.000000351 32 1 -0.000003021 0.000003044 0.000002473 33 1 -0.000002352 0.000000767 0.000000787 34 1 0.000000532 0.000000453 0.000000182 35 1 0.000000373 -0.000001999 -0.000001320 36 1 -0.000000695 -0.000003149 -0.000001874 37 1 -0.000001303 -0.000001886 -0.000000977 38 1 -0.000001242 -0.000000686 -0.000000236 39 1 0.000001344 0.000001926 0.000000972 40 1 0.000001315 0.000000699 0.000000202 41 1 0.000001463 0.000001847 0.000000913 42 1 0.000001376 0.000001160 0.000000475 43 1 0.000000159 -0.000000804 -0.000000551 44 1 -0.000001803 -0.000001061 -0.000000281 45 1 -0.000001691 -0.000000596 -0.000000105 46 1 0.000002713 -0.000000426 -0.000000763 47 1 0.000002726 -0.000001931 -0.000001728 48 1 0.000002598 -0.000000953 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000050 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= -6.82D-12 DEPred=-1.07D-12 R= 6.40D+00 Trust test= 6.40D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00297 0.00327 0.00453 0.00707 Eigenvalues --- 0.00874 0.00967 0.01448 0.01542 0.01650 Eigenvalues --- 0.01806 0.01895 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02153 0.02169 0.02179 0.02182 Eigenvalues --- 0.02196 0.02204 0.02214 0.02218 0.02227 Eigenvalues --- 0.02232 0.02241 0.02245 0.02286 0.02420 Eigenvalues --- 0.02484 0.02548 0.02819 0.03289 0.04664 Eigenvalues --- 0.04753 0.04895 0.05196 0.05437 0.05548 Eigenvalues --- 0.05636 0.05947 0.06060 0.06732 0.07203 Eigenvalues --- 0.07265 0.08485 0.08489 0.09356 0.12592 Eigenvalues --- 0.14899 0.15686 0.15777 0.15911 0.15983 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16017 0.16086 0.16206 0.16821 0.18418 Eigenvalues --- 0.19088 0.20520 0.21170 0.22016 0.22087 Eigenvalues --- 0.22518 0.22945 0.23378 0.23583 0.23964 Eigenvalues --- 0.24191 0.24726 0.24963 0.24979 0.25028 Eigenvalues --- 0.25179 0.25366 0.25825 0.25890 0.26851 Eigenvalues --- 0.27285 0.28363 0.29602 0.30140 0.30462 Eigenvalues --- 0.31608 0.33421 0.34381 0.34455 0.34532 Eigenvalues --- 0.34591 0.34746 0.34879 0.34954 0.35290 Eigenvalues --- 0.35360 0.35391 0.35414 0.35434 0.35457 Eigenvalues --- 0.35658 0.35908 0.35959 0.36523 0.37069 Eigenvalues --- 0.40324 0.41286 0.42099 0.42238 0.42315 Eigenvalues --- 0.42894 0.43769 0.45370 0.46199 0.46469 Eigenvalues --- 0.46673 0.46932 0.47151 0.47289 0.47634 Eigenvalues --- 0.47874 0.48167 0.49477 0.50927 0.52227 Eigenvalues --- 0.52764 0.54056 0.54224 0.55938 0.59336 Eigenvalues --- 0.64164 0.67461 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.58444643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37046424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55481 0.00000 0.00000 0.00001 0.00001 -1.55480 D15 2.58892 0.00000 0.00000 0.00001 0.00001 2.58893 D16 0.54001 0.00000 0.00000 0.00001 0.00001 0.54002 D17 1.47929 0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66017 0.00000 0.00000 0.00001 0.00001 -0.66016 D19 -2.70908 0.00000 0.00000 0.00001 0.00001 -2.70907 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 0.00000 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3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 -0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.191893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706140 2 9 0 -2.014575 10.796677 2.824238 3 9 0 2.463410 9.476737 0.054003 4 8 0 1.049183 8.394200 4.507036 5 7 0 1.083137 11.159725 5.095712 6 7 0 2.108407 10.875174 5.925194 7 7 0 2.701508 12.489242 4.454491 8 7 0 -0.529409 7.361506 6.476527 9 7 0 3.815041 4.264645 11.912758 10 6 0 3.051155 11.699295 5.502508 11 6 0 1.454740 12.114437 4.224621 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084155 9.167635 4.204677 14 6 0 -1.387673 8.321921 4.372470 15 6 0 -1.376574 7.099659 3.447251 16 6 0 -1.519661 7.874142 5.799958 17 6 0 -2.201430 7.296649 8.061837 18 6 0 -0.888155 7.035744 7.764557 19 6 0 3.016167 4.736821 11.211174 20 6 0 0.111804 6.450759 8.664153 21 6 0 -0.089842 6.417462 10.052386 22 6 0 0.857300 5.853091 10.892012 23 6 0 2.034606 5.316322 10.349438 24 6 0 2.251956 5.351335 8.964668 25 6 0 1.295240 5.915013 8.134224 26 6 0 0.062674 9.644584 2.768712 27 6 0 1.203451 9.323688 2.033171 28 6 0 1.350290 9.800757 0.738573 29 6 0 0.393815 10.599937 0.128339 30 6 0 -0.749693 10.926432 0.851602 31 6 0 -0.894278 10.448269 2.144983 32 1 0 4.024244 11.735303 5.973460 33 1 0 0.793860 12.501165 3.462050 34 1 0 0.850297 7.942214 5.352173 35 1 0 -2.242560 8.956604 4.125284 36 1 0 -2.739558 7.104308 8.979500 37 1 0 -0.985697 6.851997 10.484580 38 1 0 0.697513 5.832668 11.965097 39 1 0 3.163975 4.935012 8.549192 40 1 0 1.454684 5.937278 7.061543 41 1 0 1.972481 8.706366 2.480780 42 1 0 0.542978 10.955983 -0.885298 43 1 0 -1.530232 11.547966 0.425600 44 1 0 -0.974823 11.057149 4.873914 45 1 0 -0.276666 10.078840 6.177620 46 1 0 -0.498253 6.482899 3.650940 47 1 0 -2.273620 6.494575 3.601252 48 1 0 -1.346441 7.412663 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622066 4.241500 4.795980 0.000000 5 N 5.414145 3.858395 5.491487 2.827689 0.000000 6 N 5.917570 5.159561 6.045869 3.047681 1.349144 7 N 7.604051 5.269150 5.338181 4.416142 2.190412 8 N 2.553796 5.229277 7.394592 2.727142 4.351256 9 N 9.344871 12.619551 13.023935 8.918963 10.073607 10 C 7.198120 5.800816 5.913664 3.990302 2.080796 11 C 6.559100 3.966573 5.036757 3.752919 1.344753 12 C 4.052493 3.005829 5.794337 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985707 5.900305 2.441639 3.831594 15 C 3.744795 3.803043 5.648903 2.946741 5.025111 16 C 1.735309 4.200127 7.172807 2.922510 4.250362 17 C 1.714951 6.302187 9.520447 4.940416 5.874490 18 C 2.541750 6.310325 8.754660 4.026180 5.293010 19 C 8.184144 11.505256 12.134859 7.886121 9.076849 20 C 3.979980 7.583740 9.424504 4.683723 5.987623 21 C 4.700483 8.667656 10.763175 5.996314 6.959423 22 C 6.075093 9.888160 11.540054 6.874735 7.861837 23 C 6.759627 10.151788 11.112556 6.676679 7.915320 24 C 6.290319 9.249860 9.821589 5.529572 7.076182 25 C 4.973020 7.936087 8.907327 4.400386 6.065027 26 C 5.254782 2.375997 3.627857 2.357634 2.958366 27 C 6.423553 3.626454 2.351176 2.647216 3.572767 28 C 7.602478 4.082177 1.346350 4.033657 4.571961 29 C 7.848389 3.620348 2.355913 4.946492 5.046119 30 C 6.926492 2.346924 3.614112 4.796912 4.628840 31 C 5.593850 1.355670 4.073099 3.684499 3.622587 32 H 7.992784 6.875024 6.525128 4.707904 3.122795 33 H 6.729546 3.346548 4.852766 4.245509 2.133539 34 H 4.077372 4.769267 5.746956 0.978828 3.236104 35 H 2.858916 2.265076 6.244359 3.361191 4.105573 36 H 2.451072 7.214322 10.600179 6.001776 6.792880 37 H 4.426913 8.677554 11.295244 6.500012 7.202535 38 H 6.776695 10.749516 12.580611 7.893528 8.701419 39 H 7.115674 9.692863 9.658483 5.725150 7.416432 40 H 4.911196 7.321493 7.915233 3.567408 5.592539 41 H 6.561699 4.514862 2.593015 2.248475 3.694289 42 H 8.887209 4.508559 2.599714 5.991348 6.008807 43 H 7.368381 2.559783 4.514116 5.766953 5.365666 44 H 4.108958 2.313029 6.127861 3.364892 2.072417 45 H 3.472618 3.844579 6.735668 2.717856 2.046437 46 H 4.221856 4.646649 5.538273 2.603945 5.144012 47 H 3.518548 4.379377 6.626893 3.933197 5.938422 48 H 4.646043 3.475289 4.927546 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428081 6.389142 0.000000 9 N 9.080893 11.158391 7.616915 0.000000 10 C 1.321595 1.358164 5.708377 9.846261 0.000000 11 C 2.203407 1.322025 5.621235 11.238225 2.086595 12 C 2.430438 3.594993 3.343563 9.958879 3.466709 13 C 3.268515 4.342280 2.936266 9.932651 4.233655 14 C 4.599198 5.839066 2.466996 10.019265 5.690943 15 C 5.704367 6.833220 3.156385 10.327390 6.707124 16 C 4.710069 6.397476 1.304278 8.879969 5.967632 17 C 5.995479 8.000923 2.305009 7.760191 7.315948 18 C 5.206136 7.320031 1.376169 6.856137 6.510279 19 C 8.151379 10.288430 6.471241 1.163345 9.003673 20 C 5.573488 7.803275 2.454857 5.389480 6.795801 21 C 6.460434 8.717487 3.724407 4.831533 7.646242 22 C 7.173275 9.427687 4.867729 3.509034 8.248507 23 C 7.104943 9.308380 5.075075 2.592286 8.078889 24 C 6.306488 8.455383 4.238823 3.509326 7.274741 25 C 5.490378 7.664106 2.858259 4.832229 6.592957 26 C 3.957620 4.230530 4.394418 11.253337 4.541641 27 C 4.286478 4.257663 5.157167 11.402655 4.592801 28 C 5.350715 4.781401 6.512092 12.711647 5.403006 29 C 6.051373 5.254571 7.186048 13.809897 6.095223 30 C 5.823461 5.228191 6.663108 13.695451 6.055964 31 C 4.846479 4.735934 5.331370 12.482961 5.329585 32 H 2.100616 2.150656 6.333951 9.546191 1.081663 33 H 3.230938 2.150396 6.103622 12.181226 3.146720 34 H 3.242445 4.990820 1.872160 8.084274 4.356838 35 H 5.084436 6.085369 3.317765 10.924914 6.119029 36 H 6.859371 8.892605 3.348997 7.722076 8.169194 37 H 6.822568 9.040796 4.065992 5.637480 8.038253 38 H 7.993616 10.234020 5.828128 3.490046 9.040022 39 H 6.579142 8.605047 4.881075 3.490968 7.419605 40 H 5.108958 7.160972 2.511432 5.648299 6.179009 41 H 4.072615 4.328645 4.902459 10.587073 4.387710 42 H 6.988555 5.960158 8.262370 14.807790 6.902719 43 H 6.628565 5.918242 7.425754 14.614155 6.840103 44 H 3.262608 3.967646 4.052720 10.891567 4.125043 45 H 2.527140 4.201039 2.745383 9.134481 3.762452 46 H 5.590973 6.852760 2.959200 9.580334 6.575514 47 H 6.617591 7.836833 3.472902 10.541609 7.684863 48 H 6.029052 6.810069 4.157568 11.271061 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913771 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501882 2.481033 17 C 7.162603 4.732612 4.781331 3.914692 4.691865 18 C 6.619171 4.331635 4.226597 3.661970 4.345316 19 C 10.280038 8.883217 8.850712 8.889017 9.228092 20 C 7.320531 5.299243 5.225586 4.916119 5.463736 21 C 8.294824 6.323212 6.462135 6.129664 6.763792 22 C 9.165997 7.399222 7.522832 7.323897 7.872014 23 C 9.168642 7.597671 7.555120 7.514637 7.902951 24 C 8.297177 6.772473 6.532922 6.569594 6.831161 25 C 7.330982 5.582344 5.284280 5.209800 5.523558 26 C 3.187113 2.502820 1.520209 2.534755 3.001415 27 C 3.557228 3.558729 2.529371 3.631773 3.688150 28 C 4.185278 4.691548 3.804255 4.784204 4.697729 29 C 4.494307 5.048776 4.347008 5.135729 5.138230 30 C 4.200969 4.366717 3.844401 4.425721 4.666322 31 C 3.552308 3.092132 2.557080 3.118732 3.625148 32 H 3.131220 4.453971 5.157563 6.595695 7.552468 33 H 1.080664 2.847655 3.526305 4.801461 5.821277 34 H 4.363963 2.663328 1.921355 2.472348 3.049194 35 H 4.863312 2.745129 2.170150 1.093048 2.158217 36 H 8.080990 5.685919 5.840156 4.953272 5.697678 37 H 8.534407 6.468458 6.753676 6.299218 7.052526 38 H 9.997448 8.253895 8.482754 8.257866 8.857810 39 H 8.553802 7.242105 6.880425 7.045116 7.164641 40 H 6.797456 5.117062 4.578746 4.582208 4.736059 41 H 3.863157 3.802519 2.722929 3.875168 3.838196 42 H 5.318326 6.093919 5.431328 6.189493 6.109574 43 H 4.864515 5.049450 4.694522 5.099556 5.379723 44 H 2.728042 1.090511 2.193498 2.811292 4.225932 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768990 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263866 1.428941 2.797195 24 C 5.532182 4.942873 3.760026 2.451211 2.424725 25 C 4.148572 3.760433 2.481916 3.717169 1.402986 26 C 3.850546 6.217406 5.715645 10.202178 6.705160 27 C 4.868798 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201851 7.933825 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713097 32 H 6.758221 7.926032 7.030331 8.799353 7.104465 33 H 5.676930 7.564178 7.156226 11.192524 8.008401 34 H 2.412850 4.131836 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746890 2.727967 4.584411 2.163205 38 H 6.862391 5.077651 4.648254 2.673096 3.409005 39 H 6.175210 5.882381 4.631251 2.673439 3.409758 40 H 3.766930 4.026865 2.681371 4.593339 2.152986 41 H 4.889232 7.110347 6.236387 9.647090 6.839882 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510055 8.765633 8.639022 13.542158 9.826066 44 H 3.359456 5.080234 4.953285 9.799766 6.063456 45 H 2.558976 3.872412 3.486075 8.044662 4.415510 46 H 2.756285 4.797813 4.168874 8.518044 5.050299 47 H 2.702955 4.532698 4.421028 9.433051 5.596887 48 H 3.435156 5.726857 5.396926 10.189361 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968030 8.999715 8.949289 7.849511 6.649635 27 C 8.627083 9.520711 9.268769 8.057580 6.989301 28 C 10.013381 10.905020 10.627661 9.395691 8.354502 29 C 10.780248 11.773022 11.622377 10.444196 9.319618 30 C 10.267456 11.363585 11.376930 10.291426 9.073735 31 C 8.911877 10.034650 10.110802 9.076652 7.824027 32 H 7.864018 8.295910 8.019424 7.269345 6.781751 33 H 9.012486 9.970218 10.029832 9.139196 8.090611 34 H 5.029983 5.920667 5.768063 4.661268 3.470925 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940040 4.261529 5.278850 5.290401 4.290514 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174441 8.951740 8.568082 7.305829 6.341272 42 H 11.858819 12.839134 12.658990 11.461000 10.359974 43 H 11.003264 12.152272 12.248429 11.207982 9.956723 44 H 7.009028 8.164337 8.484994 7.726751 6.498028 45 H 5.334268 6.431822 6.740002 6.042422 4.861753 46 H 6.414796 7.393735 7.255767 6.089318 4.861990 47 H 6.811165 7.960487 8.092410 7.110138 5.798318 48 H 7.818128 8.910503 8.888988 7.764522 6.488354 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412822 6.188421 6.973845 7.048276 33 H 3.029093 3.507965 3.875454 3.858540 3.417130 34 H 3.192599 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101935 36 H 7.271822 8.290021 9.587001 10.019007 9.199507 37 H 8.272379 9.073474 10.446851 11.099633 10.461883 38 H 9.975331 10.539750 11.925045 12.764322 12.310589 39 H 8.075400 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067570 7.410622 8.422301 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977384 4.907720 4.960111 4.030728 45 H 3.453170 4.465137 5.683973 6.108592 5.413745 46 H 3.330047 3.685519 4.786144 5.491312 5.257804 47 H 4.009233 4.748976 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984723 4.935563 0.000000 35 H 2.822148 7.099983 4.714195 3.478506 0.000000 36 H 7.829288 8.731060 8.488425 5.171716 5.219331 37 H 9.082423 8.324446 9.186722 5.558871 6.815403 38 H 10.966868 9.044775 10.806476 6.942930 8.936759 39 H 9.374396 7.322460 9.420357 4.961582 8.060693 40 H 7.073840 6.434567 7.515161 2.703145 5.604244 41 H 3.371245 5.057965 4.092986 3.176181 4.531400 42 H 3.392061 7.731049 4.620602 6.934212 6.071464 43 H 2.137768 7.852774 3.940815 6.552823 4.572771 44 H 2.797192 5.163290 2.684545 3.641788 2.565130 45 H 4.096349 4.613392 3.793152 2.552759 3.055525 46 H 4.260152 7.309913 6.158308 2.615795 3.063792 47 H 4.433396 8.529695 6.745956 3.862673 2.517371 48 H 3.079702 7.765088 5.621471 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726976 2.462551 0.000000 39 H 6.304182 4.963904 4.307857 0.000000 40 H 4.757329 4.302250 4.962771 2.477764 0.000000 41 H 8.185552 8.732143 9.991794 7.243507 5.377671 42 H 11.087140 12.184157 13.834915 11.494839 9.443034 43 H 9.714823 11.114483 13.068568 11.478653 9.188323 44 H 5.966161 7.011633 8.965310 8.253355 6.074644 45 H 4.771185 5.428181 7.243886 6.627317 4.575088 46 H 5.814048 6.860939 8.424836 6.308783 3.967856 47 H 5.432718 7.011897 8.900542 7.515436 5.117074 48 H 6.732093 8.111674 9.907497 8.018158 5.634694 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956717 4.509643 0.000000 45 H 4.539711 7.164217 6.067577 1.773178 0.000000 46 H 3.523862 6.455238 6.092840 4.758839 4.400455 47 H 4.916996 6.925786 6.014495 4.911581 4.844838 48 H 3.563058 5.188497 4.586300 4.420282 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717562623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173503463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000008 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3421 1023. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000227 -0.000003022 -0.000001898 2 9 -0.000000489 -0.000001608 -0.000000796 3 9 0.000002094 0.000002636 0.000001314 4 8 0.000000704 0.000000635 0.000000494 5 7 -0.000001996 0.000001115 0.000000532 6 7 -0.000002025 0.000001268 0.000001595 7 7 -0.000003277 0.000002105 0.000001751 8 7 0.000000478 -0.000000911 -0.000000629 9 7 0.000000116 0.000001964 0.000001208 10 6 -0.000002662 0.000002225 0.000002096 11 6 -0.000002256 0.000001218 0.000000951 12 6 -0.000001561 -0.000000490 -0.000000010 13 6 0.000000070 -0.000000208 -0.000000154 14 6 0.000000769 -0.000001273 -0.000000989 15 6 0.000002322 -0.000001126 -0.000001151 16 6 0.000000376 -0.000001549 -0.000001122 17 6 -0.000000306 -0.000002560 -0.000001573 18 6 0.000000034 -0.000001407 -0.000000802 19 6 0.000000230 0.000001301 0.000001002 20 6 0.000000008 -0.000000690 -0.000000508 21 6 -0.000000683 -0.000001068 -0.000000590 22 6 -0.000000779 -0.000000357 -0.000000107 23 6 0.000000037 0.000000715 0.000000362 24 6 0.000000808 0.000001102 0.000000467 25 6 0.000000676 0.000000442 0.000000137 26 6 0.000000438 0.000000216 0.000000049 27 6 0.000001240 0.000001282 0.000000512 28 6 0.000001395 0.000001644 0.000000734 29 6 0.000001167 0.000000832 0.000000390 30 6 0.000000512 -0.000000221 -0.000000271 31 6 0.000000163 -0.000000527 -0.000000366 32 1 -0.000002967 0.000003050 0.000002530 33 1 -0.000002186 0.000000620 0.000000997 34 1 0.000000577 0.000000452 0.000000200 35 1 0.000000328 -0.000001947 -0.000001341 36 1 -0.000000717 -0.000003155 -0.000001893 37 1 -0.000001304 -0.000001908 -0.000000964 38 1 -0.000001234 -0.000000706 -0.000000209 39 1 0.000001396 0.000001919 0.000000969 40 1 0.000001343 0.000000708 0.000000198 41 1 0.000001446 0.000001858 0.000000901 42 1 0.000001357 0.000001153 0.000000509 43 1 0.000000158 -0.000000803 -0.000000537 44 1 -0.000001869 -0.000000963 -0.000000374 45 1 -0.000001724 -0.000000676 -0.000000055 46 1 0.000002703 -0.000000424 -0.000000764 47 1 0.000002719 -0.000001915 -0.000001714 48 1 0.000002598 -0.000000946 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 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 0.000000063 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= 2.32D-11 DEPred=-5.19D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00292 0.00324 0.00439 0.00720 Eigenvalues --- 0.00864 0.00964 0.01431 0.01556 0.01651 Eigenvalues --- 0.01806 0.01893 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02153 0.02169 0.02179 0.02184 Eigenvalues --- 0.02196 0.02204 0.02214 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02245 0.02288 0.02426 Eigenvalues --- 0.02480 0.02529 0.02821 0.03296 0.04663 Eigenvalues --- 0.04767 0.04888 0.05218 0.05442 0.05555 Eigenvalues --- 0.05636 0.06005 0.06083 0.06737 0.07204 Eigenvalues --- 0.07304 0.08462 0.08490 0.09349 0.12628 Eigenvalues --- 0.15043 0.15678 0.15773 0.15913 0.15981 Eigenvalues --- 0.15997 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16016 0.16087 0.16206 0.16845 0.18460 Eigenvalues --- 0.19271 0.20504 0.21161 0.22023 0.22139 Eigenvalues --- 0.22574 0.22942 0.23347 0.23634 0.23954 Eigenvalues --- 0.24172 0.24730 0.24957 0.24975 0.25024 Eigenvalues --- 0.25204 0.25354 0.25827 0.25860 0.26767 Eigenvalues --- 0.27066 0.28660 0.29586 0.30133 0.30471 Eigenvalues --- 0.31658 0.33424 0.34407 0.34475 0.34561 Eigenvalues --- 0.34601 0.34765 0.34890 0.34955 0.35291 Eigenvalues --- 0.35360 0.35390 0.35420 0.35435 0.35455 Eigenvalues --- 0.35658 0.35914 0.35954 0.36530 0.37134 Eigenvalues --- 0.40793 0.41316 0.42097 0.42275 0.42311 Eigenvalues --- 0.42894 0.43824 0.45371 0.46160 0.46460 Eigenvalues --- 0.46719 0.46997 0.47148 0.47332 0.47660 Eigenvalues --- 0.47894 0.48246 0.49526 0.50888 0.52460 Eigenvalues --- 0.52675 0.54105 0.54597 0.55937 0.59524 Eigenvalues --- 0.64051 0.67335 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.77518482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23980034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.857426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014573 10.796682 2.824243 3 9 0 2.463396 9.476725 0.053991 4 8 0 1.049185 8.394203 4.507037 5 7 0 1.083142 11.159725 5.095712 6 7 0 2.108401 10.875179 5.925210 7 7 0 2.701526 12.489228 4.454495 8 7 0 -0.529407 7.361513 6.476529 9 7 0 3.815043 4.264648 11.912758 10 6 0 3.051157 11.699292 5.502526 11 6 0 1.454759 12.114424 4.224614 12 6 0 -0.144499 10.404041 5.144506 13 6 0 -0.084153 9.167638 4.204676 14 6 0 -1.387672 8.321926 4.372471 15 6 0 -1.376576 7.099663 3.447253 16 6 0 -1.519659 7.874147 5.799959 17 6 0 -2.201431 7.296644 8.061835 18 6 0 -0.888155 7.035746 7.764558 19 6 0 3.016168 4.736824 11.211174 20 6 0 0.111804 6.450761 8.664154 21 6 0 -0.089851 6.417445 10.052385 22 6 0 0.857291 5.853074 10.892011 23 6 0 2.034607 5.316325 10.349438 24 6 0 2.251966 5.351356 8.964670 25 6 0 1.295249 5.915033 8.134226 26 6 0 0.062672 9.644584 2.768710 27 6 0 1.203445 9.323684 2.033165 28 6 0 1.350280 9.800750 0.738565 29 6 0 0.393805 10.599931 0.128334 30 6 0 -0.749700 10.926431 0.851601 31 6 0 -0.894280 10.448270 2.144984 32 1 0 4.024241 11.735302 5.973490 33 1 0 0.793891 12.501145 3.462030 34 1 0 0.850298 7.942220 5.352175 35 1 0 -2.242558 8.956609 4.125286 36 1 0 -2.739561 7.104299 8.979496 37 1 0 -0.985714 6.851965 10.484578 38 1 0 0.697497 5.832637 11.965094 39 1 0 3.163992 4.935048 8.549195 40 1 0 1.454700 5.937312 7.061546 41 1 0 1.972476 8.706361 2.480771 42 1 0 0.542964 10.955975 -0.885304 43 1 0 -1.530238 11.547966 0.425601 44 1 0 -0.974817 11.057157 4.873905 45 1 0 -0.276670 10.078848 6.177616 46 1 0 -0.498255 6.482903 3.650941 47 1 0 -2.273622 6.494580 3.601256 48 1 0 -1.346444 7.412667 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622067 4.241499 4.795985 0.000000 5 N 5.414151 3.858394 5.491497 2.827685 0.000000 6 N 5.917568 5.159561 6.045900 3.047687 1.349144 7 N 7.604056 5.269157 5.338194 4.416132 2.190411 8 N 2.553796 5.229273 7.394592 2.727141 4.351251 9 N 9.344871 12.619548 13.023942 8.918963 10.073604 10 C 7.198120 5.800821 5.913696 3.990301 2.080796 11 C 6.559110 3.966578 5.036754 3.752905 1.344753 12 C 4.052500 3.005821 5.794340 2.422952 1.442408 13 C 4.016693 2.878523 4.879931 1.405019 2.474861 14 C 2.853970 2.985705 5.900301 2.441640 3.831593 15 C 3.744790 3.803042 5.648897 2.946742 5.025110 16 C 1.735309 4.200123 7.172805 2.922510 4.250360 17 C 1.714951 6.302186 9.520448 4.940418 5.874496 18 C 2.541750 6.310322 8.754662 4.026180 5.293010 19 C 8.184145 11.505253 12.134866 7.886121 9.076846 20 C 3.979980 7.583737 9.424508 4.683724 5.987622 21 C 4.700482 8.667659 10.763185 5.996320 6.959436 22 C 6.075093 9.888161 11.540065 6.874740 7.861847 23 C 6.759628 10.151785 11.112562 6.676679 7.915318 24 C 6.290320 9.249852 9.821587 5.529565 7.076167 25 C 4.973020 7.936078 8.907324 4.400379 6.065011 26 C 5.254783 2.375997 3.627857 2.357635 2.958370 27 C 6.423554 3.626454 2.351176 2.647220 3.572774 28 C 7.602477 4.082177 1.346350 4.033661 4.571970 29 C 7.848387 3.620348 2.355913 4.946494 5.046128 30 C 6.926490 2.346925 3.614112 4.796913 4.628846 31 C 5.593850 1.355670 4.073099 3.684500 3.622590 32 H 7.992781 6.875030 6.525172 4.707907 3.122795 33 H 6.729561 3.346555 4.852741 4.245490 2.133539 34 H 4.077372 4.769264 5.746960 0.978828 3.236098 35 H 2.858917 2.265073 6.244355 3.361191 4.105573 36 H 2.451071 7.214321 10.600180 6.001778 6.792887 37 H 4.426912 8.677561 11.295259 6.500024 7.202558 38 H 6.776695 10.749521 12.580626 7.893536 8.701437 39 H 7.115674 9.692851 9.658476 5.725138 7.416407 40 H 4.911197 7.321480 7.915223 3.567390 5.592509 41 H 6.561700 4.514862 2.593015 2.248480 3.694297 42 H 8.887207 4.508560 2.599714 5.991351 6.008815 43 H 7.368379 2.559784 4.514116 5.766955 5.365671 44 H 4.108973 2.313018 6.127858 3.364893 2.072418 45 H 3.472622 3.844567 6.735674 2.717858 2.046437 46 H 4.221851 4.646648 5.538267 2.603947 5.144011 47 H 3.518539 4.379376 6.626886 3.933199 5.938421 48 H 4.646038 3.475290 4.927537 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428073 6.389132 0.000000 9 N 9.080885 11.158375 7.616916 0.000000 10 C 1.321595 1.358164 5.708367 9.846245 0.000000 11 C 2.203408 1.322025 5.621228 11.238216 2.086596 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268521 4.342278 2.936266 9.932652 4.233658 14 C 4.599199 5.839064 2.466997 10.019265 5.690943 15 C 5.704372 6.833217 3.156387 10.327391 6.707127 16 C 4.710064 6.397472 1.304278 8.879969 5.967626 17 C 5.995476 8.000926 2.305009 7.760191 7.315945 18 C 5.206130 7.320026 1.376169 6.856137 6.510271 19 C 8.151372 10.288415 6.471241 1.163345 9.003658 20 C 5.573481 7.803266 2.454857 5.389480 6.795791 21 C 6.460439 8.717494 3.724408 4.831534 7.646245 22 C 7.173278 9.427690 4.867730 3.509034 8.248507 23 C 7.104935 9.308366 5.075075 2.592286 8.078874 24 C 6.306468 8.455353 4.238822 3.509326 7.274712 25 C 5.490357 7.664077 2.858257 4.832229 6.592929 26 C 3.957634 4.230534 4.394417 11.253339 4.541654 27 C 4.286502 4.257670 5.157167 11.402660 4.592823 28 C 5.350742 4.781414 6.512092 12.711652 5.403034 29 C 6.051395 5.254588 7.186047 13.809901 6.095249 30 C 5.823477 5.228206 6.663106 13.695453 6.055983 31 C 4.846489 4.735944 5.331368 12.482961 5.329598 32 H 2.100616 2.150657 6.333940 9.546170 1.081664 33 H 3.230938 2.150396 6.103617 12.181217 3.146720 34 H 3.242444 4.990807 1.872159 8.084274 4.356831 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859368 8.892610 3.348997 7.722078 8.169192 37 H 6.822583 9.040817 4.065994 5.637479 8.038268 38 H 7.993627 10.234033 5.828129 3.490046 9.040030 39 H 6.579113 8.605003 4.881073 3.490969 7.419564 40 H 5.108925 7.160928 2.511429 5.648299 6.178967 41 H 4.072641 4.328647 4.902460 10.587079 4.387732 42 H 6.988579 5.960177 8.262368 14.807794 6.902748 43 H 6.628578 5.918259 7.425751 14.614155 6.840121 44 H 3.262606 3.967648 4.052725 10.891575 4.125042 45 H 2.527136 4.201039 2.745384 9.134489 3.762449 46 H 5.590979 6.852754 2.959202 9.580335 6.575516 47 H 6.617593 7.836830 3.472903 10.541609 7.684864 48 H 6.029060 6.810069 4.157570 11.271062 6.880228 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811073 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732620 4.781334 3.914692 4.691861 18 C 6.619171 4.331641 4.226599 3.661970 4.345315 19 C 10.280030 8.883222 8.850713 8.889017 9.228092 20 C 7.320528 5.299249 5.225587 4.916119 5.463735 21 C 8.294836 6.323228 6.462143 6.129666 6.763790 22 C 9.166006 7.399236 7.522839 7.323898 7.872012 23 C 9.168634 7.597676 7.555122 7.514637 7.902951 24 C 8.297154 6.772468 6.532917 6.569592 6.831163 25 C 7.330959 5.582338 5.284274 5.209798 5.523560 26 C 3.187110 2.502819 1.520209 2.534753 3.001413 27 C 3.557223 3.558731 2.529372 3.631771 3.688146 28 C 4.185277 4.691550 3.804255 4.784201 4.697723 29 C 4.494310 5.048775 4.347008 5.135725 5.138224 30 C 4.200974 4.366714 3.844401 4.425718 4.666319 31 C 3.552311 3.092129 2.557079 3.118730 3.625146 32 H 3.131220 4.453971 5.157568 6.595696 7.552473 33 H 1.080664 2.847656 3.526294 4.801457 5.821267 34 H 4.363950 2.663328 1.921355 2.472349 3.049197 35 H 4.863313 2.745127 2.170149 1.093048 2.158218 36 H 8.081001 5.685930 5.840160 4.953271 5.697672 37 H 8.534433 6.468482 6.753690 6.299223 7.052522 38 H 9.997466 8.253915 8.482764 8.257869 8.857807 39 H 8.553766 7.242093 6.880415 7.045113 7.164644 40 H 6.797418 5.117045 4.578732 4.582204 4.736064 41 H 3.863148 3.802523 2.722930 3.875166 3.838191 42 H 5.318330 6.093919 5.431328 6.189489 6.109568 43 H 4.864523 5.049446 4.694521 5.099553 5.379720 44 H 2.728046 1.090511 2.193498 2.811294 4.225933 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988105 4.210844 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768985 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481915 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868798 7.214356 6.516004 10.419266 7.308582 28 C 6.129116 8.515603 7.875304 11.751344 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864770 8.201850 7.933824 12.641746 9.044877 31 C 4.513984 6.830118 6.574570 11.406491 7.713097 32 H 6.758215 7.926025 7.030320 8.799333 7.104451 33 H 5.676930 7.564191 7.156229 11.192517 8.008401 34 H 2.412850 4.131837 3.108617 7.020927 3.706619 35 H 2.121046 4.272423 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631250 2.673439 3.409758 40 H 3.766928 4.026867 2.681371 4.593339 2.152986 41 H 4.889233 7.110350 6.236390 9.647095 6.839887 42 H 7.644922 10.048567 9.603979 13.824593 10.567639 43 H 6.510052 8.765632 8.639021 13.542158 9.826065 44 H 3.359462 5.080250 4.953295 9.799774 6.063466 45 H 2.558975 3.872421 3.486082 8.044670 4.415518 46 H 2.756285 4.797809 4.168873 8.518045 5.050298 47 H 2.702954 4.532691 4.421025 9.433051 5.596884 48 H 3.435156 5.726854 5.396925 10.189362 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849506 6.649629 27 C 8.627092 9.520720 9.268773 8.057577 6.989297 28 C 10.013390 10.905029 10.627665 9.395688 8.354498 29 C 10.780256 11.773030 11.622380 10.444192 9.319613 30 C 10.267462 11.363591 11.376931 10.291421 9.073729 31 C 8.911882 10.034655 10.110802 9.076646 7.824020 32 H 7.864016 8.295905 8.019404 7.269311 6.781719 33 H 9.012502 9.970230 10.029826 9.139174 8.090590 34 H 5.029989 5.920672 5.768063 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174452 8.951750 8.568087 7.305827 6.341269 42 H 11.858826 12.839141 12.658993 11.460996 10.359969 43 H 11.003269 12.152276 12.248429 11.207977 9.956717 44 H 7.009048 8.164355 8.485002 7.726749 6.498026 45 H 5.334286 6.431839 6.740010 6.042421 4.861750 46 H 6.414793 7.393733 7.255767 6.089321 4.861993 47 H 6.811158 7.960481 8.092409 7.110142 5.798322 48 H 7.818126 8.910502 8.888989 7.764523 6.488355 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507790 5.412851 6.188457 6.973879 7.048300 33 H 3.029078 3.507941 3.875431 3.858525 3.417124 34 H 3.192600 3.612338 4.998952 5.878805 5.632112 35 H 2.761828 4.048043 5.009086 5.062267 4.101931 36 H 7.271824 8.290023 9.587002 10.019007 9.199506 37 H 8.272392 9.073488 10.446865 11.099645 10.461894 38 H 9.975341 10.539762 11.925058 12.764334 12.310598 39 H 8.075390 8.097068 9.379262 10.520254 10.510309 40 H 5.840382 6.067558 7.410611 8.422289 8.265235 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739269 3.977381 4.907716 4.960104 4.030719 45 H 3.453170 4.465141 5.683976 6.108591 5.413741 46 H 3.330045 3.685515 4.786139 5.491308 5.257801 47 H 4.009230 4.748972 5.679650 6.002521 5.433621 48 H 2.665099 3.207608 3.966963 4.283596 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364413 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984719 4.935548 0.000000 35 H 2.822145 7.099984 4.714198 3.478506 0.000000 36 H 7.829289 8.731053 8.488442 5.171717 5.219331 37 H 9.082434 8.324455 9.186752 5.558881 6.815408 38 H 10.966876 9.044778 10.806497 6.942937 8.936762 39 H 9.374386 7.322414 9.420321 4.961572 8.060690 40 H 7.073827 6.434524 7.515124 2.703129 5.604240 41 H 3.371245 5.057995 4.092960 3.176186 4.531398 42 H 3.392061 7.731086 4.620588 6.934214 6.071459 43 H 2.137768 7.852796 3.940815 6.552824 4.572767 44 H 2.797185 5.163289 2.684552 3.641789 2.565132 45 H 4.096344 4.613388 3.793156 2.552761 3.055519 46 H 4.260150 7.309919 6.158293 2.615798 3.063792 47 H 4.433393 8.529698 6.745950 3.862675 2.517371 48 H 3.079700 7.765098 5.621459 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185556 8.732159 9.991808 7.243499 5.377659 42 H 11.087140 12.184169 13.834927 11.494831 9.443023 43 H 9.714821 11.114493 13.068576 11.478644 9.188311 44 H 5.966178 7.011663 8.965333 8.253346 6.074631 45 H 4.771195 5.428208 7.243908 6.627309 4.575073 46 H 5.814042 6.860934 8.424833 6.308788 3.967863 47 H 5.432709 7.011887 8.900534 7.515444 5.117084 48 H 6.732088 8.111672 9.907495 8.018160 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956710 4.509633 0.000000 45 H 4.539718 7.164216 6.067571 1.773178 0.000000 46 H 3.523858 6.455233 6.092838 4.758840 4.400455 47 H 4.916992 6.925780 6.014491 4.911582 4.844834 48 H 3.563052 5.188491 4.586297 4.420281 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716432864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172373779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000016 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 1606. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000003007 -0.000001868 2 9 -0.000000574 -0.000001533 -0.000001051 3 9 0.000002150 0.000002643 0.000001278 4 8 0.000000580 0.000000905 0.000000164 5 7 -0.000002126 0.000000570 0.000000852 6 7 -0.000002268 0.000001518 0.000001237 7 7 -0.000002653 0.000002235 0.000001811 8 7 0.000000311 -0.000000830 -0.000000676 9 7 0.000000048 0.000001998 0.000001166 10 6 -0.000002763 0.000002240 0.000001978 11 6 -0.000002376 0.000001097 0.000001406 12 6 -0.000001380 -0.000000436 0.000000021 13 6 0.000000137 -0.000000060 -0.000000134 14 6 0.000000746 -0.000001313 -0.000000892 15 6 0.000002283 -0.000001113 -0.000001078 16 6 0.000000400 -0.000001771 -0.000001147 17 6 -0.000000399 -0.000002538 -0.000001606 18 6 0.000000024 -0.000001428 -0.000000868 19 6 0.000000347 0.000001246 0.000001056 20 6 0.000000039 -0.000000661 -0.000000389 21 6 -0.000000721 -0.000001059 -0.000000636 22 6 -0.000000673 -0.000000377 -0.000000113 23 6 -0.000000082 0.000000767 0.000000379 24 6 0.000000781 0.000001079 0.000000437 25 6 0.000000773 0.000000396 0.000000118 26 6 0.000000591 0.000000118 0.000000107 27 6 0.000001177 0.000001244 0.000000629 28 6 0.000001427 0.000001588 0.000000796 29 6 0.000001129 0.000000885 0.000000328 30 6 0.000000456 -0.000000205 -0.000000204 31 6 0.000000163 -0.000000499 -0.000000415 32 1 -0.000002986 0.000003068 0.000002462 33 1 -0.000002334 0.000000744 0.000000824 34 1 0.000000549 0.000000416 0.000000228 35 1 0.000000367 -0.000002017 -0.000001300 36 1 -0.000000664 -0.000003139 -0.000001867 37 1 -0.000001286 -0.000001882 -0.000000970 38 1 -0.000001213 -0.000000695 -0.000000197 39 1 0.000001384 0.000001898 0.000000997 40 1 0.000001316 0.000000688 0.000000221 41 1 0.000001469 0.000001830 0.000000937 42 1 0.000001365 0.000001157 0.000000499 43 1 0.000000152 -0.000000807 -0.000000540 44 1 -0.000001797 -0.000001047 -0.000000287 45 1 -0.000001673 -0.000000568 -0.000000094 46 1 0.000002707 -0.000000434 -0.000000773 47 1 0.000002720 -0.000001954 -0.000001742 48 1 0.000002595 -0.000000959 -0.000001085 ------------------------------------------------------------------- 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 0.000000455 RMS 0.000000064 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 DE= -1.05D-11 DEPred=-5.86D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00299 0.00337 0.00462 0.00676 Eigenvalues --- 0.00872 0.00967 0.01467 0.01547 0.01651 Eigenvalues --- 0.01806 0.01898 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02169 0.02180 0.02184 Eigenvalues --- 0.02196 0.02204 0.02215 0.02219 0.02227 Eigenvalues --- 0.02233 0.02240 0.02246 0.02287 0.02420 Eigenvalues --- 0.02485 0.02560 0.02818 0.03304 0.04670 Eigenvalues --- 0.04763 0.04904 0.05212 0.05438 0.05548 Eigenvalues --- 0.05636 0.05988 0.06082 0.06729 0.07207 Eigenvalues --- 0.07247 0.08460 0.08487 0.09361 0.12590 Eigenvalues --- 0.14861 0.15686 0.15751 0.15915 0.15983 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16017 0.16093 0.16193 0.16825 0.18428 Eigenvalues --- 0.19125 0.20548 0.21145 0.22014 0.22092 Eigenvalues --- 0.22548 0.22939 0.23369 0.23599 0.23965 Eigenvalues --- 0.24195 0.24722 0.24957 0.24970 0.25021 Eigenvalues --- 0.25190 0.25392 0.25825 0.25967 0.26773 Eigenvalues --- 0.27557 0.28514 0.29594 0.30140 0.30461 Eigenvalues --- 0.31636 0.33438 0.34388 0.34463 0.34538 Eigenvalues --- 0.34598 0.34755 0.34887 0.34964 0.35289 Eigenvalues --- 0.35360 0.35389 0.35411 0.35437 0.35455 Eigenvalues --- 0.35658 0.35913 0.35964 0.36529 0.37110 Eigenvalues --- 0.40880 0.41287 0.42046 0.42301 0.42332 Eigenvalues --- 0.42927 0.43748 0.45371 0.45959 0.46432 Eigenvalues --- 0.46666 0.46930 0.47136 0.47304 0.47647 Eigenvalues --- 0.47900 0.48183 0.49447 0.50813 0.52377 Eigenvalues --- 0.52518 0.54143 0.54354 0.55956 0.59384 Eigenvalues --- 0.64052 0.67369 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.30200453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35862789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 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 2.62010 -0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.315455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706140 2 9 0 -2.014575 10.796676 2.824236 3 9 0 2.463413 9.476739 0.054006 4 8 0 1.049183 8.394200 4.507037 5 7 0 1.083135 11.159726 5.095711 6 7 0 2.108405 10.875176 5.925195 7 7 0 2.701504 12.489245 4.454491 8 7 0 -0.529409 7.361505 6.476527 9 7 0 3.815042 4.264642 11.912756 10 6 0 3.051152 11.699299 5.502509 11 6 0 1.454737 12.114438 4.224620 12 6 0 -0.144501 10.404036 5.144510 13 6 0 -0.084155 9.167635 4.204677 14 6 0 -1.387673 8.321920 4.372470 15 6 0 -1.376574 7.099658 3.447251 16 6 0 -1.519661 7.874141 5.799957 17 6 0 -2.201429 7.296649 8.061837 18 6 0 -0.888155 7.035744 7.764557 19 6 0 3.016168 4.736819 11.211172 20 6 0 0.111804 6.450759 8.664153 21 6 0 -0.089838 6.417468 10.052387 22 6 0 0.857304 5.853097 10.892013 23 6 0 2.034606 5.316321 10.349437 24 6 0 2.251952 5.351327 8.964666 25 6 0 1.295236 5.915005 8.134222 26 6 0 0.062674 9.644584 2.768712 27 6 0 1.203452 9.323689 2.033173 28 6 0 1.350292 9.800758 0.738574 29 6 0 0.393818 10.599938 0.128340 30 6 0 -0.749692 10.926432 0.851601 31 6 0 -0.894277 10.448268 2.144983 32 1 0 4.024241 11.735309 5.973461 33 1 0 0.793857 12.501164 3.462049 34 1 0 0.850297 7.942214 5.352174 35 1 0 -2.242560 8.956602 4.125284 36 1 0 -2.739557 7.104309 8.979501 37 1 0 -0.985690 6.852010 10.484581 38 1 0 0.697520 5.832680 11.965097 39 1 0 3.163968 4.934998 8.549189 40 1 0 1.454677 5.937265 7.061541 41 1 0 1.972482 8.706367 2.480782 42 1 0 0.542981 10.955984 -0.885297 43 1 0 -1.530230 11.547965 0.425599 44 1 0 -0.974825 11.057148 4.873914 45 1 0 -0.276667 10.078840 6.177620 46 1 0 -0.498253 6.482899 3.650940 47 1 0 -2.273620 6.494574 3.601251 48 1 0 -1.346440 7.412663 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241501 4.795980 0.000000 5 N 5.414144 3.858395 5.491485 2.827689 0.000000 6 N 5.917569 5.159561 6.045868 3.047682 1.349144 7 N 7.604049 5.269149 5.338178 4.416143 2.190412 8 N 2.553796 5.229278 7.394591 2.727142 4.351257 9 N 9.344871 12.619552 13.023932 8.918963 10.073609 10 C 7.198119 5.800816 5.913662 3.990303 2.080796 11 C 6.559098 3.966572 5.036756 3.752919 1.344753 12 C 4.052491 3.005830 5.794336 2.422952 1.442408 13 C 4.016689 2.878527 4.879930 1.405019 2.474861 14 C 2.853971 2.985708 5.900305 2.441639 3.831594 15 C 3.744796 3.803043 5.648904 2.946741 5.025111 16 C 1.735309 4.200127 7.172807 2.922510 4.250362 17 C 1.714952 6.302188 9.520447 4.940415 5.874490 18 C 2.541750 6.310325 8.754659 4.026179 5.293010 19 C 8.184145 11.505257 12.134857 7.886120 9.076851 20 C 3.979980 7.583740 9.424503 4.683723 5.987624 21 C 4.700483 8.667655 10.763171 5.996311 6.959418 22 C 6.075093 9.888159 11.540050 6.874732 7.861833 23 C 6.759627 10.151789 11.112554 6.676678 7.915322 24 C 6.290319 9.249863 9.821589 5.529574 7.076189 25 C 4.973019 7.936090 8.907327 4.400389 6.065034 26 C 5.254781 2.375997 3.627857 2.357633 2.958365 27 C 6.423553 3.626455 2.351176 2.647216 3.572765 28 C 7.602479 4.082177 1.346350 4.033656 4.571959 29 C 7.848389 3.620348 2.355913 4.946491 5.046118 30 C 6.926493 2.346924 3.614112 4.796911 4.628839 31 C 5.593851 1.355670 4.073099 3.684499 3.622586 32 H 7.992784 6.875024 6.525127 4.707906 3.122795 33 H 6.729544 3.346547 4.852764 4.245509 2.133539 34 H 4.077371 4.769268 5.746955 0.978828 3.236105 35 H 2.858916 2.265077 6.244360 3.361191 4.105573 36 H 2.451072 7.214323 10.600178 6.001775 6.792879 37 H 4.426913 8.677550 11.295238 6.500007 7.202525 38 H 6.776695 10.749514 12.580606 7.893524 8.701413 39 H 7.115673 9.692867 9.658485 5.725154 7.416443 40 H 4.911195 7.321498 7.915236 3.567414 5.592551 41 H 6.561699 4.514862 2.593015 2.248475 3.694288 42 H 8.887210 4.508559 2.599714 5.991347 6.008805 43 H 7.368382 2.559783 4.514116 5.766953 5.365665 44 H 4.108956 2.313030 6.127861 3.364892 2.072417 45 H 3.472616 3.844580 6.735667 2.717855 2.046437 46 H 4.221857 4.646649 5.538273 2.603946 5.144013 47 H 3.518549 4.379376 6.626895 3.933198 5.938422 48 H 4.646044 3.475289 4.927547 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428083 6.389143 0.000000 9 N 9.080895 11.158395 7.616916 0.000000 10 C 1.321595 1.358164 5.708379 9.846264 0.000000 11 C 2.203407 1.322025 5.621235 11.238228 2.086595 12 C 2.430438 3.594993 3.343563 9.958880 3.466709 13 C 3.268516 4.342280 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019265 5.690944 15 C 5.704368 6.833220 3.156385 10.327390 6.707126 16 C 4.710070 6.397476 1.304278 8.879969 5.967633 17 C 5.995479 8.000922 2.305009 7.760191 7.315948 18 C 5.206137 7.320031 1.376169 6.856137 6.510280 19 C 8.151382 10.288433 6.471241 1.163345 9.003677 20 C 5.573489 7.803276 2.454857 5.389480 6.795803 21 C 6.460429 8.717482 3.724406 4.831534 7.646237 22 C 7.173271 9.427684 4.867728 3.509034 8.248503 23 C 7.104945 9.308382 5.075075 2.592286 8.078891 24 C 6.306497 8.455392 4.238823 3.509326 7.274751 25 C 5.490387 7.664114 2.858259 4.832229 6.592967 26 C 3.957620 4.230529 4.394417 11.253337 4.541641 27 C 4.286477 4.257662 5.157166 11.402654 4.592800 28 C 5.350714 4.781399 6.512091 12.711645 5.403004 29 C 6.051372 5.254568 7.186047 13.809896 6.095221 30 C 5.823461 5.228188 6.663108 13.695451 6.055962 31 C 4.846478 4.735933 5.331370 12.482961 5.329584 32 H 2.100616 2.150656 6.333954 9.546196 1.081664 33 H 3.230938 2.150396 6.103622 12.181227 3.146719 34 H 3.242446 4.990821 1.872159 8.084274 4.356840 35 H 5.084437 6.085369 3.317765 10.924915 6.119029 36 H 6.859370 8.892603 3.348997 7.722076 8.169193 37 H 6.822558 9.040786 4.065990 5.637480 8.038243 38 H 7.993609 10.234013 5.828127 3.490047 9.040014 39 H 6.579155 8.605061 4.881076 3.490968 7.419620 40 H 5.108973 7.160986 2.511433 5.648299 6.179025 41 H 4.072614 4.328644 4.902458 10.587071 4.387710 42 H 6.988553 5.960155 8.262369 14.807788 6.902717 43 H 6.628565 5.918239 7.425754 14.614155 6.840101 44 H 3.262608 3.967646 4.052720 10.891568 4.125042 45 H 2.527140 4.201039 2.745384 9.134482 3.762452 46 H 5.590975 6.852761 2.959200 9.580333 6.575516 47 H 6.617592 7.836833 3.472902 10.541609 7.684864 48 H 6.029053 6.810069 4.157568 11.271060 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913771 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732610 4.781330 3.914692 4.691865 18 C 6.619171 4.331634 4.226597 3.661970 4.345316 19 C 10.280040 8.883218 8.850712 8.889017 9.228091 20 C 7.320531 5.299243 5.225585 4.916119 5.463736 21 C 8.294819 6.323208 6.462132 6.129663 6.763793 22 C 9.165993 7.399219 7.522829 7.323896 7.872014 23 C 9.168643 7.597672 7.555120 7.514636 7.902950 24 C 8.297183 6.772477 6.532924 6.569594 6.831159 25 C 7.330989 5.582349 5.284283 5.209801 5.523556 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529370 3.631774 3.688151 28 C 4.185277 4.691548 3.804255 4.784205 4.697730 29 C 4.494305 5.048775 4.347008 5.135729 5.138230 30 C 4.200967 4.366717 3.844402 4.425722 4.666323 31 C 3.552306 3.092133 2.557081 3.118733 3.625148 32 H 3.131220 4.453972 5.157564 6.595697 7.552470 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363963 2.663328 1.921355 2.472348 3.049194 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080988 5.685918 5.840155 4.953272 5.697678 37 H 8.534397 6.468450 6.753671 6.299217 7.052527 38 H 9.997442 8.253890 8.482751 8.257865 8.857811 39 H 8.553813 7.242112 6.880429 7.045117 7.164639 40 H 6.797468 5.117071 4.578751 4.582209 4.736056 41 H 3.863156 3.802518 2.722928 3.875168 3.838196 42 H 5.318324 6.093919 5.431328 6.189493 6.109575 43 H 4.864513 5.049450 4.694522 5.099557 5.379724 44 H 2.728042 1.090511 2.193497 2.811292 4.225931 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988114 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711548 3.507582 2.172297 1.092948 48 H 5.768990 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263866 1.428941 2.797195 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715644 10.202177 6.705159 27 C 4.868798 7.214354 6.516001 10.419260 7.308578 28 C 6.129118 8.515601 7.875302 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864773 8.201851 7.933825 12.641745 9.044876 31 C 4.513987 6.830118 6.574570 11.406491 7.713097 32 H 6.758223 7.926032 7.030332 8.799357 7.104467 33 H 5.676929 7.564176 7.156225 11.192526 8.008401 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332253 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631251 2.673439 3.409759 40 H 3.766931 4.026863 2.681370 4.593340 2.152986 41 H 4.889232 7.110346 6.236385 9.647088 6.839881 42 H 7.644925 10.048568 9.603978 13.824588 10.567637 43 H 6.510056 8.765634 8.639023 13.542158 9.826066 44 H 3.359455 5.080233 4.953284 9.799767 6.063456 45 H 2.558976 3.872411 3.486075 8.044663 4.415510 46 H 2.756285 4.797814 4.168874 8.518043 5.050298 47 H 2.702955 4.532699 4.421028 9.433051 5.596887 48 H 3.435156 5.726858 5.396926 10.189361 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999712 8.949289 7.849512 6.649637 27 C 8.627080 9.520707 9.268768 8.057581 6.989302 28 C 10.013377 10.905016 10.627659 9.395691 8.354503 29 C 10.780245 11.773019 11.622376 10.444197 9.319620 30 C 10.267454 11.363583 11.376930 10.291427 9.073736 31 C 8.911875 10.034648 10.110802 9.076654 7.824029 32 H 7.864013 8.295906 8.019428 7.269356 6.781762 33 H 9.012481 9.970215 10.029833 9.139202 8.090616 34 H 5.029980 5.920665 5.768062 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951736 8.568080 7.305830 6.341273 42 H 11.858815 12.839130 12.658988 11.461000 10.359975 43 H 11.003262 12.152270 12.248429 11.207984 9.956725 44 H 7.009023 8.164334 8.484994 7.726755 6.498032 45 H 5.334263 6.431818 6.740002 6.042427 4.861758 46 H 6.414796 7.393735 7.255766 6.089316 4.861988 47 H 6.811167 7.960488 8.092410 7.110136 5.798315 48 H 7.818128 8.910503 8.888988 7.764520 6.488352 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412822 6.188419 6.973844 7.048274 33 H 3.029091 3.507963 3.875452 3.858538 3.417128 34 H 3.192599 3.612334 4.998948 5.878802 5.632111 35 H 2.761831 4.048046 5.009091 5.062273 4.101936 36 H 7.271822 8.290020 9.587000 10.019008 9.199507 37 H 8.272374 9.073469 10.446845 11.099628 10.461879 38 H 9.975327 10.539745 11.925040 12.764318 12.310586 39 H 8.075404 8.097079 9.379272 10.520265 10.510322 40 H 5.840399 6.067574 7.410626 8.422305 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977384 4.907720 4.960111 4.030728 45 H 3.453170 4.465137 5.683973 6.108591 5.413745 46 H 3.330048 3.685520 4.786145 5.491312 5.257804 47 H 4.009233 4.748977 5.679657 6.002528 5.433626 48 H 2.665101 3.207614 3.966972 4.283603 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966284 4.162824 0.000000 34 H 4.428309 4.984726 4.935563 0.000000 35 H 2.822149 7.099984 4.714194 3.478506 0.000000 36 H 7.829288 8.731059 8.488423 5.171715 5.219331 37 H 9.082419 8.324435 9.186712 5.558866 6.815401 38 H 10.966865 9.044767 10.806470 6.942927 8.936757 39 H 9.374399 7.322477 9.420366 4.961585 8.060694 40 H 7.073844 6.434585 7.515171 2.703152 5.604245 41 H 3.371245 5.057965 4.092985 3.176180 4.531400 42 H 3.392061 7.731047 4.620599 6.934212 6.071465 43 H 2.137768 7.852772 3.940812 6.552823 4.572772 44 H 2.797193 5.163290 2.684545 3.641788 2.565130 45 H 4.096350 4.613392 3.793152 2.552759 3.055525 46 H 4.260152 7.309916 6.158307 2.615795 3.063792 47 H 4.433396 8.529697 6.745955 3.862673 2.517371 48 H 3.079702 7.765089 5.621470 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185551 8.732137 9.991789 7.243509 5.377676 42 H 11.087141 12.184152 13.834911 11.494841 9.443037 43 H 9.714823 11.114479 13.068565 11.478657 9.188327 44 H 5.966159 7.011625 8.965304 8.253362 6.074651 45 H 4.771184 5.428173 7.243880 6.627324 4.575096 46 H 5.814049 6.860940 8.424837 6.308780 3.967852 47 H 5.432720 7.011901 8.900545 7.515433 5.117069 48 H 6.732093 8.111674 9.907497 8.018156 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956717 4.509644 0.000000 45 H 4.539710 7.164217 6.067578 1.773178 0.000000 46 H 3.523863 6.455238 6.092840 4.758839 4.400455 47 H 4.916997 6.925787 6.014496 4.911580 4.844838 48 H 3.563058 5.188498 4.586300 4.420282 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717345026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173285839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000020 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1327 706. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000269 -0.000003016 -0.000001856 2 9 -0.000000337 -0.000001664 -0.000000835 3 9 0.000002182 0.000002616 0.000001253 4 8 0.000000706 0.000000590 0.000000533 5 7 -0.000002149 0.000000895 0.000000793 6 7 -0.000002116 0.000001377 0.000001364 7 7 -0.000002887 0.000002145 0.000001966 8 7 0.000000452 -0.000000916 -0.000000672 9 7 0.000000135 0.000001948 0.000001226 10 6 -0.000002681 0.000002313 0.000001971 11 6 -0.000002340 0.000001035 0.000001025 12 6 -0.000001472 -0.000000369 -0.000000028 13 6 0.000000094 -0.000000164 -0.000000186 14 6 0.000000787 -0.000001269 -0.000001021 15 6 0.000002310 -0.000001105 -0.000001159 16 6 0.000000456 -0.000001587 -0.000001034 17 6 -0.000000366 -0.000002545 -0.000001571 18 6 0.000000065 -0.000001378 -0.000000871 19 6 0.000000014 0.000001437 0.000000813 20 6 0.000000020 -0.000000701 -0.000000472 21 6 -0.000000684 -0.000001065 -0.000000581 22 6 -0.000000671 -0.000000415 -0.000000142 23 6 0.000000133 0.000000655 0.000000431 24 6 0.000000809 0.000001096 0.000000601 25 6 0.000000709 0.000000430 0.000000134 26 6 0.000000408 0.000000240 -0.000000068 27 6 0.000001211 0.000001277 0.000000561 28 6 0.000001389 0.000001598 0.000000835 29 6 0.000001167 0.000000876 0.000000300 30 6 0.000000454 -0.000000216 -0.000000189 31 6 0.000000038 -0.000000545 -0.000000241 32 1 -0.000003023 0.000003050 0.000002498 33 1 -0.000002282 0.000000698 0.000000874 34 1 0.000000583 0.000000432 0.000000207 35 1 0.000000333 -0.000001930 -0.000001359 36 1 -0.000000727 -0.000003157 -0.000001884 37 1 -0.000001303 -0.000001916 -0.000000961 38 1 -0.000001245 -0.000000704 -0.000000223 39 1 0.000001370 0.000001934 0.000000970 40 1 0.000001345 0.000000712 0.000000198 41 1 0.000001432 0.000001875 0.000000879 42 1 0.000001366 0.000001162 0.000000473 43 1 0.000000152 -0.000000799 -0.000000545 44 1 -0.000001885 -0.000000980 -0.000000371 45 1 -0.000001720 -0.000000665 -0.000000080 46 1 0.000002713 -0.000000423 -0.000000759 47 1 0.000002726 -0.000001914 -0.000001713 48 1 0.000002601 -0.000000950 -0.000001082 ------------------------------------------------------------------- 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 0.000000474 RMS 0.000000062 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= -2.55D-11 DEPred=-9.32D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00290 0.00325 0.00443 0.00715 Eigenvalues --- 0.00865 0.00961 0.01439 0.01561 0.01652 Eigenvalues --- 0.01807 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02153 0.02169 0.02179 0.02186 Eigenvalues --- 0.02196 0.02204 0.02216 0.02218 0.02226 Eigenvalues --- 0.02233 0.02241 0.02245 0.02289 0.02424 Eigenvalues --- 0.02482 0.02539 0.02821 0.03310 0.04667 Eigenvalues --- 0.04760 0.04891 0.05230 0.05435 0.05556 Eigenvalues --- 0.05635 0.06022 0.06147 0.06739 0.07205 Eigenvalues --- 0.07305 0.08469 0.08499 0.09341 0.12640 Eigenvalues --- 0.15074 0.15668 0.15747 0.15916 0.15981 Eigenvalues --- 0.15997 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16017 0.16090 0.16194 0.16883 0.18475 Eigenvalues --- 0.19292 0.20505 0.21154 0.22019 0.22116 Eigenvalues --- 0.22581 0.22934 0.23371 0.23601 0.23962 Eigenvalues --- 0.24175 0.24731 0.24953 0.24978 0.25025 Eigenvalues --- 0.25200 0.25389 0.25828 0.25950 0.26682 Eigenvalues --- 0.27182 0.28794 0.29585 0.30132 0.30487 Eigenvalues --- 0.31657 0.33434 0.34399 0.34478 0.34574 Eigenvalues --- 0.34605 0.34754 0.34903 0.34951 0.35291 Eigenvalues --- 0.35360 0.35390 0.35418 0.35437 0.35455 Eigenvalues --- 0.35659 0.35912 0.35965 0.36529 0.37185 Eigenvalues --- 0.40729 0.41321 0.42018 0.42302 0.42445 Eigenvalues --- 0.42904 0.43797 0.45371 0.46200 0.46473 Eigenvalues --- 0.46769 0.46997 0.47178 0.47324 0.47684 Eigenvalues --- 0.47913 0.48269 0.49579 0.50934 0.52453 Eigenvalues --- 0.52669 0.54144 0.54601 0.55981 0.59477 Eigenvalues --- 0.64061 0.67375 1.25928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.49305840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25252866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 -0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 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0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 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3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D85 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 -0.00000 -0.00000 -3.11525 D88 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D89 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00672 D92 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D95 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.10350 0.00000 0.00000 -0.00000 -0.00000 -3.10350 D102 0.03238 0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.664976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706137 2 9 0 -2.014573 10.796682 2.824245 3 9 0 2.463395 9.476728 0.053989 4 8 0 1.049185 8.394203 4.507037 5 7 0 1.083142 11.159724 5.095713 6 7 0 2.108400 10.875177 5.925212 7 7 0 2.701527 12.489227 4.454498 8 7 0 -0.529407 7.361512 6.476529 9 7 0 3.815042 4.264649 11.912759 10 6 0 3.051157 11.699291 5.502529 11 6 0 1.454760 12.114423 4.224615 12 6 0 -0.144499 10.404040 5.144506 13 6 0 -0.084153 9.167638 4.204675 14 6 0 -1.387672 8.321925 4.372470 15 6 0 -1.376575 7.099662 3.447252 16 6 0 -1.519659 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016168 4.736825 11.211175 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089850 6.417447 10.052385 22 6 0 0.857292 5.853077 10.892011 23 6 0 2.034607 5.316325 10.349439 24 6 0 2.251965 5.351355 8.964670 25 6 0 1.295249 5.915031 8.134226 26 6 0 0.062672 9.644584 2.768709 27 6 0 1.203445 9.323684 2.033164 28 6 0 1.350279 9.800751 0.738564 29 6 0 0.393803 10.599933 0.128333 30 6 0 -0.749701 10.926431 0.851601 31 6 0 -0.894280 10.448270 2.144984 32 1 0 4.024241 11.735301 5.973493 33 1 0 0.793892 12.501145 3.462031 34 1 0 0.850299 7.942219 5.352175 35 1 0 -2.242558 8.956608 4.125285 36 1 0 -2.739561 7.104302 8.979496 37 1 0 -0.985712 6.851969 10.484578 38 1 0 0.697498 5.832642 11.965094 39 1 0 3.163991 4.935045 8.549195 40 1 0 1.454699 5.937309 7.061546 41 1 0 1.972476 8.706361 2.480770 42 1 0 0.542962 10.955977 -0.885304 43 1 0 -1.530240 11.547967 0.425602 44 1 0 -0.974818 11.057157 4.873905 45 1 0 -0.276671 10.078846 6.177616 46 1 0 -0.498254 6.482902 3.650941 47 1 0 -2.273621 6.494579 3.601255 48 1 0 -1.346442 7.412665 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622067 4.241498 4.795986 0.000000 5 N 5.414149 3.858394 5.491498 2.827685 0.000000 6 N 5.917565 5.159561 6.045902 3.047686 1.349144 7 N 7.604054 5.269158 5.338196 4.416131 2.190411 8 N 2.553796 5.229272 7.394593 2.727142 4.351251 9 N 9.344871 12.619547 13.023945 8.918964 10.073603 10 C 7.198117 5.800821 5.913699 3.990301 2.080796 11 C 6.559108 3.966579 5.036755 3.752904 1.344753 12 C 4.052498 3.005820 5.794340 2.422952 1.442408 13 C 4.016692 2.878523 4.879931 1.405019 2.474861 14 C 2.853971 2.985704 5.900301 2.441640 3.831593 15 C 3.744791 3.803043 5.648897 2.946742 5.025110 16 C 1.735309 4.200122 7.172806 2.922510 4.250360 17 C 1.714951 6.302184 9.520448 4.940417 5.874493 18 C 2.541750 6.310320 8.754663 4.026180 5.293008 19 C 8.184145 11.505252 12.134868 7.886121 9.076845 20 C 3.979980 7.583735 9.424509 4.683724 5.987621 21 C 4.700482 8.667656 10.763186 5.996320 6.959432 22 C 6.075093 9.888159 11.540066 6.874740 7.861844 23 C 6.759628 10.151783 11.112564 6.676679 7.915316 24 C 6.290320 9.249852 9.821590 5.529566 7.076167 25 C 4.973020 7.936078 8.907327 4.400380 6.065011 26 C 5.254782 2.375996 3.627857 2.357635 2.958370 27 C 6.423553 3.626454 2.351176 2.647221 3.572775 28 C 7.602477 4.082177 1.346350 4.033661 4.571971 29 C 7.848386 3.620348 2.355913 4.946495 5.046128 30 C 6.926489 2.346925 3.614112 4.796914 4.628846 31 C 5.593848 1.355670 4.073099 3.684500 3.622591 32 H 7.992778 6.875030 6.525175 4.707906 3.122795 33 H 6.729560 3.346557 4.852740 4.245489 2.133539 34 H 4.077372 4.769264 5.746961 0.978828 3.236098 35 H 2.858917 2.265072 6.244354 3.361191 4.105573 36 H 2.451071 7.214319 10.600180 6.001778 6.792884 37 H 4.426912 8.677558 11.295259 6.500022 7.202554 38 H 6.776694 10.749519 12.580627 7.893535 8.701433 39 H 7.115674 9.692851 9.658480 5.725140 7.416408 40 H 4.911197 7.321481 7.915226 3.567393 5.592511 41 H 6.561700 4.514861 2.593015 2.248481 3.694297 42 H 8.887206 4.508560 2.599714 5.991351 6.008816 43 H 7.368377 2.559784 4.514116 5.766955 5.365671 44 H 4.108971 2.313017 6.127858 3.364893 2.072418 45 H 3.472619 3.844566 6.735674 2.717858 2.046436 46 H 4.221852 4.646649 5.538268 2.603947 5.144011 47 H 3.518541 4.379376 6.626886 3.933199 5.938421 48 H 4.646039 3.475292 4.927537 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428072 6.389131 0.000000 9 N 9.080883 11.158372 7.616916 0.000000 10 C 1.321595 1.358164 5.708366 9.846242 0.000000 11 C 2.203407 1.322025 5.621228 11.238214 2.086595 12 C 2.430437 3.594993 3.343564 9.958883 3.466709 13 C 3.268521 4.342278 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704371 6.833217 3.156386 10.327391 6.707127 16 C 4.710063 6.397471 1.304278 8.879969 5.967625 17 C 5.995473 8.000923 2.305009 7.760191 7.315942 18 C 5.206128 7.320024 1.376169 6.856137 6.510269 19 C 8.151370 10.288412 6.471241 1.163345 9.003655 20 C 5.573478 7.803264 2.454857 5.389480 6.795788 21 C 6.460435 8.717490 3.724408 4.831534 7.646240 22 C 7.173274 9.427686 4.867730 3.509034 8.248502 23 C 7.104933 9.308363 5.075075 2.592286 8.078871 24 C 6.306468 8.455352 4.238822 3.509326 7.274711 25 C 5.490356 7.664076 2.858257 4.832229 6.592928 26 C 3.957635 4.230535 4.394417 11.253339 4.541655 27 C 4.286503 4.257671 5.157168 11.402661 4.592824 28 C 5.350743 4.781416 6.512093 12.711653 5.403036 29 C 6.051396 5.254590 7.186047 13.809902 6.095251 30 C 5.823477 5.228208 6.663106 13.695453 6.055985 31 C 4.846489 4.735946 5.331368 12.482961 5.329599 32 H 2.100616 2.150656 6.333939 9.546166 1.081663 33 H 3.230938 2.150396 6.103617 12.181216 3.146720 34 H 3.242443 4.990807 1.872159 8.084275 4.356831 35 H 5.084435 6.085372 3.317765 10.924915 6.119030 36 H 6.859365 8.892607 3.348997 7.722078 8.169188 37 H 6.822577 9.040811 4.065994 5.637480 8.038262 38 H 7.993622 10.234027 5.828129 3.490046 9.040024 39 H 6.579114 8.605004 4.881073 3.490969 7.419564 40 H 5.108926 7.160929 2.511429 5.648299 6.178968 41 H 4.072643 4.328647 4.902461 10.587081 4.387734 42 H 6.988580 5.960180 8.262369 14.807796 6.902750 43 H 6.628578 5.918261 7.425751 14.614155 6.840122 44 H 3.262606 3.967648 4.052725 10.891574 4.125042 45 H 2.527136 4.201039 2.745384 9.134489 3.762449 46 H 5.590978 6.852754 2.959202 9.580335 6.575516 47 H 6.617592 7.836831 3.472903 10.541609 7.684863 48 H 6.029060 6.810069 4.157569 11.271062 6.880228 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811074 3.913770 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732619 4.781334 3.914692 4.691861 18 C 6.619169 4.331639 4.226599 3.661970 4.345315 19 C 10.280028 8.883221 8.850713 8.889017 9.228092 20 C 7.320526 5.299248 5.225587 4.916119 5.463735 21 C 8.294833 6.323226 6.462142 6.129666 6.763790 22 C 9.166002 7.399235 7.522838 7.323898 7.872012 23 C 9.168632 7.597675 7.555122 7.514637 7.902950 24 C 8.297153 6.772468 6.532918 6.569592 6.831163 25 C 7.330959 5.582339 5.284275 5.209799 5.523560 26 C 3.187111 2.502819 1.520209 2.534753 3.001413 27 C 3.557223 3.558731 2.529372 3.631771 3.688146 28 C 4.185277 4.691550 3.804255 4.784201 4.697724 29 C 4.494311 5.048775 4.347008 5.135725 5.138225 30 C 4.200975 4.366714 3.844400 4.425718 4.666319 31 C 3.552312 3.092128 2.557079 3.118729 3.625146 32 H 3.131220 4.453971 5.157568 6.595696 7.552473 33 H 1.080664 2.847656 3.526295 4.801458 5.821268 34 H 4.363949 2.663328 1.921355 2.472349 3.049196 35 H 4.863314 2.745127 2.170149 1.093048 2.158218 36 H 8.080998 5.685927 5.840159 4.953271 5.697673 37 H 8.534428 6.468479 6.753688 6.299222 7.052523 38 H 9.997462 8.253912 8.482763 8.257869 8.857807 39 H 8.553767 7.242094 6.880417 7.045113 7.164644 40 H 6.797420 5.117047 4.578734 4.582204 4.736064 41 H 3.863148 3.802524 2.722931 3.875166 3.838191 42 H 5.318331 6.093919 5.431328 6.189489 6.109569 43 H 4.864524 5.049445 4.694521 5.099553 5.379721 44 H 2.728047 1.090511 2.193498 2.811295 4.225933 45 H 3.309930 1.091117 2.181710 2.753116 4.188103 46 H 5.988105 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507581 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481915 3.717170 1.402986 26 C 3.850545 6.217407 5.715646 10.202180 6.705161 27 C 4.868798 7.214356 6.516004 10.419267 7.308583 28 C 6.129116 8.515602 7.875305 11.751345 8.693171 29 C 6.577125 8.977048 8.524011 12.809458 9.495018 30 C 5.864769 8.201849 7.933824 12.641747 9.044876 31 C 4.513984 6.830117 6.574569 11.406491 7.713096 32 H 6.758213 7.926021 7.030317 8.799329 7.104447 33 H 5.676930 7.564189 7.156228 11.192516 8.008399 34 H 2.412850 4.131837 3.108617 7.020928 3.706619 35 H 2.121047 4.272423 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631251 2.673439 3.409759 40 H 3.766928 4.026867 2.681371 4.593339 2.152986 41 H 4.889233 7.110350 6.236391 9.647097 6.839888 42 H 7.644921 10.048567 9.603979 13.824595 10.567640 43 H 6.510052 8.765630 8.639020 13.542159 9.826064 44 H 3.359461 5.080248 4.953294 9.799773 6.063465 45 H 2.558974 3.872418 3.486080 8.044669 4.415517 46 H 2.756285 4.797810 4.168873 8.518045 5.050298 47 H 2.702954 4.532692 4.421025 9.433051 5.596884 48 H 3.435156 5.726854 5.396925 10.189362 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849507 6.649630 27 C 8.627092 9.520720 9.268774 8.057579 6.989299 28 C 10.013390 10.905029 10.627667 9.395690 8.354500 29 C 10.780255 11.773029 11.622381 10.444194 9.319615 30 C 10.267461 11.363590 11.376932 10.291422 9.073730 31 C 8.911881 10.034654 10.110802 9.076647 7.824021 32 H 7.864011 8.295899 8.019401 7.269310 6.781718 33 H 9.012499 9.970227 10.029825 9.139174 8.090590 34 H 5.029988 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524509 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174452 8.951751 8.568089 7.305830 6.341272 42 H 11.858826 12.839142 12.658994 11.460998 10.359971 43 H 11.003267 12.152275 12.248429 11.207977 9.956718 44 H 7.009046 8.164354 8.485001 7.726750 6.498026 45 H 5.334284 6.431837 6.740009 6.042421 4.861750 46 H 6.414793 7.393733 7.255767 6.089321 4.861993 47 H 6.811159 7.960481 8.092409 7.110142 5.798321 48 H 7.818126 8.910502 8.888989 7.764523 6.488355 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507791 5.412852 6.188460 6.973881 7.048302 33 H 3.029078 3.507941 3.875431 3.858525 3.417125 34 H 3.192600 3.612338 4.998953 5.878805 5.632112 35 H 2.761828 4.048043 5.009085 5.062266 4.101930 36 H 7.271824 8.290023 9.587001 10.019006 9.199505 37 H 8.272390 9.073488 10.446864 11.099644 10.461892 38 H 9.975340 10.539763 11.925058 12.764333 12.310597 39 H 8.075392 8.097071 9.379265 10.520257 10.510311 40 H 5.840384 6.067561 7.410614 8.422292 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739269 3.977381 4.907716 4.960103 4.030719 45 H 3.453170 4.465142 5.683976 6.108591 5.413740 46 H 3.330046 3.685516 4.786140 5.491309 5.257802 47 H 4.009231 4.748972 5.679650 6.002522 5.433621 48 H 2.665099 3.207607 3.966963 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364414 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984718 4.935547 0.000000 35 H 2.822144 7.099984 4.714199 3.478506 0.000000 36 H 7.829287 8.731049 8.488440 5.171717 5.219331 37 H 9.082431 8.324448 9.186748 5.558880 6.815407 38 H 10.966875 9.044771 10.806494 6.942937 8.936762 39 H 9.374387 7.322414 9.420322 4.961573 8.060690 40 H 7.073829 6.434525 7.515126 2.703131 5.604240 41 H 3.371245 5.057996 4.092959 3.176187 4.531398 42 H 3.392061 7.731089 4.620588 6.934215 6.071458 43 H 2.137768 7.852798 3.940817 6.552824 4.572766 44 H 2.797184 5.163289 2.684553 3.641789 2.565132 45 H 4.096343 4.613388 3.793156 2.552761 3.055518 46 H 4.260151 7.309918 6.158293 2.615798 3.063792 47 H 4.433394 8.529697 6.745950 3.862674 2.517371 48 H 3.079701 7.765098 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185556 8.732159 9.991809 7.243502 5.377663 42 H 11.087139 12.184168 13.834926 11.494834 9.443026 43 H 9.714819 11.114490 13.068574 11.478645 9.188313 44 H 5.966176 7.011660 8.965331 8.253348 6.074633 45 H 4.771192 5.428204 7.243906 6.627310 4.575075 46 H 5.814043 6.860935 8.424833 6.308787 3.967862 47 H 5.432710 7.011888 8.900534 7.515443 5.117083 48 H 6.732088 8.111672 9.907496 8.018160 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956709 4.509632 0.000000 45 H 4.539719 7.164216 6.067570 1.773178 0.000000 46 H 3.523858 6.455235 6.092839 4.758840 4.400455 47 H 4.916992 6.925780 6.014492 4.911582 4.844834 48 H 3.563051 5.188491 4.586299 4.420282 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716902785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172843693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 4.55D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000003031 -0.000001888 2 9 -0.000000642 -0.000001502 -0.000001052 3 9 0.000002132 0.000002647 0.000001295 4 8 0.000000589 0.000000923 0.000000085 5 7 -0.000002016 0.000000760 0.000000713 6 7 -0.000002164 0.000001451 0.000001402 7 7 -0.000002839 0.000002168 0.000001755 8 7 0.000000315 -0.000000770 -0.000000770 9 7 0.000000101 0.000001968 0.000001214 10 6 -0.000002751 0.000002184 0.000002030 11 6 -0.000002450 0.000001202 0.000001288 12 6 -0.000001410 -0.000000500 0.000000029 13 6 0.000000113 -0.000000075 -0.000000114 14 6 0.000000722 -0.000001358 -0.000000838 15 6 0.000002290 -0.000001095 -0.000001050 16 6 0.000000338 -0.000001742 -0.000001231 17 6 -0.000000447 -0.000002504 -0.000001617 18 6 -0.000000024 -0.000001469 -0.000000753 19 6 0.000000084 0.000001399 0.000000818 20 6 0.000000048 -0.000000665 -0.000000402 21 6 -0.000000710 -0.000001074 -0.000000544 22 6 -0.000000483 -0.000000463 -0.000000177 23 6 -0.000000012 0.000000723 0.000000483 24 6 0.000000763 0.000001065 0.000000624 25 6 0.000000857 0.000000355 0.000000115 26 6 0.000000613 0.000000099 0.000000183 27 6 0.000001221 0.000001239 0.000000583 28 6 0.000001343 0.000001641 0.000000770 29 6 0.000001137 0.000000859 0.000000388 30 6 0.000000533 -0.000000227 -0.000000259 31 6 0.000000179 -0.000000474 -0.000000491 32 1 -0.000002961 0.000003066 0.000002485 33 1 -0.000002284 0.000000713 0.000000890 34 1 0.000000551 0.000000408 0.000000251 35 1 0.000000368 -0.000002032 -0.000001289 36 1 -0.000000649 -0.000003149 -0.000001859 37 1 -0.000001311 -0.000001863 -0.000000976 38 1 -0.000001233 -0.000000678 -0.000000244 39 1 0.000001345 0.000001916 0.000000982 40 1 0.000001302 0.000000695 0.000000185 41 1 0.000001483 0.000001814 0.000000957 42 1 0.000001356 0.000001147 0.000000533 43 1 0.000000157 -0.000000814 -0.000000534 44 1 -0.000001775 -0.000001040 -0.000000288 45 1 -0.000001677 -0.000000562 -0.000000067 46 1 0.000002703 -0.000000436 -0.000000779 47 1 0.000002721 -0.000001958 -0.000001748 48 1 0.000002596 -0.000000957 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000079 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= 3.09D-11 DEPred=-7.66D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00300 0.00343 0.00471 0.00655 Eigenvalues --- 0.00871 0.00969 0.01481 0.01553 0.01651 Eigenvalues --- 0.01806 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02169 0.02180 0.02186 Eigenvalues --- 0.02196 0.02204 0.02216 0.02221 0.02228 Eigenvalues --- 0.02233 0.02240 0.02247 0.02288 0.02420 Eigenvalues --- 0.02485 0.02563 0.02819 0.03328 0.04679 Eigenvalues --- 0.04762 0.04911 0.05227 0.05439 0.05550 Eigenvalues --- 0.05636 0.06015 0.06146 0.06728 0.07206 Eigenvalues --- 0.07243 0.08453 0.08488 0.09367 0.12594 Eigenvalues --- 0.14882 0.15684 0.15727 0.15907 0.15980 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16017 0.16091 0.16184 0.16840 0.18444 Eigenvalues --- 0.19145 0.20543 0.21145 0.22012 0.22098 Eigenvalues --- 0.22567 0.22939 0.23361 0.23617 0.23954 Eigenvalues --- 0.24178 0.24721 0.24952 0.24967 0.25021 Eigenvalues --- 0.25198 0.25433 0.25827 0.26026 0.26716 Eigenvalues --- 0.27794 0.28758 0.29599 0.30146 0.30461 Eigenvalues --- 0.31669 0.33444 0.34382 0.34472 0.34537 Eigenvalues --- 0.34598 0.34759 0.34894 0.34974 0.35292 Eigenvalues --- 0.35359 0.35389 0.35422 0.35437 0.35453 Eigenvalues --- 0.35662 0.35912 0.35963 0.36534 0.37143 Eigenvalues --- 0.40588 0.41326 0.42141 0.42297 0.42442 Eigenvalues --- 0.42893 0.43769 0.45372 0.46075 0.46462 Eigenvalues --- 0.46697 0.46957 0.47146 0.47311 0.47665 Eigenvalues --- 0.47917 0.48204 0.49485 0.50739 0.52314 Eigenvalues --- 0.52600 0.54165 0.54512 0.55959 0.59426 Eigenvalues --- 0.63983 0.67349 1.25872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.39319499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37247741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 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 2.62010 -0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00001 0.00001 3.14062 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 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0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.215798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706141 2 9 0 -2.014575 10.796675 2.824235 3 9 0 2.463415 9.476739 0.054008 4 8 0 1.049184 8.394201 4.507038 5 7 0 1.083133 11.159729 5.095710 6 7 0 2.108404 10.875181 5.925193 7 7 0 2.701499 12.489250 4.454488 8 7 0 -0.529409 7.361504 6.476527 9 7 0 3.815040 4.264636 11.912755 10 6 0 3.051150 11.699305 5.502506 11 6 0 1.454732 12.114441 4.224619 12 6 0 -0.144502 10.404036 5.144510 13 6 0 -0.084155 9.167635 4.204678 14 6 0 -1.387672 8.321920 4.372470 15 6 0 -1.376572 7.099658 3.447252 16 6 0 -1.519660 7.874141 5.799958 17 6 0 -2.201428 7.296652 8.061839 18 6 0 -0.888154 7.035744 7.764558 19 6 0 3.016166 4.736814 11.211171 20 6 0 0.111804 6.450758 8.664153 21 6 0 -0.089836 6.417471 10.052387 22 6 0 0.857305 5.853098 10.892013 23 6 0 2.034605 5.316317 10.349436 24 6 0 2.251949 5.351320 8.964665 25 6 0 1.295234 5.914999 8.134221 26 6 0 0.062675 9.644584 2.768713 27 6 0 1.203453 9.323689 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128340 30 6 0 -0.749691 10.926430 0.851601 31 6 0 -0.894276 10.448267 2.144983 32 1 0 4.024239 11.735317 5.973457 33 1 0 0.793851 12.501166 3.462048 34 1 0 0.850297 7.942214 5.352175 35 1 0 -2.242559 8.956601 4.125284 36 1 0 -2.739556 7.104313 8.979503 37 1 0 -0.985686 6.852016 10.484582 38 1 0 0.697523 5.832684 11.965098 39 1 0 3.163963 4.934987 8.549187 40 1 0 1.454673 5.937257 7.061540 41 1 0 1.972484 8.706368 2.480784 42 1 0 0.542983 10.955983 -0.885296 43 1 0 -1.530229 11.547963 0.425598 44 1 0 -0.974826 11.057147 4.873915 45 1 0 -0.276666 10.078840 6.177621 46 1 0 -0.498251 6.482898 3.650941 47 1 0 -2.273618 6.494573 3.601252 48 1 0 -1.346437 7.412661 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622064 4.241501 4.795979 0.000000 5 N 5.414143 3.858394 5.491484 2.827690 0.000000 6 N 5.917569 5.159560 6.045865 3.047683 1.349144 7 N 7.604048 5.269146 5.338177 4.416145 2.190411 8 N 2.553796 5.229278 7.394591 2.727142 4.351259 9 N 9.344871 12.619554 13.023931 8.918963 10.073615 10 C 7.198119 5.800814 5.913659 3.990305 2.080796 11 C 6.559096 3.966570 5.036755 3.752921 1.344753 12 C 4.052489 3.005831 5.794336 2.422952 1.442408 13 C 4.016688 2.878527 4.879930 1.405019 2.474861 14 C 2.853971 2.985708 5.900305 2.441639 3.831594 15 C 3.744797 3.803043 5.648904 2.946741 5.025111 16 C 1.735309 4.200127 7.172807 2.922510 4.250363 17 C 1.714952 6.302188 9.520446 4.940415 5.874489 18 C 2.541750 6.310326 8.754659 4.026179 5.293011 19 C 8.184144 11.505258 12.134855 7.886120 9.076856 20 C 3.979980 7.583741 9.424502 4.683723 5.987627 21 C 4.700483 8.667655 10.763169 5.996309 6.959419 22 C 6.075093 9.888159 11.540048 6.874731 7.861835 23 C 6.759627 10.151790 11.112553 6.676678 7.915326 24 C 6.290318 9.249865 9.821589 5.529575 7.076196 25 C 4.973019 7.936091 8.907328 4.400391 6.065041 26 C 5.254781 2.375997 3.627857 2.357633 2.958364 27 C 6.423553 3.626455 2.351176 2.647216 3.572764 28 C 7.602478 4.082177 1.346350 4.033656 4.571958 29 C 7.848389 3.620348 2.355913 4.946491 5.046116 30 C 6.926492 2.346924 3.614112 4.796911 4.628837 31 C 5.593850 1.355670 4.073099 3.684499 3.622585 32 H 7.992784 6.875022 6.525123 4.707908 3.122795 33 H 6.729540 3.346543 4.852766 4.245511 2.133539 34 H 4.077370 4.769268 5.746955 0.978828 3.236107 35 H 2.858916 2.265077 6.244360 3.361191 4.105573 36 H 2.451072 7.214323 10.600178 6.001774 6.792878 37 H 4.426913 8.677549 11.295236 6.500005 7.202523 38 H 6.776696 10.749514 12.580603 7.893522 8.701413 39 H 7.115673 9.692870 9.658486 5.725157 7.416452 40 H 4.911194 7.321501 7.915238 3.567418 5.592561 41 H 6.561698 4.514862 2.593015 2.248474 3.694288 42 H 8.887210 4.508559 2.599714 5.991347 6.008803 43 H 7.368382 2.559783 4.514116 5.766953 5.365663 44 H 4.108952 2.313031 6.127862 3.364892 2.072417 45 H 3.472615 3.844582 6.735667 2.717855 2.046437 46 H 4.221858 4.646650 5.538274 2.603946 5.144014 47 H 3.518551 4.379376 6.626895 3.933198 5.938422 48 H 4.646045 3.475289 4.927547 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428086 6.389146 0.000000 9 N 9.080903 11.158404 7.616915 0.000000 10 C 1.321595 1.358164 5.708383 9.846275 0.000000 11 C 2.203408 1.322025 5.621238 11.238235 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268516 4.342281 2.936266 9.932651 4.233656 14 C 4.599200 5.839066 2.466996 10.019264 5.690945 15 C 5.704369 6.833220 3.156384 10.327387 6.707126 16 C 4.710072 6.397477 1.304278 8.879968 5.967634 17 C 5.995480 8.000922 2.305009 7.760191 7.315949 18 C 5.206140 7.320034 1.376169 6.856137 6.510284 19 C 8.151389 10.288442 6.471240 1.163345 9.003686 20 C 5.573494 7.803281 2.454857 5.389480 6.795809 21 C 6.460431 8.717484 3.724406 4.831534 7.646240 22 C 7.173274 9.427687 4.867728 3.509034 8.248507 23 C 7.104952 9.308390 5.075075 2.592286 8.078900 24 C 6.306507 8.455403 4.238823 3.509326 7.274764 25 C 5.490396 7.664124 2.858259 4.832229 6.592978 26 C 3.957619 4.230527 4.394417 11.253337 4.541639 27 C 4.286475 4.257662 5.157166 11.402654 4.592798 28 C 5.350712 4.781397 6.512091 12.711644 5.403001 29 C 6.051369 5.254565 7.186047 13.809896 6.095217 30 C 5.823458 5.228185 6.663109 13.695451 6.055959 31 C 4.846477 4.735930 5.331371 12.482962 5.329582 32 H 2.100616 2.150656 6.333958 9.546208 1.081664 33 H 3.230938 2.150396 6.103624 12.181233 3.146720 34 H 3.242449 4.990825 1.872159 8.084274 4.356844 35 H 5.084438 6.085368 3.317765 10.924914 6.119029 36 H 6.859371 8.892603 3.348997 7.722076 8.169194 37 H 6.822557 9.040784 4.065990 5.637480 8.038242 38 H 7.993611 10.234014 5.828127 3.490046 9.040016 39 H 6.579168 8.605076 4.881076 3.490968 7.419636 40 H 5.108986 7.160999 2.511434 5.648299 6.179039 41 H 4.072613 4.328645 4.902457 10.587071 4.387709 42 H 6.988550 5.960151 8.262369 14.807788 6.902713 43 H 6.628562 5.918235 7.425754 14.614155 6.840097 44 H 3.262608 3.967645 4.052720 10.891570 4.125042 45 H 2.527141 4.201039 2.745385 9.134484 3.762452 46 H 5.590976 6.852762 2.959198 9.580330 6.575518 47 H 6.617593 7.836833 3.472901 10.541605 7.684865 48 H 6.029053 6.810068 4.157567 11.271057 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544942 1.562865 0.000000 15 C 5.811079 3.913771 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162601 4.732609 4.781330 3.914692 4.691866 18 C 6.619172 4.331634 4.226596 3.661970 4.345316 19 C 10.280047 8.883220 8.850712 8.889016 9.228089 20 C 7.320535 5.299244 5.225585 4.916119 5.463735 21 C 8.294820 6.323207 6.462131 6.129663 6.763792 22 C 9.165995 7.399219 7.522829 7.323895 7.872013 23 C 9.168649 7.597673 7.555120 7.514636 7.902948 24 C 8.297192 6.772481 6.532926 6.569594 6.831156 25 C 7.330996 5.582353 5.284285 5.209801 5.523554 26 C 3.187112 2.502819 1.520209 2.534755 3.001416 27 C 3.557227 3.558728 2.529370 3.631774 3.688151 28 C 4.185276 4.691548 3.804255 4.784205 4.697730 29 C 4.494303 5.048775 4.347008 5.135729 5.138231 30 C 4.200964 4.366717 3.844402 4.425722 4.666323 31 C 3.552304 3.092133 2.557081 3.118733 3.625148 32 H 3.131220 4.453972 5.157565 6.595698 7.552471 33 H 1.080664 2.847655 3.526304 4.801459 5.821275 34 H 4.363966 2.663328 1.921355 2.472348 3.049193 35 H 4.863310 2.745129 2.170150 1.093048 2.158217 36 H 8.080987 5.685916 5.840155 4.953272 5.697679 37 H 8.534395 6.468447 6.753669 6.299216 7.052527 38 H 9.997442 8.253889 8.482749 8.257865 8.857810 39 H 8.553825 7.242117 6.880432 7.045116 7.164636 40 H 6.797479 5.117077 4.578754 4.582209 4.736053 41 H 3.863157 3.802518 2.722928 3.875168 3.838197 42 H 5.318321 6.093919 5.431328 6.189493 6.109575 43 H 4.864510 5.049450 4.694523 5.099557 5.379724 44 H 2.728041 1.090511 2.193498 2.811291 4.225931 45 H 3.309928 1.091117 2.181710 2.753121 4.188107 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711548 3.507582 2.172296 1.092948 48 H 5.768989 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716932 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868798 7.214353 6.516001 10.419260 7.308578 28 C 6.129118 8.515601 7.875302 11.751337 8.693166 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864773 8.201851 7.933825 12.641745 9.044877 31 C 4.513987 6.830118 6.574570 11.406491 7.713097 32 H 6.758225 7.926034 7.030337 8.799369 7.104475 33 H 5.676928 7.564175 7.156225 11.192531 8.008403 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766931 4.026863 2.681370 4.593339 2.152986 41 H 4.889232 7.110345 6.236385 9.647087 6.839880 42 H 7.644925 10.048568 9.603978 13.824587 10.567637 43 H 6.510056 8.765634 8.639023 13.542159 9.826066 44 H 3.359454 5.080230 4.953283 9.799768 6.063456 45 H 2.558977 3.872410 3.486075 8.044664 4.415511 46 H 2.756285 4.797814 4.168873 8.518040 5.050297 47 H 2.702955 4.532700 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968026 8.999712 8.949289 7.849514 6.649638 27 C 8.627078 9.520706 9.268768 8.057582 6.989304 28 C 10.013376 10.905015 10.627659 9.395692 8.354504 29 C 10.780244 11.773018 11.622376 10.444198 9.319621 30 C 10.267453 11.363582 11.376930 10.291429 9.073738 31 C 8.911874 10.034648 10.110802 9.076656 7.824031 32 H 7.864017 8.295912 8.019438 7.269371 6.781775 33 H 9.012481 9.970216 10.029837 9.139209 8.090623 34 H 5.029979 5.920664 5.768062 4.661271 3.470930 35 H 6.797938 8.064088 8.383667 7.524512 6.151334 36 H 2.940042 4.261531 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174435 8.951734 8.568080 7.305830 6.341274 42 H 11.858814 12.839129 12.658988 11.461001 10.359976 43 H 11.003262 12.152270 12.248430 11.207985 9.956727 44 H 7.009022 8.164333 8.484995 7.726758 6.498035 45 H 5.334262 6.431818 6.740003 6.042430 4.861762 46 H 6.414795 7.393734 7.255763 6.089313 4.861985 47 H 6.811167 7.960488 8.092408 7.110132 5.798312 48 H 7.818127 8.910502 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507772 5.412819 6.188416 6.973839 7.048270 33 H 3.029091 3.507964 3.875453 3.858537 3.417126 34 H 3.192599 3.612334 4.998948 5.878802 5.632111 35 H 2.761831 4.048046 5.009091 5.062273 4.101936 36 H 7.271821 8.290020 9.587000 10.019007 9.199507 37 H 8.272372 9.073466 10.446843 11.099626 10.461877 38 H 9.975325 10.539743 11.925038 12.764316 12.310584 39 H 8.075406 8.097081 9.379274 10.520267 10.510324 40 H 5.840402 6.067577 7.410628 8.422307 8.265253 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739274 3.977384 4.907722 4.960112 4.030730 45 H 3.453170 4.465136 5.683972 6.108591 5.413746 46 H 3.330048 3.685520 4.786145 5.491313 5.257804 47 H 4.009233 4.748977 5.679658 6.002529 5.433626 48 H 2.665101 3.207614 3.966972 4.283603 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364394 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984730 4.935565 0.000000 35 H 2.822149 7.099984 4.714192 3.478506 0.000000 36 H 7.829288 8.731061 8.488421 5.171714 5.219331 37 H 9.082417 8.324435 9.186709 5.558864 6.815401 38 H 10.966864 9.044770 10.806469 6.942925 8.936757 39 H 9.374402 7.322496 9.420376 4.961588 8.060694 40 H 7.073847 6.434601 7.515179 2.703155 5.604245 41 H 3.371245 5.057964 4.092987 3.176180 4.531400 42 H 3.392061 7.731042 4.620598 6.934212 6.071465 43 H 2.137768 7.852768 3.940809 6.552823 4.572772 44 H 2.797194 5.163290 2.684544 3.641788 2.565130 45 H 4.096351 4.613392 3.793152 2.552759 3.055527 46 H 4.260153 7.309918 6.158308 2.615794 3.063792 47 H 4.433396 8.529698 6.745954 3.862672 2.517371 48 H 3.079702 7.765089 5.621469 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185551 8.732134 9.991786 7.243511 5.377678 42 H 11.087140 12.184150 13.834909 11.494843 9.443039 43 H 9.714823 11.114478 13.068564 11.478659 9.188329 44 H 5.966156 7.011621 8.965302 8.253366 6.074656 45 H 4.771182 5.428169 7.243879 6.627329 4.575102 46 H 5.814049 6.860939 8.424835 6.308776 3.967848 47 H 5.432721 7.011902 8.900544 7.515428 5.117064 48 H 6.732094 8.111674 9.907496 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956718 4.509645 0.000000 45 H 4.539709 7.164217 6.067579 1.773178 0.000000 46 H 3.523864 6.455239 6.092841 4.758839 4.400456 47 H 4.916997 6.925788 6.014496 4.911580 4.844839 48 H 3.563059 5.188499 4.586301 4.420282 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716925308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172866100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000020 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2792 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000322 -0.000003004 -0.000001843 2 9 -0.000000305 -0.000001677 -0.000000839 3 9 0.000002198 0.000002611 0.000001238 4 8 0.000000699 0.000000594 0.000000557 5 7 -0.000002208 0.000000776 0.000000918 6 7 -0.000002204 0.000001450 0.000001228 7 7 -0.000002708 0.000002199 0.000001991 8 7 0.000000421 -0.000000923 -0.000000651 9 7 0.000000124 0.000001956 0.000001214 10 6 -0.000002702 0.000002332 0.000001946 11 6 -0.000002352 0.000000938 0.000001117 12 6 -0.000001429 -0.000000364 -0.000000052 13 6 0.000000100 -0.000000118 -0.000000216 14 6 0.000000795 -0.000001245 -0.000001029 15 6 0.000002306 -0.000001101 -0.000001156 16 6 0.000000507 -0.000001638 -0.000000982 17 6 -0.000000349 -0.000002552 -0.000001599 18 6 0.000000080 -0.000001364 -0.000000913 19 6 0.000000083 0.000001395 0.000000879 20 6 0.000000012 -0.000000685 -0.000000478 21 6 -0.000000708 -0.000001058 -0.000000590 22 6 -0.000000699 -0.000000401 -0.000000138 23 6 0.000000129 0.000000659 0.000000423 24 6 0.000000796 0.000001107 0.000000556 25 6 0.000000718 0.000000428 0.000000117 26 6 0.000000386 0.000000237 -0.000000076 27 6 0.000001197 0.000001275 0.000000588 28 6 0.000001425 0.000001571 0.000000862 29 6 0.000001164 0.000000895 0.000000251 30 6 0.000000418 -0.000000202 -0.000000165 31 6 0.000000034 -0.000000557 -0.000000194 32 1 -0.000003017 0.000003059 0.000002487 33 1 -0.000002311 0.000000728 0.000000831 34 1 0.000000593 0.000000422 0.000000216 35 1 0.000000328 -0.000001923 -0.000001364 36 1 -0.000000723 -0.000003152 -0.000001884 37 1 -0.000001300 -0.000001922 -0.000000965 38 1 -0.000001250 -0.000000707 -0.000000208 39 1 0.000001379 0.000001935 0.000000967 40 1 0.000001342 0.000000716 0.000000214 41 1 0.000001425 0.000001882 0.000000868 42 1 0.000001367 0.000001167 0.000000460 43 1 0.000000147 -0.000000795 -0.000000549 44 1 -0.000001905 -0.000000984 -0.000000379 45 1 -0.000001717 -0.000000660 -0.000000106 46 1 0.000002713 -0.000000425 -0.000000759 47 1 0.000002722 -0.000001920 -0.000001714 48 1 0.000002599 -0.000000953 -0.000001080 ------------------------------------------------------------------- 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 0.000000530 RMS 0.000000069 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= -3.64D-12 DEPred=-1.22D-11 R= 2.99D-01 Trust test= 2.99D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00289 0.00325 0.00443 0.00719 Eigenvalues --- 0.00865 0.00961 0.01451 0.01566 0.01653 Eigenvalues --- 0.01807 0.01898 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02153 0.02169 0.02179 0.02188 Eigenvalues --- 0.02197 0.02204 0.02216 0.02222 0.02226 Eigenvalues --- 0.02233 0.02241 0.02246 0.02289 0.02423 Eigenvalues --- 0.02482 0.02545 0.02820 0.03328 0.04674 Eigenvalues --- 0.04757 0.04894 0.05241 0.05435 0.05557 Eigenvalues --- 0.05635 0.06031 0.06223 0.06740 0.07205 Eigenvalues --- 0.07313 0.08465 0.08506 0.09337 0.12653 Eigenvalues --- 0.15103 0.15666 0.15742 0.15911 0.15979 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16017 0.16089 0.16188 0.16910 0.18504 Eigenvalues --- 0.19322 0.20500 0.21170 0.22015 0.22099 Eigenvalues --- 0.22584 0.22940 0.23376 0.23596 0.23966 Eigenvalues --- 0.24192 0.24731 0.24946 0.24979 0.25031 Eigenvalues --- 0.25205 0.25458 0.25827 0.26023 0.26647 Eigenvalues --- 0.27397 0.29002 0.29588 0.30131 0.30520 Eigenvalues --- 0.31688 0.33440 0.34396 0.34480 0.34587 Eigenvalues --- 0.34611 0.34752 0.34915 0.34956 0.35291 Eigenvalues --- 0.35360 0.35391 0.35418 0.35435 0.35454 Eigenvalues --- 0.35663 0.35912 0.35970 0.36528 0.37227 Eigenvalues --- 0.40601 0.41329 0.42198 0.42304 0.42419 Eigenvalues --- 0.42883 0.43777 0.45372 0.46230 0.46486 Eigenvalues --- 0.46811 0.46990 0.47179 0.47331 0.47703 Eigenvalues --- 0.47954 0.48288 0.49599 0.51031 0.52439 Eigenvalues --- 0.52614 0.54176 0.54639 0.56015 0.59443 Eigenvalues --- 0.64069 0.67421 1.25845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.52773067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25020330D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.086394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706137 2 9 0 -2.014573 10.796683 2.824245 3 9 0 2.463393 9.476726 0.053988 4 8 0 1.049185 8.394203 4.507036 5 7 0 1.083143 11.159723 5.095714 6 7 0 2.108399 10.875176 5.925216 7 7 0 2.701530 12.489222 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815044 4.264652 11.912759 10 6 0 3.051157 11.699288 5.502533 11 6 0 1.454764 12.114420 4.224616 12 6 0 -0.144499 10.404041 5.144506 13 6 0 -0.084154 9.167638 4.204675 14 6 0 -1.387672 8.321925 4.372470 15 6 0 -1.376575 7.099662 3.447251 16 6 0 -1.519659 7.874146 5.799958 17 6 0 -2.201431 7.296645 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016169 4.736828 11.211175 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089850 6.417446 10.052384 22 6 0 0.857292 5.853077 10.892011 23 6 0 2.034608 5.316327 10.349438 24 6 0 2.251967 5.351358 8.964670 25 6 0 1.295250 5.915034 8.134226 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203444 9.323684 2.033163 28 6 0 1.350278 9.800751 0.738563 29 6 0 0.393802 10.599933 0.128333 30 6 0 -0.749702 10.926432 0.851601 31 6 0 -0.894281 10.448271 2.144984 32 1 0 4.024240 11.735297 5.973500 33 1 0 0.793898 12.501141 3.462030 34 1 0 0.850298 7.942219 5.352174 35 1 0 -2.242559 8.956608 4.125284 36 1 0 -2.739561 7.104301 8.979495 37 1 0 -0.985714 6.851966 10.484577 38 1 0 0.697497 5.832640 11.965093 39 1 0 3.163993 4.935050 8.549195 40 1 0 1.454701 5.937313 7.061546 41 1 0 1.972475 8.706361 2.480769 42 1 0 0.542961 10.955977 -0.885305 43 1 0 -1.530240 11.547968 0.425602 44 1 0 -0.974817 11.057158 4.873905 45 1 0 -0.276672 10.078846 6.177615 46 1 0 -0.498254 6.482902 3.650940 47 1 0 -2.273622 6.494579 3.601255 48 1 0 -1.346443 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241498 4.795986 0.000000 5 N 5.414149 3.858395 5.491500 2.827683 0.000000 6 N 5.917563 5.159562 6.045907 3.047686 1.349144 7 N 7.604054 5.269161 5.338197 4.416128 2.190412 8 N 2.553796 5.229273 7.394593 2.727142 4.351249 9 N 9.344871 12.619547 13.023944 8.918963 10.073598 10 C 7.198116 5.800823 5.913704 3.990299 2.080797 11 C 6.559109 3.966582 5.036754 3.752901 1.344753 12 C 4.052499 3.005820 5.794341 2.422951 1.442408 13 C 4.016692 2.878523 4.879932 1.405019 2.474860 14 C 2.853971 2.985705 5.900301 2.441640 3.831593 15 C 3.744791 3.803043 5.648896 2.946743 5.025110 16 C 1.735309 4.200123 7.172805 2.922510 4.250359 17 C 1.714952 6.302184 9.520448 4.940417 5.874492 18 C 2.541750 6.310321 8.754663 4.026180 5.293007 19 C 8.184145 11.505251 12.134868 7.886121 9.076840 20 C 3.979980 7.583736 9.424509 4.683724 5.987618 21 C 4.700482 8.667657 10.763186 5.996320 6.959431 22 C 6.075093 9.888159 11.540066 6.874740 7.861842 23 C 6.759628 10.151783 11.112564 6.676679 7.915313 24 C 6.290320 9.249851 9.821589 5.529565 7.076162 25 C 4.973020 7.936077 8.907326 4.400379 6.065007 26 C 5.254782 2.375996 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647221 3.572776 28 C 7.602477 4.082177 1.346350 4.033661 4.571972 29 C 7.848386 3.620348 2.355913 4.946495 5.046130 30 C 6.926489 2.346925 3.614113 4.796914 4.628848 31 C 5.593849 1.355670 4.073099 3.684500 3.622592 32 H 7.992775 6.875032 6.525182 4.707905 3.122795 33 H 6.729562 3.346559 4.852736 4.245485 2.133539 34 H 4.077372 4.769264 5.746961 0.978828 3.236096 35 H 2.858917 2.265073 6.244354 3.361191 4.105574 36 H 2.451071 7.214319 10.600180 6.001778 6.792883 37 H 4.426912 8.677559 11.295259 6.500023 7.202553 38 H 6.776694 10.749519 12.580627 7.893536 8.701431 39 H 7.115675 9.692851 9.658479 5.725138 7.416402 40 H 4.911198 7.321480 7.915224 3.567391 5.592506 41 H 6.561700 4.514861 2.593015 2.248481 3.694298 42 H 8.887206 4.508560 2.599714 5.991351 6.008818 43 H 7.368378 2.559784 4.514116 5.766955 5.365673 44 H 4.108972 2.313017 6.127858 3.364892 2.072418 45 H 3.472619 3.844566 6.735675 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603947 5.144010 47 H 3.518540 4.379377 6.626885 3.933199 5.938420 48 H 4.646039 3.475292 4.927536 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389129 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846234 0.000000 11 C 2.203407 1.322025 5.621226 11.238208 2.086595 12 C 2.430437 3.594993 3.343564 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704371 6.833217 3.156386 10.327391 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967624 17 C 5.995469 8.000921 2.305009 7.760191 7.315939 18 C 5.206124 7.320022 1.376169 6.856137 6.510265 19 C 8.151364 10.288404 6.471241 1.163345 9.003647 20 C 5.573474 7.803260 2.454857 5.389480 6.795782 21 C 6.460431 8.717487 3.724408 4.831533 7.646235 22 C 7.173270 9.427682 4.867730 3.509034 8.248496 23 C 7.104927 9.308356 5.075075 2.592286 8.078864 24 C 6.306462 8.455344 4.238822 3.509326 7.274703 25 C 5.490350 7.664069 2.858257 4.832229 6.592921 26 C 3.957637 4.230536 4.394417 11.253339 4.541657 27 C 4.286507 4.257672 5.157168 11.402661 4.592828 28 C 5.350748 4.781418 6.512092 12.711653 5.403041 29 C 6.051401 5.254593 7.186047 13.809901 6.095256 30 C 5.823481 5.228212 6.663106 13.695453 6.055989 31 C 4.846492 4.735948 5.331368 12.482961 5.329602 32 H 2.100616 2.150656 6.333935 9.546156 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990803 1.872159 8.084274 4.356828 35 H 5.084435 6.085373 3.317765 10.924915 6.119030 36 H 6.859361 8.892605 3.348997 7.722078 8.169185 37 H 6.822575 9.040810 4.065994 5.637479 8.038259 38 H 7.993618 10.234024 5.828129 3.490046 9.040019 39 H 6.579107 8.604994 4.881073 3.490969 7.419555 40 H 5.108920 7.160921 2.511429 5.648299 6.178960 41 H 4.072646 4.328647 4.902461 10.587081 4.387736 42 H 6.988585 5.960184 8.262369 14.807795 6.902756 43 H 6.628581 5.918265 7.425751 14.614155 6.840127 44 H 3.262605 3.967649 4.052726 10.891573 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852752 2.959202 9.580336 6.575515 47 H 6.617592 7.836830 3.472903 10.541610 7.684863 48 H 6.029061 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811073 3.913770 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732619 4.781334 3.914692 4.691861 18 C 6.619168 4.331639 4.226599 3.661970 4.345315 19 C 10.280022 8.883220 8.850713 8.889017 9.228093 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294831 6.323226 6.462143 6.129666 6.763790 22 C 9.165999 7.399234 7.522838 7.323898 7.872012 23 C 9.168628 7.597674 7.555121 7.514637 7.902951 24 C 8.297147 6.772467 6.532917 6.569592 6.831164 25 C 7.330954 5.582337 5.284274 5.209799 5.523561 26 C 3.187111 2.502819 1.520209 2.534753 3.001413 27 C 3.557222 3.558732 2.529372 3.631771 3.688145 28 C 4.185277 4.691551 3.804256 4.784201 4.697723 29 C 4.494312 5.048775 4.347008 5.135725 5.138225 30 C 4.200977 4.366714 3.844401 4.425718 4.666320 31 C 3.552313 3.092129 2.557079 3.118730 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526293 4.801458 5.821267 34 H 4.363946 2.663327 1.921355 2.472349 3.049196 35 H 4.863315 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685927 5.840159 4.953271 5.697673 37 H 8.534428 6.468480 6.753689 6.299223 7.052523 38 H 9.997460 8.253913 8.482764 8.257869 8.857807 39 H 8.553760 7.242092 6.880415 7.045113 7.164645 40 H 6.797413 5.117045 4.578732 4.582204 4.736065 41 H 3.863146 3.802524 2.722931 3.875166 3.838190 42 H 5.318333 6.093919 5.431328 6.189489 6.109569 43 H 4.864527 5.049445 4.694521 5.099553 5.379721 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988103 4.210844 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868798 7.214356 6.516004 10.419266 7.308583 28 C 6.129116 8.515602 7.875304 11.751345 8.693171 29 C 6.577125 8.977048 8.524010 12.809457 9.495018 30 C 5.864769 8.201849 7.933824 12.641746 9.044876 31 C 4.513984 6.830117 6.574569 11.406490 7.713096 32 H 6.758211 7.926017 7.030312 8.799319 7.104441 33 H 5.676930 7.564190 7.156227 11.192511 8.008397 34 H 2.412850 4.131837 3.108617 7.020927 3.706619 35 H 2.121047 4.272423 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889233 7.110350 6.236390 9.647097 6.839887 42 H 7.644921 10.048567 9.603979 13.824594 10.567640 43 H 6.510052 8.765631 8.639020 13.542158 9.826064 44 H 3.359462 5.080249 4.953295 9.799772 6.063465 45 H 2.558973 3.872418 3.486080 8.044668 4.415516 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532691 4.421025 9.433052 5.596885 48 H 3.435156 5.726854 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849506 6.649629 27 C 8.627093 9.520720 9.268774 8.057578 6.989298 28 C 10.013390 10.905029 10.627666 9.395689 8.354499 29 C 10.780256 11.773030 11.622380 10.444193 9.319614 30 C 10.267462 11.363590 11.376931 10.291421 9.073729 31 C 8.911882 10.034654 10.110801 9.076647 7.824021 32 H 7.864005 8.295892 8.019391 7.269300 6.781709 33 H 9.012498 9.970225 10.029821 9.139169 8.090586 34 H 5.029989 5.920672 5.768063 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174452 8.951751 8.568089 7.305829 6.341271 42 H 11.858826 12.839142 12.658993 11.460998 10.359970 43 H 11.003268 12.152275 12.248429 11.207977 9.956717 44 H 7.009047 8.164354 8.485001 7.726749 6.498025 45 H 5.334284 6.431837 6.740008 6.042419 4.861748 46 H 6.414793 7.393733 7.255768 6.089322 4.861994 47 H 6.811159 7.960482 8.092410 7.110143 5.798322 48 H 7.818127 8.910502 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412857 6.188466 6.973888 7.048307 33 H 3.029076 3.507937 3.875427 3.858523 3.417125 34 H 3.192600 3.612338 4.998953 5.878805 5.632112 35 H 2.761828 4.048042 5.009085 5.062266 4.101930 36 H 7.271824 8.290023 9.587001 10.019006 9.199505 37 H 8.272391 9.073488 10.446865 11.099645 10.461893 38 H 9.975340 10.539763 11.925058 12.764334 12.310597 39 H 8.075391 8.097069 9.379264 10.520256 10.510310 40 H 5.840382 6.067559 7.410612 8.422291 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739269 3.977382 4.907716 4.960104 4.030719 45 H 3.453170 4.465142 5.683977 6.108591 5.413740 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748971 5.679650 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283596 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984715 4.935544 0.000000 35 H 2.822145 7.099984 4.714201 3.478506 0.000000 36 H 7.829287 8.731044 8.488442 5.171717 5.219331 37 H 9.082432 8.324444 9.186749 5.558881 6.815408 38 H 10.966875 9.044764 10.806493 6.942937 8.936762 39 H 9.374386 7.322403 9.420315 4.961572 8.060690 40 H 7.073828 6.434516 7.515120 2.703129 5.604240 41 H 3.371245 5.058000 4.092954 3.176186 4.531397 42 H 3.392061 7.731096 4.620586 6.934215 6.071458 43 H 2.137768 7.852803 3.940818 6.552823 4.572766 44 H 2.797184 5.163289 2.684555 3.641789 2.565133 45 H 4.096343 4.613387 3.793157 2.552761 3.055518 46 H 4.260151 7.309917 6.158291 2.615798 3.063792 47 H 4.433394 8.529697 6.745950 3.862675 2.517371 48 H 3.079702 7.765100 5.621459 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185556 8.732159 9.991809 7.243500 5.377661 42 H 11.087139 12.184169 13.834927 11.494832 9.443024 43 H 9.714820 11.114491 13.068575 11.478644 9.188312 44 H 5.966177 7.011661 8.965332 8.253346 6.074631 45 H 4.771192 5.428205 7.243906 6.627308 4.575072 46 H 5.814043 6.860935 8.424833 6.308789 3.967863 47 H 5.432710 7.011887 8.900534 7.515444 5.117085 48 H 6.732088 8.111672 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956709 4.509633 0.000000 45 H 4.539719 7.164216 6.067570 1.773178 0.000000 46 H 3.523857 6.455234 6.092839 4.758841 4.400454 47 H 4.916991 6.925780 6.014492 4.911583 4.844833 48 H 3.563051 5.188491 4.586299 4.420282 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717401128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173342059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.33D-15 for 1512. 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 3.11D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3049 1654. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000202 -0.000003025 -0.000001880 2 9 -0.000000599 -0.000001511 -0.000001063 3 9 0.000002160 0.000002644 0.000001271 4 8 0.000000586 0.000000902 0.000000038 5 7 -0.000001984 0.000000927 0.000000624 6 7 -0.000002076 0.000001405 0.000001458 7 7 -0.000002965 0.000002148 0.000001724 8 7 0.000000274 -0.000000798 -0.000000630 9 7 0.000000076 0.000001982 0.000001191 10 6 -0.000002740 0.000002131 0.000002103 11 6 -0.000002482 0.000001191 0.000001241 12 6 -0.000001432 -0.000000533 0.000000028 13 6 0.000000169 -0.000000059 -0.000000144 14 6 0.000000714 -0.000001373 -0.000000886 15 6 0.000002309 -0.000001060 -0.000001035 16 6 0.000000419 -0.000001759 -0.000001213 17 6 -0.000000406 -0.000002503 -0.000001613 18 6 0.000000060 -0.000001468 -0.000000851 19 6 0.000000214 0.000001323 0.000000928 20 6 0.000000031 -0.000000671 -0.000000379 21 6 -0.000000716 -0.000001050 -0.000000665 22 6 -0.000000531 -0.000000442 -0.000000158 23 6 -0.000000079 0.000000755 0.000000473 24 6 0.000000758 0.000001085 0.000000515 25 6 0.000000771 0.000000389 0.000000136 26 6 0.000000615 0.000000107 0.000000165 27 6 0.000001219 0.000001251 0.000000574 28 6 0.000001297 0.000001622 0.000000848 29 6 0.000001165 0.000000867 0.000000354 30 6 0.000000537 -0.000000223 -0.000000264 31 6 0.000000124 -0.000000497 -0.000000419 32 1 -0.000002958 0.000003073 0.000002491 33 1 -0.000002255 0.000000697 0.000000923 34 1 0.000000550 0.000000382 0.000000289 35 1 0.000000353 -0.000002017 -0.000001294 36 1 -0.000000648 -0.000003157 -0.000001855 37 1 -0.000001304 -0.000001875 -0.000000968 38 1 -0.000001227 -0.000000691 -0.000000224 39 1 0.000001370 0.000001907 0.000000990 40 1 0.000001310 0.000000696 0.000000201 41 1 0.000001476 0.000001819 0.000000948 42 1 0.000001352 0.000001148 0.000000533 43 1 0.000000149 -0.000000808 -0.000000540 44 1 -0.000001778 -0.000001026 -0.000000309 45 1 -0.000001685 -0.000000548 -0.000000042 46 1 0.000002702 -0.000000435 -0.000000777 47 1 0.000002710 -0.000001966 -0.000001747 48 1 0.000002596 -0.000000956 -0.000001090 ------------------------------------------------------------------- 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 0.000000559 RMS 0.000000075 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= 2.73D-12 DEPred=-1.09D-11 R=-2.51D-01 Trust test=-2.51D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00299 0.00335 0.00457 0.00665 Eigenvalues --- 0.00871 0.00967 0.01485 0.01558 0.01651 Eigenvalues --- 0.01807 0.01900 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02169 0.02180 0.02187 Eigenvalues --- 0.02197 0.02204 0.02216 0.02223 0.02228 Eigenvalues --- 0.02233 0.02240 0.02248 0.02289 0.02421 Eigenvalues --- 0.02484 0.02558 0.02821 0.03340 0.04685 Eigenvalues --- 0.04764 0.04904 0.05240 0.05440 0.05551 Eigenvalues --- 0.05636 0.06028 0.06230 0.06725 0.07206 Eigenvalues --- 0.07262 0.08464 0.08492 0.09370 0.12607 Eigenvalues --- 0.14893 0.15685 0.15735 0.15907 0.15979 Eigenvalues --- 0.15998 0.16000 0.16004 0.16005 0.16012 Eigenvalues --- 0.16017 0.16092 0.16177 0.16853 0.18473 Eigenvalues --- 0.19210 0.20528 0.21165 0.22012 0.22099 Eigenvalues --- 0.22574 0.22944 0.23361 0.23641 0.23958 Eigenvalues --- 0.24177 0.24727 0.24948 0.24971 0.25022 Eigenvalues --- 0.25195 0.25466 0.25830 0.26073 0.26674 Eigenvalues --- 0.27908 0.29129 0.29602 0.30152 0.30484 Eigenvalues --- 0.31689 0.33456 0.34387 0.34480 0.34554 Eigenvalues --- 0.34602 0.34762 0.34899 0.34978 0.35291 Eigenvalues --- 0.35359 0.35390 0.35415 0.35437 0.35453 Eigenvalues --- 0.35667 0.35912 0.35965 0.36541 0.37189 Eigenvalues --- 0.40657 0.41349 0.42180 0.42301 0.42469 Eigenvalues --- 0.42930 0.43768 0.45373 0.46155 0.46454 Eigenvalues --- 0.46739 0.46953 0.47146 0.47308 0.47687 Eigenvalues --- 0.47977 0.48244 0.49546 0.50828 0.52323 Eigenvalues --- 0.52641 0.54197 0.54633 0.55984 0.59477 Eigenvalues --- 0.63943 0.67363 1.25824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.99401513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37428182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.005608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984133 6.706141 2 9 0 -2.014575 10.796676 2.824236 3 9 0 2.463413 9.476737 0.054006 4 8 0 1.049184 8.394201 4.507038 5 7 0 1.083134 11.159729 5.095710 6 7 0 2.108404 10.875181 5.925194 7 7 0 2.701503 12.489248 4.454488 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815040 4.264637 11.912755 10 6 0 3.051151 11.699304 5.502507 11 6 0 1.454736 12.114439 4.224617 12 6 0 -0.144501 10.404037 5.144510 13 6 0 -0.084154 9.167636 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376572 7.099659 3.447252 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296650 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016166 4.736815 11.211172 20 6 0 0.111804 6.450758 8.664154 21 6 0 -0.089838 6.417466 10.052387 22 6 0 0.857303 5.853093 10.892013 23 6 0 2.034605 5.316318 10.349437 24 6 0 2.251952 5.351326 8.964666 25 6 0 1.295236 5.915005 8.134222 26 6 0 0.062674 9.644584 2.768712 27 6 0 1.203452 9.323688 2.033173 28 6 0 1.350292 9.800757 0.738574 29 6 0 0.393818 10.599936 0.128339 30 6 0 -0.749692 10.926430 0.851601 31 6 0 -0.894277 10.448268 2.144983 32 1 0 4.024240 11.735316 5.973460 33 1 0 0.793856 12.501163 3.462045 34 1 0 0.850297 7.942215 5.352175 35 1 0 -2.242559 8.956603 4.125284 36 1 0 -2.739556 7.104310 8.979502 37 1 0 -0.985691 6.852007 10.484582 38 1 0 0.697519 5.832675 11.965097 39 1 0 3.163968 4.934997 8.549189 40 1 0 1.454677 5.937267 7.061541 41 1 0 1.972483 8.706367 2.480783 42 1 0 0.542981 10.955981 -0.885297 43 1 0 -1.530230 11.547963 0.425598 44 1 0 -0.974825 11.057149 4.873913 45 1 0 -0.276666 10.078842 6.177620 46 1 0 -0.498251 6.482899 3.650942 47 1 0 -2.273618 6.494575 3.601253 48 1 0 -1.346438 7.412662 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241500 4.795980 0.000000 5 N 5.414145 3.858394 5.491485 2.827690 0.000000 6 N 5.917570 5.159560 6.045869 3.047684 1.349144 7 N 7.604049 5.269147 5.338179 4.416143 2.190411 8 N 2.553796 5.229278 7.394591 2.727142 4.351259 9 N 9.344871 12.619553 13.023933 8.918963 10.073614 10 C 7.198120 5.800815 5.913663 3.990305 2.080796 11 C 6.559098 3.966571 5.036755 3.752919 1.344753 12 C 4.052491 3.005829 5.794336 2.422952 1.442408 13 C 4.016689 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985707 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648903 2.946741 5.025111 16 C 1.735309 4.200127 7.172806 2.922510 4.250363 17 C 1.714952 6.302188 9.520447 4.940415 5.874491 18 C 2.541750 6.310326 8.754659 4.026179 5.293012 19 C 8.184144 11.505258 12.134857 7.886121 9.076856 20 C 3.979980 7.583741 9.424503 4.683723 5.987627 21 C 4.700483 8.667656 10.763171 5.996311 6.959423 22 C 6.075093 9.888160 11.540051 6.874732 7.861838 23 C 6.759627 10.151789 11.112554 6.676679 7.915326 24 C 6.290318 9.249863 9.821588 5.529574 7.076193 25 C 4.973019 7.936090 8.907327 4.400389 6.065037 26 C 5.254781 2.375997 3.627857 2.357633 2.958365 27 C 6.423553 3.626455 2.351176 2.647216 3.572766 28 C 7.602478 4.082177 1.346350 4.033657 4.571959 29 C 7.848389 3.620348 2.355913 4.946491 5.046117 30 C 6.926493 2.346925 3.614112 4.796911 4.628838 31 C 5.593850 1.355670 4.073099 3.684499 3.622585 32 H 7.992785 6.875023 6.525128 4.707908 3.122795 33 H 6.729544 3.346545 4.852763 4.245508 2.133539 34 H 4.077371 4.769268 5.746955 0.978828 3.236106 35 H 2.858916 2.265077 6.244359 3.361191 4.105573 36 H 2.451072 7.214323 10.600178 6.001775 6.792880 37 H 4.426913 8.677552 11.295239 6.500008 7.202530 38 H 6.776695 10.749516 12.580607 7.893524 8.701418 39 H 7.115673 9.692867 9.658484 5.725154 7.416446 40 H 4.911195 7.321497 7.915235 3.567413 5.592553 41 H 6.561699 4.514862 2.593015 2.248475 3.694289 42 H 8.887210 4.508559 2.599714 5.991347 6.008804 43 H 7.368382 2.559783 4.514116 5.766953 5.365664 44 H 4.108956 2.313029 6.127862 3.364892 2.072417 45 H 3.472617 3.844580 6.735667 2.717856 2.046437 46 H 4.221857 4.646649 5.538273 2.603946 5.144013 47 H 3.518549 4.379376 6.626894 3.933198 5.938422 48 H 4.646044 3.475289 4.927546 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428085 6.389145 0.000000 9 N 9.080902 11.158402 7.616915 0.000000 10 C 1.321595 1.358164 5.708381 9.846272 0.000000 11 C 2.203408 1.322025 5.621237 11.238234 2.086595 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268517 4.342280 2.936266 9.932652 4.233656 14 C 4.599200 5.839066 2.466996 10.019264 5.690945 15 C 5.704369 6.833220 3.156384 10.327387 6.707126 16 C 4.710071 6.397476 1.304278 8.879968 5.967634 17 C 5.995481 8.000924 2.305009 7.760191 7.315950 18 C 5.206140 7.320034 1.376169 6.856137 6.510283 19 C 8.151388 10.288440 6.471240 1.163345 9.003684 20 C 5.573493 7.803280 2.454857 5.389480 6.795807 21 C 6.460434 8.717488 3.724406 4.831534 7.646243 22 C 7.173277 9.427690 4.867728 3.509034 8.248510 23 C 7.104951 9.308388 5.075075 2.592286 8.078899 24 C 6.306502 8.455397 4.238823 3.509326 7.274757 25 C 5.490391 7.664118 2.858259 4.832229 6.592972 26 C 3.957620 4.230528 4.394417 11.253337 4.541641 27 C 4.286478 4.257662 5.157166 11.402654 4.592801 28 C 5.350715 4.781398 6.512091 12.711645 5.403005 29 C 6.051372 5.254567 7.186047 13.809896 6.095221 30 C 5.823460 5.228187 6.663108 13.695452 6.055961 31 C 4.846478 4.735931 5.331370 12.482962 5.329584 32 H 2.100616 2.150657 6.333956 9.546205 1.081664 33 H 3.230938 2.150396 6.103623 12.181232 3.146720 34 H 3.242449 4.990823 1.872159 8.084274 4.356842 35 H 5.084437 6.085368 3.317765 10.924914 6.119029 36 H 6.859372 8.892605 3.348997 7.722076 8.169195 37 H 6.822563 9.040791 4.065990 5.637480 8.038249 38 H 7.993616 10.234020 5.828127 3.490046 9.040021 39 H 6.579160 8.605066 4.881075 3.490968 7.419626 40 H 5.108977 7.160989 2.511433 5.648299 6.179028 41 H 4.072616 4.328645 4.902458 10.587072 4.387712 42 H 6.988553 5.960153 8.262369 14.807789 6.902716 43 H 6.628564 5.918237 7.425754 14.614156 6.840100 44 H 3.262607 3.967645 4.052721 10.891571 4.125042 45 H 2.527140 4.201039 2.745385 9.134485 3.762451 46 H 5.590977 6.852761 2.959199 9.580330 6.575517 47 H 6.617593 7.836833 3.472901 10.541606 7.684864 48 H 6.029054 6.810068 4.157568 11.271058 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732611 4.781331 3.914692 4.691865 18 C 6.619173 4.331636 4.226597 3.661970 4.345315 19 C 10.280046 8.883221 8.850713 8.889016 9.228089 20 C 7.320535 5.299245 5.225586 4.916119 5.463735 21 C 8.294824 6.323211 6.462133 6.129663 6.763792 22 C 9.165999 7.399222 7.522830 7.323896 7.872012 23 C 9.168648 7.597674 7.555121 7.514636 7.902948 24 C 8.297187 6.772479 6.532924 6.569593 6.831157 25 C 7.330991 5.582351 5.284283 5.209800 5.523555 26 C 3.187111 2.502819 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529370 3.631773 3.688150 28 C 4.185276 4.691548 3.804255 4.784204 4.697729 29 C 4.494303 5.048775 4.347008 5.135729 5.138230 30 C 4.200965 4.366717 3.844401 4.425722 4.666322 31 C 3.552304 3.092132 2.557080 3.118732 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526303 4.801459 5.821274 34 H 4.363965 2.663329 1.921355 2.472348 3.049193 35 H 4.863310 2.745129 2.170150 1.093048 2.158217 36 H 8.080990 5.685919 5.840155 4.953272 5.697678 37 H 8.534402 6.468453 6.753673 6.299217 7.052526 38 H 9.997448 8.253894 8.482752 8.257866 8.857809 39 H 8.553817 7.242114 6.880429 7.045116 7.164637 40 H 6.797470 5.117072 4.578750 4.582208 4.736055 41 H 3.863156 3.802519 2.722928 3.875168 3.838196 42 H 5.318322 6.093919 5.431328 6.189493 6.109574 43 H 4.864511 5.049450 4.694522 5.099557 5.379723 44 H 2.728042 1.090511 2.193497 2.811292 4.225931 45 H 3.309929 1.091117 2.181710 2.753120 4.188107 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202178 6.705160 27 C 4.868798 7.214354 6.516001 10.419261 7.308579 28 C 6.129117 8.515601 7.875302 11.751338 8.693167 29 C 6.577128 8.977049 8.524010 12.809453 9.495016 30 C 5.864772 8.201851 7.933825 12.641745 9.044877 31 C 4.513986 6.830118 6.574571 11.406491 7.713097 32 H 6.758224 7.926035 7.030336 8.799367 7.104473 33 H 5.676929 7.564177 7.156226 11.192530 8.008404 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889232 7.110346 6.236385 9.647088 6.839881 42 H 7.644924 10.048568 9.603978 13.824588 10.567638 43 H 6.510056 8.765634 8.639023 13.542159 9.826066 44 H 3.359455 5.080233 4.953285 9.799769 6.063458 45 H 2.558977 3.872413 3.486077 8.044666 4.415513 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532699 4.421027 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949289 7.849512 6.649637 27 C 8.627080 9.520708 9.268768 8.057580 6.989302 28 C 10.013378 10.905017 10.627660 9.395691 8.354502 29 C 10.780246 11.773020 11.622377 10.444197 9.319619 30 C 10.267455 11.363584 11.376931 10.291427 9.073736 31 C 8.911876 10.034649 10.110802 9.076654 7.824029 32 H 7.864020 8.295914 8.019436 7.269364 6.781768 33 H 9.012485 9.970219 10.029837 9.139205 8.090618 34 H 5.029981 5.920665 5.768062 4.661269 3.470928 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951736 8.568081 7.305830 6.341273 42 H 11.858816 12.839131 12.658989 11.461000 10.359974 43 H 11.003263 12.152271 12.248430 11.207984 9.956725 44 H 7.009026 8.164337 8.484997 7.726756 6.498034 45 H 5.334267 6.431822 6.740005 6.042429 4.861760 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811165 7.960486 8.092407 7.110134 5.798313 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412823 6.188420 6.973843 7.048273 33 H 3.029090 3.507962 3.875450 3.858535 3.417125 34 H 3.192599 3.612334 4.998948 5.878802 5.632111 35 H 2.761831 4.048046 5.009090 5.062272 4.101936 36 H 7.271822 8.290020 9.587000 10.019008 9.199507 37 H 8.272375 9.073470 10.446846 11.099629 10.461880 38 H 9.975328 10.539746 11.925041 12.764319 12.310587 39 H 8.075403 8.097079 9.379271 10.520265 10.510321 40 H 5.840398 6.067573 7.410625 8.422303 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977384 4.907721 4.960111 4.030728 45 H 3.453170 4.465137 5.683973 6.108591 5.413745 46 H 3.330048 3.685519 4.786144 5.491312 5.257804 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364396 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984729 4.935564 0.000000 35 H 2.822149 7.099984 4.714193 3.478506 0.000000 36 H 7.829289 8.731062 8.488425 5.171715 5.219331 37 H 9.082420 8.324442 9.186717 5.558867 6.815402 38 H 10.966866 9.044775 10.806475 6.942927 8.936758 39 H 9.374399 7.322485 9.420368 4.961585 8.060693 40 H 7.073843 6.434590 7.515171 2.703151 5.604244 41 H 3.371245 5.057967 4.092984 3.176180 4.531400 42 H 3.392061 7.731046 4.620597 6.934212 6.071464 43 H 2.137768 7.852771 3.940809 6.552823 4.572772 44 H 2.797193 5.163290 2.684545 3.641788 2.565130 45 H 4.096350 4.613392 3.793152 2.552760 3.055526 46 H 4.260152 7.309918 6.158306 2.615794 3.063792 47 H 4.433395 8.529698 6.745953 3.862672 2.517371 48 H 3.079702 7.765090 5.621467 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185551 8.732138 9.991789 7.243509 5.377675 42 H 11.087141 12.184153 13.834912 11.494840 9.443036 43 H 9.714823 11.114481 13.068566 11.478656 9.188326 44 H 5.966160 7.011629 8.965308 8.253363 6.074652 45 H 4.771185 5.428176 7.243884 6.627326 4.575097 46 H 5.814048 6.860938 8.424835 6.308777 3.967850 47 H 5.432719 7.011899 8.900542 7.515430 5.117067 48 H 6.732093 8.111674 9.907496 8.018153 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956717 4.509643 0.000000 45 H 4.539710 7.164217 6.067578 1.773178 0.000000 46 H 3.523863 6.455238 6.092840 4.758839 4.400456 47 H 4.916997 6.925786 6.014495 4.911580 4.844838 48 H 3.563058 5.188497 4.586300 4.420281 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716624571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172565376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.89D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3336 928. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000003010 -0.000001861 2 9 -0.000000398 -0.000001640 -0.000000825 3 9 0.000002150 0.000002621 0.000001272 4 8 0.000000674 0.000000645 0.000000549 5 7 -0.000002140 0.000000708 0.000000887 6 7 -0.000002246 0.000001478 0.000001245 7 7 -0.000002742 0.000002228 0.000001889 8 7 0.000000403 -0.000000905 -0.000000668 9 7 0.000000084 0.000001979 0.000001183 10 6 -0.000002732 0.000002279 0.000001999 11 6 -0.000002334 0.000000999 0.000001161 12 6 -0.000001420 -0.000000361 -0.000000025 13 6 0.000000099 -0.000000146 -0.000000174 14 6 0.000000781 -0.000001234 -0.000001001 15 6 0.000002294 -0.000001133 -0.000001163 16 6 0.000000474 -0.000001623 -0.000001033 17 6 -0.000000342 -0.000002571 -0.000001573 18 6 0.000000055 -0.000001367 -0.000000900 19 6 0.000000298 0.000001269 0.000001059 20 6 0.000000011 -0.000000683 -0.000000472 21 6 -0.000000707 -0.000001072 -0.000000595 22 6 -0.000000834 -0.000000339 -0.000000082 23 6 0.000000038 0.000000715 0.000000344 24 6 0.000000814 0.000001111 0.000000407 25 6 0.000000713 0.000000442 0.000000123 26 6 0.000000386 0.000000231 -0.000000024 27 6 0.000001190 0.000001273 0.000000582 28 6 0.000001461 0.000001595 0.000000769 29 6 0.000001135 0.000000880 0.000000307 30 6 0.000000439 -0.000000205 -0.000000192 31 6 0.000000141 -0.000000559 -0.000000298 32 1 -0.000002998 0.000003063 0.000002489 33 1 -0.000002298 0.000000713 0.000000836 34 1 0.000000587 0.000000447 0.000000194 35 1 0.000000340 -0.000001943 -0.000001350 36 1 -0.000000721 -0.000003149 -0.000001891 37 1 -0.000001293 -0.000001929 -0.000000961 38 1 -0.000001235 -0.000000721 -0.000000193 39 1 0.000001407 0.000001929 0.000000982 40 1 0.000001350 0.000000713 0.000000222 41 1 0.000001440 0.000001867 0.000000885 42 1 0.000001369 0.000001160 0.000000474 43 1 0.000000156 -0.000000800 -0.000000541 44 1 -0.000001892 -0.000000998 -0.000000356 45 1 -0.000001716 -0.000000658 -0.000000124 46 1 0.000002711 -0.000000426 -0.000000763 47 1 0.000002727 -0.000001918 -0.000001717 48 1 0.000002598 -0.000000956 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000060 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= 4.14D-11 DEPred=-1.01D-11 R=-4.12D+00 Trust test=-4.12D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00214 0.00281 0.00320 0.00431 0.00755 Eigenvalues --- 0.00864 0.00960 0.01454 0.01571 0.01653 Eigenvalues --- 0.01807 0.01899 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02169 0.02179 0.02189 Eigenvalues --- 0.02197 0.02205 0.02216 0.02223 0.02226 Eigenvalues --- 0.02233 0.02241 0.02246 0.02290 0.02425 Eigenvalues --- 0.02482 0.02543 0.02818 0.03334 0.04680 Eigenvalues --- 0.04765 0.04890 0.05253 0.05446 0.05557 Eigenvalues --- 0.05635 0.06041 0.06273 0.06742 0.07214 Eigenvalues --- 0.07343 0.08468 0.08506 0.09346 0.12662 Eigenvalues --- 0.15114 0.15678 0.15748 0.15921 0.15981 Eigenvalues --- 0.15998 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16017 0.16098 0.16180 0.16915 0.18525 Eigenvalues --- 0.19369 0.20490 0.21221 0.22018 0.22103 Eigenvalues --- 0.22578 0.22937 0.23376 0.23624 0.23968 Eigenvalues --- 0.24194 0.24723 0.24945 0.24976 0.25026 Eigenvalues --- 0.25210 0.25486 0.25830 0.26085 0.26642 Eigenvalues --- 0.27690 0.29221 0.29597 0.30143 0.30535 Eigenvalues --- 0.31740 0.33457 0.34400 0.34480 0.34593 Eigenvalues --- 0.34621 0.34759 0.34917 0.34966 0.35291 Eigenvalues --- 0.35360 0.35390 0.35413 0.35438 0.35453 Eigenvalues --- 0.35665 0.35912 0.35972 0.36533 0.37234 Eigenvalues --- 0.40993 0.41333 0.42170 0.42316 0.42504 Eigenvalues --- 0.42949 0.43801 0.45373 0.46161 0.46454 Eigenvalues --- 0.46829 0.46988 0.47147 0.47337 0.47715 Eigenvalues --- 0.47998 0.48322 0.49571 0.51079 0.52369 Eigenvalues --- 0.52638 0.54248 0.54752 0.56036 0.59515 Eigenvalues --- 0.64090 0.67410 1.25878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.96879166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14197836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 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-0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.599405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984123 6.706136 2 9 0 -2.014573 10.796690 2.824245 3 9 0 2.463383 9.476715 0.053982 4 8 0 1.049183 8.394206 4.507035 5 7 0 1.083147 11.159720 5.095716 6 7 0 2.108396 10.875176 5.925227 7 7 0 2.701545 12.489208 4.454504 8 7 0 -0.529407 7.361517 6.476529 9 7 0 3.815048 4.264661 11.912760 10 6 0 3.051161 11.699280 5.502546 11 6 0 1.454779 12.114409 4.224613 12 6 0 -0.144498 10.404044 5.144505 13 6 0 -0.084156 9.167641 4.204674 14 6 0 -1.387674 8.321929 4.372471 15 6 0 -1.376580 7.099667 3.447252 16 6 0 -1.519660 7.874149 5.799958 17 6 0 -2.201433 7.296639 8.061832 18 6 0 -0.888155 7.035745 7.764556 19 6 0 3.016173 4.736834 11.211175 20 6 0 0.111805 6.450763 8.664152 21 6 0 -0.089858 6.417431 10.052382 22 6 0 0.857285 5.853063 10.892009 23 6 0 2.034610 5.316333 10.349438 24 6 0 2.251978 5.351380 8.964672 25 6 0 1.295259 5.915053 8.134227 26 6 0 0.062669 9.644586 2.768707 27 6 0 1.203439 9.323681 2.033160 28 6 0 1.350271 9.800744 0.738558 29 6 0 0.393797 10.599928 0.128329 30 6 0 -0.749705 10.926432 0.851599 31 6 0 -0.894282 10.448274 2.144983 32 1 0 4.024241 11.735288 5.973519 33 1 0 0.793921 12.501128 3.462019 34 1 0 0.850296 7.942223 5.352173 35 1 0 -2.242560 8.956613 4.125287 36 1 0 -2.739564 7.104291 8.979492 37 1 0 -0.985729 6.851936 10.484574 38 1 0 0.697484 5.832614 11.965090 39 1 0 3.164011 4.935086 8.549198 40 1 0 1.454717 5.937344 7.061549 41 1 0 1.972468 8.706356 2.480765 42 1 0 0.542954 10.955970 -0.885310 43 1 0 -1.530242 11.547970 0.425601 44 1 0 -0.974813 11.057164 4.873904 45 1 0 -0.276673 10.078849 6.177614 46 1 0 -0.498259 6.482906 3.650938 47 1 0 -2.273626 6.494584 3.601256 48 1 0 -1.346449 7.412670 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622068 4.241499 4.795985 0.000000 5 N 5.414155 3.858399 5.491506 2.827679 0.000000 6 N 5.917563 5.159566 6.045927 3.047689 1.349144 7 N 7.604061 5.269169 5.338205 4.416119 2.190412 8 N 2.553796 5.229274 7.394590 2.727141 4.351244 9 N 9.344872 12.619548 13.023945 8.918964 10.073591 10 C 7.198117 5.800830 5.913724 3.990297 2.080796 11 C 6.559118 3.966588 5.036753 3.752890 1.344753 12 C 4.052506 3.005821 5.794343 2.422951 1.442408 13 C 4.016694 2.878523 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900298 2.441640 3.831593 15 C 3.744787 3.803045 5.648890 2.946744 5.025110 16 C 1.735309 4.200125 7.172803 2.922510 4.250358 17 C 1.714952 6.302190 9.520447 4.940419 5.874497 18 C 2.541750 6.310324 8.754661 4.026181 5.293006 19 C 8.184145 11.505253 12.134867 7.886122 9.076833 20 C 3.979980 7.583738 9.424508 4.683724 5.987614 21 C 4.700482 8.667664 10.763191 5.996326 6.959439 22 C 6.075092 9.888166 11.540071 6.874745 7.861847 23 C 6.759628 10.151785 11.112563 6.676680 7.915306 24 C 6.290321 9.249848 9.821582 5.529560 7.076143 25 C 4.973021 7.936074 8.907318 4.400372 6.064988 26 C 5.254784 2.375997 3.627857 2.357635 2.958374 27 C 6.423553 3.626454 2.351176 2.647220 3.572780 28 C 7.602477 4.082178 1.346350 4.033661 4.571979 29 C 7.848387 3.620348 2.355913 4.946494 5.046137 30 C 6.926492 2.346925 3.614112 4.796913 4.628855 31 C 5.593853 1.355670 4.073099 3.684500 3.622597 32 H 7.992775 6.875039 6.525209 4.707905 3.122795 33 H 6.729575 3.346566 4.852721 4.245471 2.133539 34 H 4.077373 4.769264 5.746960 0.978827 3.236090 35 H 2.858917 2.265076 6.244352 3.361191 4.105575 36 H 2.451070 7.214325 10.600179 6.001779 6.792889 37 H 4.426911 8.677571 11.295269 6.500034 7.202572 38 H 6.776694 10.749528 12.580635 7.893544 8.701443 39 H 7.115676 9.692844 9.658467 5.725128 7.416374 40 H 4.911199 7.321473 7.915210 3.567376 5.592475 41 H 6.561699 4.514862 2.593015 2.248480 3.694301 42 H 8.887207 4.508560 2.599714 5.991351 6.008826 43 H 7.368382 2.559784 4.514116 5.766955 5.365680 44 H 4.108984 2.313018 6.127860 3.364892 2.072419 45 H 3.472625 3.844565 6.735677 2.717858 2.046436 46 H 4.221848 4.646651 5.538259 2.603948 5.144008 47 H 3.518533 4.379380 6.626879 3.933199 5.938420 48 H 4.646035 3.475293 4.927530 3.337751 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428062 6.389120 0.000000 9 N 9.080866 11.158345 7.616917 0.000000 10 C 1.321595 1.358164 5.708353 9.846214 0.000000 11 C 2.203407 1.322025 5.621219 11.238195 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268525 4.342275 2.936266 9.932653 4.233660 14 C 4.599198 5.839063 2.466997 10.019267 5.690943 15 C 5.704374 6.833215 3.156388 10.327395 6.707128 16 C 4.710058 6.397468 1.304278 8.879970 5.967620 17 C 5.995467 8.000924 2.305009 7.760192 7.315937 18 C 5.206119 7.320017 1.376169 6.856138 6.510258 19 C 8.151352 10.288386 6.471242 1.163345 9.003628 20 C 5.573465 7.803250 2.454857 5.389481 6.795771 21 C 6.460434 8.717491 3.724410 4.831534 7.646237 22 C 7.173271 9.427682 4.867731 3.509034 8.248494 23 C 7.104916 9.308340 5.075076 2.592286 8.078846 24 C 6.306438 8.455313 4.238821 3.509327 7.274671 25 C 5.490326 7.664040 2.858256 4.832230 6.592891 26 C 3.957647 4.230539 4.394417 11.253340 4.541666 27 C 4.286522 4.257675 5.157166 11.402661 4.592841 28 C 5.350765 4.781426 6.512091 12.711654 5.403058 29 C 6.051416 5.254605 7.186046 13.809902 6.095274 30 C 5.823493 5.228224 6.663107 13.695454 6.056004 31 C 4.846501 4.735956 5.331369 12.482962 5.329612 32 H 2.100616 2.150657 6.333924 9.546131 1.081664 33 H 3.230938 2.150396 6.103611 12.181200 3.146719 34 H 3.242440 4.990792 1.872158 8.084276 4.356821 35 H 5.084436 6.085376 3.317765 10.924916 6.119032 36 H 6.859360 8.892610 3.348998 7.722079 8.169184 37 H 6.822588 9.040828 4.065997 5.637479 8.038273 38 H 7.993626 10.234032 5.828131 3.490046 9.040025 39 H 6.579074 8.604949 4.881072 3.490970 7.419511 40 H 5.108884 7.160879 2.511427 5.648299 6.178918 41 H 4.072662 4.328646 4.902458 10.587081 4.387748 42 H 6.988601 5.960197 8.262368 14.807796 6.902776 43 H 6.628592 5.918279 7.425752 14.614156 6.840141 44 H 3.262603 3.967652 4.052728 10.891573 4.125042 45 H 2.527131 4.201039 2.745381 9.134488 3.762445 46 H 5.590981 6.852746 2.959205 9.580341 6.575514 47 H 6.617593 7.836828 3.472904 10.541613 7.684863 48 H 6.029067 6.810069 4.157572 11.271067 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324479 1.554225 0.000000 14 C 4.741762 2.544941 1.562864 0.000000 15 C 5.811070 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953144 2.505739 1.501882 2.481033 17 C 7.162615 4.732625 4.781336 3.914692 4.691858 18 C 6.619166 4.331642 4.226600 3.661971 4.345315 19 C 10.280010 8.883219 8.850714 8.889019 9.228096 20 C 7.320518 5.299249 5.225588 4.916120 5.463737 21 C 8.294839 6.323237 6.462149 6.129668 6.763790 22 C 9.166004 7.399242 7.522844 7.323900 7.872012 23 C 9.168617 7.597674 7.555122 7.514638 7.902954 24 C 8.297123 6.772457 6.532912 6.569592 6.831168 25 C 7.330931 5.582327 5.284269 5.209798 5.523565 26 C 3.187109 2.502820 1.520209 2.534753 3.001412 27 C 3.557219 3.558734 2.529372 3.631769 3.688141 28 C 4.185277 4.691554 3.804256 4.784199 4.697718 29 C 4.494316 5.048778 4.347008 5.135724 5.138221 30 C 4.200983 4.366716 3.844401 4.425718 4.666318 31 C 3.552317 3.092130 2.557079 3.118730 3.625146 32 H 3.131220 4.453971 5.157571 6.595695 7.552475 33 H 1.080664 2.847657 3.526285 4.801456 5.821260 34 H 4.363935 2.663326 1.921355 2.472348 3.049198 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.081007 5.685935 5.840162 4.953271 5.697669 37 H 8.534449 6.468498 6.753700 6.299226 7.052520 38 H 9.997472 8.253926 8.482772 8.257872 8.857807 39 H 8.553724 7.242076 6.880407 7.045112 7.164652 40 H 6.797377 5.117026 4.578720 4.582202 4.736072 41 H 3.863139 3.802526 2.722930 3.875163 3.838186 42 H 5.318338 6.093922 5.431328 6.189487 6.109564 43 H 4.864535 5.049447 4.694521 5.099554 5.379720 44 H 2.728052 1.090511 2.193499 2.811299 4.225937 45 H 3.309932 1.091117 2.181709 2.753114 4.188102 46 H 5.988096 4.210845 2.772347 2.166489 1.092396 47 H 6.772888 4.711547 3.507581 2.172296 1.092947 48 H 5.768983 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610172 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971904 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760436 2.481916 3.717170 1.402986 26 C 3.850545 6.217410 5.715647 10.202180 6.705162 27 C 4.868796 7.214356 6.516004 10.419267 7.308582 28 C 6.129115 8.515603 7.875304 11.751345 8.693171 29 C 6.577125 8.977049 8.524011 12.809458 9.495018 30 C 5.864770 8.201852 7.933825 12.641747 9.044877 31 C 4.513985 6.830121 6.574571 11.406491 7.713098 32 H 6.758206 7.926012 7.030302 8.799295 7.104426 33 H 5.676931 7.564200 7.156228 11.192501 8.008395 34 H 2.412849 4.131838 3.108618 7.020929 3.706620 35 H 2.121046 4.272423 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942251 37 H 4.824482 2.746884 2.727967 4.584411 2.163205 38 H 6.862394 5.077648 4.648254 2.673096 3.409006 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766928 4.026870 2.681372 4.593339 2.152986 41 H 4.889230 7.110349 6.236389 9.647097 6.839886 42 H 7.644921 10.048568 9.603979 13.824594 10.567640 43 H 6.510053 8.765634 8.639022 13.542159 9.826066 44 H 3.359467 5.080259 4.953300 9.799773 6.063469 45 H 2.558973 3.872424 3.486083 8.044668 4.415518 46 H 2.756285 4.797807 4.168873 8.518050 5.050300 47 H 2.702953 4.532686 4.421023 9.433055 5.596885 48 H 3.435156 5.726852 5.396925 10.189367 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968043 8.999727 8.949291 7.849501 6.649624 27 C 8.627098 9.520725 9.268774 8.057572 6.989291 28 C 10.013396 10.905035 10.627666 9.395683 8.354492 29 C 10.780262 11.773035 11.622381 10.444188 9.319608 30 C 10.267468 11.363596 11.376932 10.291417 9.073724 31 C 8.911888 10.034660 10.110802 9.076642 7.824016 32 H 7.864002 8.295886 8.019370 7.269264 6.781676 33 H 9.012509 9.970232 10.029812 9.139147 8.090565 34 H 5.029995 5.920677 5.768064 4.661258 3.470912 35 H 6.797943 8.064092 8.383668 7.524508 6.151330 36 H 2.940036 4.261527 5.278853 5.290407 4.290520 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159812 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174457 8.951756 8.568088 7.305822 6.341263 42 H 11.858832 12.839147 12.658994 11.460992 10.359964 43 H 11.003275 12.152281 12.248430 11.207973 9.956713 44 H 7.009059 8.164363 8.485002 7.726741 6.498018 45 H 5.334295 6.431846 6.740008 6.042411 4.861738 46 H 6.414793 7.393734 7.255772 6.089328 4.862000 47 H 6.811154 7.960479 8.092413 7.110150 5.798329 48 H 7.818127 8.910503 8.888993 7.764529 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507804 5.412874 6.188488 6.973909 7.048324 33 H 3.029066 3.507921 3.875414 3.858516 3.417124 34 H 3.192600 3.612337 4.998952 5.878804 5.632111 35 H 2.761828 4.048042 5.009084 5.062266 4.101931 36 H 7.271826 8.290023 9.587002 10.019008 9.199508 37 H 8.272402 9.073498 10.446875 11.099655 10.461904 38 H 9.975349 10.539771 11.925067 12.764342 12.310607 39 H 8.075382 8.097059 9.379253 10.520246 10.510301 40 H 5.840371 6.067546 7.410599 8.422279 8.265226 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977383 4.907718 4.960105 4.030720 45 H 3.453170 4.465144 5.683979 6.108593 5.413741 46 H 3.330044 3.685509 4.786133 5.491303 5.257799 47 H 4.009230 4.748967 5.679645 6.002518 5.433620 48 H 2.665098 3.207603 3.966958 4.283591 3.886034 31 32 33 34 35 31 C 0.000000 32 H 6.364429 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428308 4.984710 4.935531 0.000000 35 H 2.822146 7.099985 4.714204 3.478506 0.000000 36 H 7.829291 8.731040 8.488454 5.171718 5.219331 37 H 9.082444 8.324454 9.186773 5.558890 6.815411 38 H 10.966884 9.044767 10.806507 6.942944 8.936764 39 H 9.374378 7.322354 9.420281 4.961564 8.060688 40 H 7.073818 6.434470 7.515086 2.703115 5.604238 41 H 3.371245 5.058017 4.092937 3.176185 4.531396 42 H 3.392061 7.731121 4.620581 6.934214 6.071458 43 H 2.137768 7.852819 3.940822 6.552823 4.572768 44 H 2.797185 5.163288 2.684561 3.641789 2.565137 45 H 4.096344 4.613383 3.793160 2.552760 3.055515 46 H 4.260150 7.309918 6.158280 2.615800 3.063792 47 H 4.433394 8.529697 6.745946 3.862675 2.517371 48 H 3.079701 7.765106 5.621452 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726971 2.462550 0.000000 39 H 6.304190 4.963904 4.307857 0.000000 40 H 4.757338 4.302250 4.962770 2.477763 0.000000 41 H 8.185555 8.732168 9.991817 7.243489 5.377645 42 H 11.087140 12.184179 13.834936 11.494822 9.443012 43 H 9.714823 11.114503 13.068584 11.478636 9.188303 44 H 5.966188 7.011681 8.965346 8.253332 6.074616 45 H 4.771199 5.428225 7.243920 6.627293 4.575053 46 H 5.814040 6.860933 8.424833 6.308797 3.967874 47 H 5.432703 7.011879 8.900529 7.515455 5.117097 48 H 6.732085 8.111671 9.907496 8.018167 5.634704 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956711 4.509634 0.000000 45 H 4.539721 7.164219 6.067571 1.773178 0.000000 46 H 3.523851 6.455228 6.092837 4.758843 4.400455 47 H 4.916986 6.925775 6.014492 4.911587 4.844832 48 H 3.563047 5.188486 4.586297 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715886296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171827390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000027 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2039. 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 4.11D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2400 589. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000184 -0.000003047 -0.000001859 2 9 -0.000000458 -0.000001572 -0.000001068 3 9 0.000002252 0.000002630 0.000001212 4 8 0.000000639 0.000000841 -0.000000014 5 7 -0.000002144 0.000001018 0.000000625 6 7 -0.000001919 0.000001375 0.000001419 7 7 -0.000002910 0.000002110 0.000001797 8 7 0.000000236 -0.000000778 -0.000000684 9 7 0.000000042 0.000002001 0.000001152 10 6 -0.000002715 0.000002181 0.000002103 11 6 -0.000002481 0.000001142 0.000001278 12 6 -0.000001497 -0.000000632 -0.000000049 13 6 0.000000223 -0.000000009 -0.000000184 14 6 0.000000727 -0.000001385 -0.000000852 15 6 0.000002314 -0.000000991 -0.000000975 16 6 0.000000417 -0.000001801 -0.000001214 17 6 -0.000000512 -0.000002446 -0.000001682 18 6 0.000000106 -0.000001495 -0.000000796 19 6 0.000000177 0.000001352 0.000000901 20 6 0.000000053 -0.000000679 -0.000000314 21 6 -0.000000727 -0.000001033 -0.000000729 22 6 -0.000000368 -0.000000513 -0.000000211 23 6 -0.000000142 0.000000776 0.000000502 24 6 0.000000743 0.000001076 0.000000603 25 6 0.000000789 0.000000372 0.000000150 26 6 0.000000544 0.000000144 0.000000130 27 6 0.000001315 0.000001247 0.000000512 28 6 0.000001173 0.000001611 0.000001019 29 6 0.000001206 0.000000889 0.000000280 30 6 0.000000572 -0.000000239 -0.000000256 31 6 -0.000000061 -0.000000472 -0.000000294 32 1 -0.000002985 0.000003082 0.000002467 33 1 -0.000002278 0.000000720 0.000000913 34 1 0.000000578 0.000000319 0.000000392 35 1 0.000000339 -0.000001971 -0.000001320 36 1 -0.000000620 -0.000003163 -0.000001836 37 1 -0.000001305 -0.000001860 -0.000000964 38 1 -0.000001224 -0.000000680 -0.000000231 39 1 0.000001350 0.000001901 0.000000999 40 1 0.000001301 0.000000691 0.000000179 41 1 0.000001453 0.000001839 0.000000933 42 1 0.000001346 0.000001155 0.000000530 43 1 0.000000134 -0.000000807 -0.000000539 44 1 -0.000001815 -0.000000997 -0.000000383 45 1 -0.000001692 -0.000000524 -0.000000005 46 1 0.000002704 -0.000000436 -0.000000778 47 1 0.000002705 -0.000001984 -0.000001756 48 1 0.000002599 -0.000000957 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 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 0.000000369 RMS 0.000000077 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 38 DE= -2.68D-11 DEPred=-1.60D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00299 0.00332 0.00455 0.00667 Eigenvalues --- 0.00873 0.00967 0.01488 0.01563 0.01652 Eigenvalues --- 0.01807 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02224 0.02231 Eigenvalues --- 0.02233 0.02240 0.02249 0.02289 0.02421 Eigenvalues --- 0.02486 0.02563 0.02820 0.03338 0.04687 Eigenvalues --- 0.04768 0.04904 0.05250 0.05434 0.05548 Eigenvalues --- 0.05636 0.06035 0.06285 0.06715 0.07216 Eigenvalues --- 0.07261 0.08464 0.08499 0.09361 0.12608 Eigenvalues --- 0.14768 0.15695 0.15730 0.15908 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16012 Eigenvalues --- 0.16018 0.16099 0.16165 0.16860 0.18498 Eigenvalues --- 0.19248 0.20525 0.21183 0.22012 0.22110 Eigenvalues --- 0.22586 0.22938 0.23364 0.23645 0.23962 Eigenvalues --- 0.24184 0.24726 0.24950 0.24973 0.25016 Eigenvalues --- 0.25196 0.25475 0.25832 0.26094 0.26656 Eigenvalues --- 0.27896 0.29367 0.29596 0.30155 0.30510 Eigenvalues --- 0.31703 0.33477 0.34390 0.34480 0.34572 Eigenvalues --- 0.34605 0.34767 0.34903 0.34975 0.35290 Eigenvalues --- 0.35360 0.35390 0.35415 0.35436 0.35452 Eigenvalues --- 0.35667 0.35912 0.35969 0.36550 0.37207 Eigenvalues --- 0.40763 0.41354 0.42147 0.42306 0.42591 Eigenvalues --- 0.42919 0.43742 0.45373 0.46177 0.46429 Eigenvalues --- 0.46781 0.46949 0.47138 0.47297 0.47683 Eigenvalues --- 0.47991 0.48251 0.49542 0.50881 0.52276 Eigenvalues --- 0.52670 0.54225 0.54745 0.56016 0.59486 Eigenvalues --- 0.63904 0.67384 1.25849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.14878188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37772794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.442523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984132 6.706140 2 9 0 -2.014575 10.796675 2.824237 3 9 0 2.463413 9.476740 0.054005 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083134 11.159728 5.095710 6 7 0 2.108404 10.875179 5.925194 7 7 0 2.701502 12.489248 4.454490 8 7 0 -0.529408 7.361505 6.476527 9 7 0 3.815040 4.264638 11.912756 10 6 0 3.051150 11.699303 5.502508 11 6 0 1.454735 12.114440 4.224619 12 6 0 -0.144502 10.404036 5.144509 13 6 0 -0.084154 9.167635 4.204677 14 6 0 -1.387672 8.321920 4.372470 15 6 0 -1.376571 7.099658 3.447252 16 6 0 -1.519660 7.874142 5.799958 17 6 0 -2.201428 7.296651 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016166 4.736815 11.211172 20 6 0 0.111804 6.450758 8.664154 21 6 0 -0.089836 6.417471 10.052387 22 6 0 0.857304 5.853098 10.892013 23 6 0 2.034605 5.316318 10.349437 24 6 0 2.251950 5.351322 8.964666 25 6 0 1.295234 5.915001 8.134222 26 6 0 0.062675 9.644584 2.768712 27 6 0 1.203453 9.323689 2.033173 28 6 0 1.350292 9.800758 0.738574 29 6 0 0.393817 10.599938 0.128340 30 6 0 -0.749692 10.926431 0.851602 31 6 0 -0.894277 10.448267 2.144983 32 1 0 4.024240 11.735315 5.973461 33 1 0 0.793855 12.501165 3.462048 34 1 0 0.850298 7.942213 5.352175 35 1 0 -2.242559 8.956602 4.125283 36 1 0 -2.739556 7.104311 8.979501 37 1 0 -0.985687 6.852015 10.484582 38 1 0 0.697522 5.832683 11.965098 39 1 0 3.163964 4.934990 8.549188 40 1 0 1.454674 5.937260 7.061540 41 1 0 1.972484 8.706368 2.480782 42 1 0 0.542980 10.955984 -0.885297 43 1 0 -1.530231 11.547964 0.425600 44 1 0 -0.974825 11.057148 4.873912 45 1 0 -0.276668 10.078841 6.177620 46 1 0 -0.498251 6.482898 3.650942 47 1 0 -2.273618 6.494574 3.601252 48 1 0 -1.346436 7.412661 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414143 3.858393 5.491485 2.827690 0.000000 6 N 5.917569 5.159559 6.045868 3.047683 1.349144 7 N 7.604048 5.269147 5.338180 4.416145 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351258 9 N 9.344871 12.619551 13.023935 8.918963 10.073613 10 C 7.198119 5.800814 5.913663 3.990305 2.080796 11 C 6.559097 3.966571 5.036756 3.752921 1.344753 12 C 4.052490 3.005828 5.794336 2.422952 1.442408 13 C 4.016689 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250362 17 C 1.714952 6.302185 9.520447 4.940415 5.874490 18 C 2.541750 6.310323 8.754660 4.026179 5.293011 19 C 8.184144 11.505256 12.134859 7.886120 9.076855 20 C 3.979980 7.583739 9.424504 4.683722 5.987626 21 C 4.700483 8.667652 10.763171 5.996309 6.959419 22 C 6.075093 9.888157 11.540051 6.874731 7.861835 23 C 6.759627 10.151787 11.112556 6.676678 7.915325 24 C 6.290318 9.249863 9.821592 5.529575 7.076195 25 C 4.973019 7.936089 8.907330 4.400390 6.065039 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647217 3.572766 28 C 7.602478 4.082177 1.346350 4.033658 4.571959 29 C 7.848388 3.620348 2.355913 4.946492 5.046117 30 C 6.926491 2.346925 3.614112 4.796912 4.628837 31 C 5.593849 1.355670 4.073099 3.684500 3.622585 32 H 7.992784 6.875022 6.525128 4.707908 3.122795 33 H 6.729542 3.346545 4.852765 4.245510 2.133539 34 H 4.077371 4.769267 5.746957 0.978828 3.236107 35 H 2.858916 2.265075 6.244359 3.361191 4.105573 36 H 2.451072 7.214321 10.600179 6.001775 6.792879 37 H 4.426913 8.677547 11.295238 6.500005 7.202524 38 H 6.776696 10.749512 12.580606 7.893522 8.701413 39 H 7.115673 9.692867 9.658489 5.725156 7.416450 40 H 4.911194 7.321498 7.915240 3.567416 5.592558 41 H 6.561699 4.514862 2.593015 2.248476 3.694289 42 H 8.887209 4.508559 2.599714 5.991348 6.008804 43 H 7.368380 2.559783 4.514116 5.766954 5.365663 44 H 4.108955 2.313026 6.127860 3.364892 2.072417 45 H 3.472615 3.844578 6.735668 2.717856 2.046437 46 H 4.221857 4.646649 5.538275 2.603946 5.144014 47 H 3.518550 4.379375 6.626894 3.933198 5.938422 48 H 4.646044 3.475289 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428084 6.389144 0.000000 9 N 9.080901 11.158401 7.616915 0.000000 10 C 1.321595 1.358164 5.708380 9.846271 0.000000 11 C 2.203408 1.322025 5.621236 11.238233 2.086595 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268516 4.342281 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704368 6.833220 3.156384 10.327387 6.707126 16 C 4.710070 6.397476 1.304278 8.879968 5.967633 17 C 5.995479 8.000922 2.305009 7.760191 7.315948 18 C 5.206139 7.320033 1.376169 6.856137 6.510281 19 C 8.151387 10.288440 6.471240 1.163345 9.003683 20 C 5.573492 7.803279 2.454857 5.389480 6.795806 21 C 6.460430 8.717483 3.724406 4.831534 7.646238 22 C 7.173273 9.427686 4.867728 3.509034 8.248505 23 C 7.104949 9.308387 5.075074 2.592286 8.078897 24 C 6.306504 8.455399 4.238823 3.509326 7.274759 25 C 5.490393 7.664121 2.858259 4.832229 6.592975 26 C 3.957620 4.230529 4.394417 11.253337 4.541641 27 C 4.286478 4.257663 5.157167 11.402655 4.592801 28 C 5.350714 4.781399 6.512092 12.711646 5.403005 29 C 6.051371 5.254568 7.186047 13.809897 6.095220 30 C 5.823459 5.228187 6.663108 13.695451 6.055961 31 C 4.846477 4.735932 5.331370 12.482961 5.329583 32 H 2.100616 2.150656 6.333956 9.546204 1.081664 33 H 3.230938 2.150396 6.103623 12.181232 3.146720 34 H 3.242449 4.990824 1.872159 8.084274 4.356843 35 H 5.084437 6.085368 3.317765 10.924914 6.119029 36 H 6.859370 8.892603 3.348997 7.722075 8.169193 37 H 6.822556 9.040783 4.065989 5.637480 8.038241 38 H 7.993610 10.234013 5.828127 3.490047 9.040015 39 H 6.579164 8.605071 4.881076 3.490968 7.419631 40 H 5.108982 7.160995 2.511433 5.648299 6.179034 41 H 4.072615 4.328646 4.902459 10.587073 4.387712 42 H 6.988552 5.960154 8.262369 14.807790 6.902716 43 H 6.628563 5.918238 7.425753 14.614155 6.840099 44 H 3.262608 3.967645 4.052721 10.891571 4.125042 45 H 2.527141 4.201039 2.745385 9.134485 3.762452 46 H 5.590976 6.852763 2.959199 9.580330 6.575518 47 H 6.617593 7.836833 3.472902 10.541606 7.684864 48 H 6.029052 6.810068 4.157567 11.271057 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732610 4.781330 3.914692 4.691865 18 C 6.619172 4.331635 4.226596 3.661970 4.345316 19 C 10.280045 8.883221 8.850712 8.889016 9.228089 20 C 7.320534 5.299244 5.225585 4.916119 5.463735 21 C 8.294820 6.323208 6.462132 6.129663 6.763792 22 C 9.165995 7.399220 7.522829 7.323895 7.872013 23 C 9.168647 7.597674 7.555120 7.514636 7.902948 24 C 8.297190 6.772481 6.532925 6.569594 6.831157 25 C 7.330994 5.582352 5.284284 5.209801 5.523554 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185276 4.691547 3.804255 4.784204 4.697730 29 C 4.494304 5.048774 4.347008 5.135729 5.138231 30 C 4.200965 4.366716 3.844401 4.425721 4.666323 31 C 3.552305 3.092131 2.557080 3.118732 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552470 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363966 2.663329 1.921355 2.472348 3.049193 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080988 5.685918 5.840155 4.953272 5.697678 37 H 8.534395 6.468448 6.753670 6.299216 7.052527 38 H 9.997442 8.253890 8.482750 8.257865 8.857810 39 H 8.553822 7.242117 6.880431 7.045116 7.164636 40 H 6.797475 5.117075 4.578753 4.582208 4.736053 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318323 6.093918 5.431328 6.189493 6.109575 43 H 4.864511 5.049448 4.694522 5.099556 5.379724 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705159 27 C 4.868799 7.214354 6.516002 10.419262 7.308579 28 C 6.129118 8.515601 7.875302 11.751339 8.693168 29 C 6.577128 8.977048 8.524010 12.809453 9.495016 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758223 7.926033 7.030334 8.799365 7.104471 33 H 5.676929 7.564176 7.156225 11.192530 8.008403 34 H 2.412849 4.131834 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593340 2.152986 41 H 4.889233 7.110347 6.236387 9.647090 6.839882 42 H 7.644924 10.048568 9.603978 13.824589 10.567638 43 H 6.510055 8.765632 8.639021 13.542158 9.826065 44 H 3.359455 5.080233 4.953285 9.799769 6.063458 45 H 2.558976 3.872411 3.486076 8.044666 4.415512 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702956 4.532700 4.421028 9.433049 5.596886 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968026 8.999712 8.949289 7.849513 6.649638 27 C 8.627080 9.520707 9.268769 8.057583 6.989305 28 C 10.013377 10.905016 10.627661 9.395694 8.354505 29 C 10.780244 11.773019 11.622377 10.444199 9.319621 30 C 10.267453 11.363582 11.376930 10.291428 9.073737 31 C 8.911873 10.034647 10.110801 9.076655 7.824030 32 H 7.864015 8.295909 8.019434 7.269366 6.781771 33 H 9.012481 9.970216 10.029836 9.139207 8.090621 34 H 5.029979 5.920664 5.768062 4.661270 3.470929 35 H 6.797938 8.064088 8.383667 7.524511 6.151334 36 H 2.940042 4.261530 5.278849 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951737 8.568082 7.305833 6.341276 42 H 11.858815 12.839130 12.658989 11.461002 10.359977 43 H 11.003260 12.152269 12.248429 11.207985 9.956726 44 H 7.009024 8.164336 8.484997 7.726758 6.498036 45 H 5.334263 6.431820 6.740005 6.042431 4.861763 46 H 6.414794 7.393733 7.255763 6.089313 4.861985 47 H 6.811167 7.960488 8.092408 7.110133 5.798313 48 H 7.818127 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412822 6.188420 6.973843 7.048273 33 H 3.029092 3.507964 3.875452 3.858537 3.417126 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101935 36 H 7.271821 8.290021 9.587000 10.019007 9.199506 37 H 8.272372 9.073468 10.446844 11.099626 10.461876 38 H 9.975326 10.539745 11.925040 12.764317 12.310584 39 H 8.075406 8.097082 9.379275 10.520268 10.510324 40 H 5.840401 6.067577 7.410629 8.422307 8.265252 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960108 4.030725 45 H 3.453170 4.465137 5.683973 6.108591 5.413744 46 H 3.330049 3.685521 4.786146 5.491314 5.257805 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364396 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984729 4.935565 0.000000 35 H 2.822148 7.099984 4.714193 3.478506 0.000000 36 H 7.829287 8.731060 8.488423 5.171714 5.219332 37 H 9.082416 8.324434 9.186710 5.558864 6.815401 38 H 10.966863 9.044768 10.806470 6.942925 8.936757 39 H 9.374401 7.322490 9.420373 4.961587 8.060694 40 H 7.073846 6.434596 7.515177 2.703154 5.604245 41 H 3.371245 5.057967 4.092986 3.176182 4.531400 42 H 3.392061 7.731046 4.620598 6.934213 6.071463 43 H 2.137768 7.852771 3.940810 6.552824 4.572771 44 H 2.797190 5.163290 2.684543 3.641789 2.565129 45 H 4.096348 4.613392 3.793152 2.552761 3.055525 46 H 4.260153 7.309918 6.158308 2.615794 3.063792 47 H 4.433395 8.529698 6.745955 3.862673 2.517371 48 H 3.079702 7.765089 5.621469 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185552 8.732137 9.991789 7.243513 5.377680 42 H 11.087140 12.184150 13.834910 11.494844 9.443040 43 H 9.714822 11.114476 13.068563 11.478658 9.188328 44 H 5.966160 7.011624 8.965305 8.253366 6.074655 45 H 4.771184 5.428171 7.243881 6.627330 4.575102 46 H 5.814048 6.860939 8.424835 6.308776 3.967848 47 H 5.432720 7.011902 8.900545 7.515429 5.117065 48 H 6.732093 8.111674 9.907496 8.018153 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539711 7.164216 6.067576 1.773178 0.000000 46 H 3.523865 6.455240 6.092841 4.758838 4.400456 47 H 4.916997 6.925787 6.014495 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717384127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173324899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3027 2457. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000240 -0.000003018 -0.000001841 2 9 -0.000000454 -0.000001615 -0.000000885 3 9 0.000002144 0.000002623 0.000001281 4 8 0.000000707 0.000000684 0.000000465 5 7 -0.000002202 0.000000582 0.000000978 6 7 -0.000002284 0.000001468 0.000001282 7 7 -0.000002631 0.000002135 0.000002048 8 7 0.000000423 -0.000000887 -0.000000751 9 7 0.000000106 0.000001953 0.000001212 10 6 -0.000002713 0.000002435 0.000001801 11 6 -0.000002337 0.000001045 0.000001111 12 6 -0.000001380 -0.000000285 0.000000002 13 6 0.000000011 -0.000000177 -0.000000119 14 6 0.000000826 -0.000001211 -0.000001000 15 6 0.000002246 -0.000001165 -0.000001176 16 6 0.000000417 -0.000001658 -0.000001037 17 6 -0.000000367 -0.000002562 -0.000001565 18 6 0.000000008 -0.000001383 -0.000000823 19 6 0.000000142 0.000001386 0.000000910 20 6 0.000000016 -0.000000676 -0.000000510 21 6 -0.000000710 -0.000001092 -0.000000510 22 6 -0.000000798 -0.000000354 -0.000000115 23 6 0.000000161 0.000000636 0.000000398 24 6 0.000000806 0.000001100 0.000000525 25 6 0.000000761 0.000000440 0.000000097 26 6 0.000000485 0.000000189 -0.000000027 27 6 0.000001175 0.000001243 0.000000622 28 6 0.000001450 0.000001619 0.000000729 29 6 0.000001138 0.000000869 0.000000332 30 6 0.000000431 -0.000000219 -0.000000157 31 6 0.000000136 -0.000000503 -0.000000381 32 1 -0.000003033 0.000003038 0.000002492 33 1 -0.000002331 0.000000737 0.000000802 34 1 0.000000576 0.000000472 0.000000171 35 1 0.000000351 -0.000001959 -0.000001336 36 1 -0.000000731 -0.000003138 -0.000001899 37 1 -0.000001287 -0.000001924 -0.000000961 38 1 -0.000001242 -0.000000707 -0.000000204 39 1 0.000001384 0.000001932 0.000000968 40 1 0.000001349 0.000000702 0.000000217 41 1 0.000001450 0.000001858 0.000000908 42 1 0.000001371 0.000001157 0.000000478 43 1 0.000000159 -0.000000804 -0.000000539 44 1 -0.000001857 -0.000001013 -0.000000309 45 1 -0.000001702 -0.000000665 -0.000000125 46 1 0.000002726 -0.000000423 -0.000000757 47 1 0.000002742 -0.000001911 -0.000001718 48 1 0.000002600 -0.000000958 -0.000001086 ------------------------------------------------------------------- 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 0.000000179 RMS 0.000000040 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= -4.09D-11 DEPred=-2.44D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00285 0.00324 0.00440 0.00738 Eigenvalues --- 0.00864 0.00960 0.01467 0.01570 0.01653 Eigenvalues --- 0.01807 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02169 0.02180 0.02189 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02229 Eigenvalues --- 0.02233 0.02241 0.02248 0.02289 0.02423 Eigenvalues --- 0.02483 0.02549 0.02819 0.03332 0.04682 Eigenvalues --- 0.04764 0.04892 0.05257 0.05449 0.05556 Eigenvalues --- 0.05636 0.06040 0.06284 0.06742 0.07218 Eigenvalues --- 0.07323 0.08466 0.08500 0.09352 0.12673 Eigenvalues --- 0.15133 0.15689 0.15712 0.15911 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16012 Eigenvalues --- 0.16018 0.16097 0.16171 0.16943 0.18529 Eigenvalues --- 0.19323 0.20543 0.21206 0.22013 0.22075 Eigenvalues --- 0.22567 0.22939 0.23390 0.23631 0.23970 Eigenvalues --- 0.24192 0.24733 0.24941 0.24975 0.25023 Eigenvalues --- 0.25218 0.25470 0.25827 0.26105 0.26671 Eigenvalues --- 0.27830 0.29327 0.29609 0.30151 0.30540 Eigenvalues --- 0.31743 0.33467 0.34391 0.34480 0.34589 Eigenvalues --- 0.34607 0.34765 0.34919 0.34970 0.35291 Eigenvalues --- 0.35361 0.35389 0.35416 0.35436 0.35452 Eigenvalues --- 0.35666 0.35911 0.35983 0.36542 0.37224 Eigenvalues --- 0.40811 0.41345 0.42250 0.42317 0.42552 Eigenvalues --- 0.42932 0.43807 0.45374 0.46146 0.46501 Eigenvalues --- 0.46825 0.46928 0.47183 0.47311 0.47719 Eigenvalues --- 0.47986 0.48295 0.49540 0.51090 0.52375 Eigenvalues --- 0.52629 0.54213 0.54715 0.56034 0.59414 Eigenvalues --- 0.64058 0.67490 1.25850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.57666508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23386560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.048874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984125 6.706137 2 9 0 -2.014574 10.796685 2.824242 3 9 0 2.463393 9.476723 0.053990 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083143 11.159722 5.095714 6 7 0 2.108399 10.875176 5.925217 7 7 0 2.701534 12.489218 4.454499 8 7 0 -0.529408 7.361514 6.476529 9 7 0 3.815047 4.264656 11.912759 10 6 0 3.051159 11.699285 5.502534 11 6 0 1.454767 12.114417 4.224614 12 6 0 -0.144499 10.404042 5.144507 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321927 4.372471 15 6 0 -1.376579 7.099665 3.447252 16 6 0 -1.519661 7.874147 5.799958 17 6 0 -2.201432 7.296642 8.061834 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016172 4.736830 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089853 6.417441 10.052384 22 6 0 0.857290 5.853072 10.892010 23 6 0 2.034609 5.316329 10.349438 24 6 0 2.251971 5.351366 8.964670 25 6 0 1.295253 5.915041 8.134226 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203443 9.323683 2.033165 28 6 0 1.350278 9.800749 0.738564 29 6 0 0.393804 10.599931 0.128332 30 6 0 -0.749700 10.926432 0.851600 31 6 0 -0.894281 10.448272 2.144983 32 1 0 4.024241 11.735293 5.973501 33 1 0 0.793902 12.501138 3.462027 34 1 0 0.850296 7.942220 5.352174 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739562 7.104296 8.979495 37 1 0 -0.985719 6.851955 10.484577 38 1 0 0.697494 5.832631 11.965092 39 1 0 3.164000 4.935063 8.549195 40 1 0 1.454706 5.937324 7.061547 41 1 0 1.972473 8.706359 2.480771 42 1 0 0.542963 10.955974 -0.885306 43 1 0 -1.530238 11.547968 0.425600 44 1 0 -0.974817 11.057160 4.873906 45 1 0 -0.276672 10.078847 6.177616 46 1 0 -0.498258 6.482904 3.650939 47 1 0 -2.273625 6.494582 3.601255 48 1 0 -1.346447 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414152 3.858398 5.491499 2.827682 0.000000 6 N 5.917565 5.159565 6.045908 3.047687 1.349144 7 N 7.604058 5.269163 5.338195 4.416125 2.190412 8 N 2.553796 5.229275 7.394590 2.727141 4.351248 9 N 9.344872 12.619549 13.023939 8.918963 10.073596 10 C 7.198118 5.800826 5.913703 3.990298 2.080797 11 C 6.559113 3.966584 5.036752 3.752898 1.344753 12 C 4.052502 3.005824 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900301 2.441640 3.831593 15 C 3.744789 3.803044 5.648895 2.946743 5.025110 16 C 1.735309 4.200126 7.172804 2.922510 4.250359 17 C 1.714951 6.302189 9.520447 4.940418 5.874495 18 C 2.541750 6.310325 8.754661 4.026181 5.293007 19 C 8.184145 11.505254 12.134863 7.886121 9.076838 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667662 10.763185 5.996322 6.959434 22 C 6.075093 9.888165 11.540064 6.874741 7.861844 23 C 6.759628 10.151786 11.112559 6.676679 7.915310 24 C 6.290320 9.249852 9.821583 5.529563 7.076156 25 C 4.973021 7.936078 8.907319 4.400376 6.065000 26 C 5.254783 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647219 3.572775 28 C 7.602478 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046131 30 C 6.926493 2.346925 3.614112 4.796913 4.628850 31 C 5.593852 1.355670 4.073099 3.684500 3.622594 32 H 7.992778 6.875035 6.525182 4.707905 3.122795 33 H 6.729567 3.346561 4.852732 4.245482 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236095 35 H 2.858917 2.265076 6.244355 3.361191 4.105574 36 H 2.451071 7.214325 10.600179 6.001778 6.792887 37 H 4.426912 8.677567 11.295261 6.500027 7.202561 38 H 6.776694 10.749525 12.580627 7.893538 8.701436 39 H 7.115675 9.692850 9.658470 5.725134 7.416392 40 H 4.911198 7.321479 7.915216 3.567385 5.592495 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991350 6.008819 43 H 7.368382 2.559783 4.514116 5.766954 5.365675 44 H 4.108977 2.313021 6.127860 3.364892 2.072418 45 H 3.472623 3.844570 6.735674 2.717857 2.046436 46 H 4.221850 4.646650 5.538264 2.603948 5.144010 47 H 3.518538 4.379378 6.626884 3.933199 5.938420 48 H 4.646038 3.475291 4.927536 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080874 11.158358 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846228 0.000000 11 C 2.203407 1.322025 5.621224 11.238204 2.086595 12 C 2.430437 3.594993 3.343563 9.958880 3.466709 13 C 3.268522 4.342276 2.936266 9.932652 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704372 6.833216 3.156387 10.327393 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967624 17 C 5.995471 8.000924 2.305009 7.760192 7.315941 18 C 5.206124 7.320021 1.376169 6.856138 6.510264 19 C 8.151360 10.288399 6.471241 1.163345 9.003642 20 C 5.573472 7.803258 2.454857 5.389481 6.795780 21 C 6.460434 8.717490 3.724409 4.831534 7.646238 22 C 7.173272 9.427683 4.867731 3.509034 8.248498 23 C 7.104924 9.308352 5.075075 2.592286 8.078859 24 C 6.306454 8.455334 4.238822 3.509326 7.274693 25 C 5.490343 7.664060 2.858257 4.832229 6.592912 26 C 3.957639 4.230535 4.394417 11.253338 4.541658 27 C 4.286508 4.257669 5.157166 11.402658 4.592827 28 C 5.350749 4.781416 6.512091 12.711650 5.403040 29 C 6.051402 5.254593 7.186046 13.809899 6.095257 30 C 5.823483 5.228212 6.663107 13.695452 6.055991 31 C 4.846494 4.735949 5.331369 12.482961 5.329604 32 H 2.100616 2.150656 6.333932 9.546149 1.081663 33 H 3.230938 2.150396 6.103614 12.181207 3.146719 34 H 3.242442 4.990800 1.872158 8.084275 4.356826 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859363 8.892609 3.348997 7.722078 8.169187 37 H 6.822582 9.040818 4.065995 5.637479 8.038267 38 H 7.993623 10.234028 5.828130 3.490046 9.040024 39 H 6.579095 8.604979 4.881073 3.490969 7.419540 40 H 5.108908 7.160907 2.511428 5.648299 6.178946 41 H 4.072647 4.328643 4.902458 10.587077 4.387735 42 H 6.988586 5.960183 8.262368 14.807793 6.902757 43 H 6.628584 5.918267 7.425753 14.614155 6.840129 44 H 3.262605 3.967650 4.052726 10.891572 4.125043 45 H 2.527134 4.201039 2.745382 9.134486 3.762447 46 H 5.590979 6.852750 2.959203 9.580339 6.575514 47 H 6.617593 7.836829 3.472904 10.541612 7.684863 48 H 6.029063 6.810068 4.157571 11.271065 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162612 4.732621 4.781335 3.914692 4.691860 18 C 6.619168 4.331640 4.226599 3.661971 4.345315 19 C 10.280019 8.883219 8.850713 8.889018 9.228095 20 C 7.320522 5.299247 5.225587 4.916119 5.463737 21 C 8.294835 6.323230 6.462145 6.129667 6.763790 22 C 9.166002 7.399237 7.522840 7.323899 7.872013 23 C 9.168625 7.597673 7.555121 7.514638 7.902953 24 C 8.297139 6.772463 6.532915 6.569592 6.831166 25 C 7.330946 5.582333 5.284272 5.209799 5.523563 26 C 3.187109 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558732 2.529371 3.631771 3.688145 28 C 4.185275 4.691551 3.804255 4.784201 4.697722 29 C 4.494312 5.048777 4.347008 5.135726 5.138224 30 C 4.200978 4.366716 3.844401 4.425719 4.666319 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552472 33 H 1.080664 2.847656 3.526291 4.801457 5.821264 34 H 4.363943 2.663327 1.921355 2.472349 3.049197 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.081002 5.685930 5.840160 4.953271 5.697672 37 H 8.534436 6.468486 6.753693 6.299224 7.052522 38 H 9.997465 8.253917 8.482766 8.257870 8.857808 39 H 8.553748 7.242085 6.880412 7.045113 7.164648 40 H 6.797401 5.117037 4.578728 4.582203 4.736068 41 H 3.863142 3.802523 2.722930 3.875165 3.838190 42 H 5.318332 6.093921 5.431328 6.189489 6.109568 43 H 4.864528 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181710 2.753115 4.188104 46 H 5.988101 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768984 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610172 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809455 9.495018 30 C 5.864771 8.201852 7.933825 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758211 7.926018 7.030311 8.799313 7.104438 33 H 5.676931 7.564194 7.156228 11.192508 8.008397 34 H 2.412849 4.131837 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766928 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765635 8.639023 13.542159 9.826066 44 H 3.359464 5.080252 4.953296 9.799771 6.063466 45 H 2.558974 3.872421 3.486081 8.044667 4.415516 46 H 2.756285 4.797809 4.168873 8.518048 5.050299 47 H 2.702954 4.532690 4.421025 9.433054 5.596885 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968039 8.999723 8.949290 7.849504 6.649627 27 C 8.627093 9.520720 9.268771 8.057573 6.989293 28 C 10.013391 10.905029 10.627663 9.395684 8.354494 29 C 10.780257 11.773030 11.622379 10.444189 9.319610 30 C 10.267465 11.363593 11.376931 10.291419 9.073727 31 C 8.911885 10.034657 10.110802 9.076645 7.824019 32 H 7.864007 8.295893 8.019386 7.269289 6.781699 33 H 9.012502 9.970228 10.029818 9.139162 8.090579 34 H 5.029991 5.920673 5.768063 4.661260 3.470916 35 H 6.797942 8.064091 8.383668 7.524509 6.151330 36 H 2.940038 4.261528 5.278853 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174451 8.951750 8.568085 7.305823 6.341265 42 H 11.858827 12.839142 12.658991 11.460993 10.359966 43 H 11.003272 12.152279 12.248429 11.207975 9.956716 44 H 7.009050 8.164356 8.485000 7.726745 6.498022 45 H 5.334287 6.431839 6.740007 6.042415 4.861744 46 H 6.414794 7.393734 7.255770 6.089325 4.861997 47 H 6.811158 7.960481 8.092412 7.110146 5.798326 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412856 6.188466 6.973888 7.048308 33 H 3.029073 3.507932 3.875424 3.858521 3.417124 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099648 10.461898 38 H 9.975343 10.539764 11.925059 12.764336 12.310601 39 H 8.075387 8.097063 9.379256 10.520250 10.510306 40 H 5.840378 6.067552 7.410605 8.422285 8.265231 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984714 4.935541 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829291 8.731046 8.488446 5.171717 5.219331 37 H 9.082438 8.324451 9.186757 5.558884 6.815409 38 H 10.966879 9.044769 10.806498 6.942939 8.936762 39 H 9.374383 7.322386 9.420304 4.961569 8.060689 40 H 7.073825 6.434501 7.515109 2.703124 5.604239 41 H 3.371245 5.057999 4.092949 3.176184 4.531397 42 H 3.392061 7.731097 4.620585 6.934213 6.071460 43 H 2.137768 7.852805 3.940819 6.552823 4.572769 44 H 2.797187 5.163289 2.684556 3.641789 2.565134 45 H 4.096345 4.613386 3.793158 2.552760 3.055518 46 H 4.260151 7.309917 6.158288 2.615799 3.063792 47 H 4.433394 8.529696 6.745949 3.862675 2.517371 48 H 3.079701 7.765100 5.621456 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991809 7.243493 5.377652 42 H 11.087140 12.184172 13.834929 11.494826 9.443018 43 H 9.714824 11.114497 13.068579 11.478641 9.188309 44 H 5.966181 7.011668 8.965336 8.253340 6.074625 45 H 4.771195 5.428212 7.243910 6.627301 4.575065 46 H 5.814042 6.860934 8.424834 6.308792 3.967867 47 H 5.432708 7.011885 8.900533 7.515449 5.117090 48 H 6.732087 8.111672 9.907496 8.018164 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509636 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523855 6.455231 6.092838 4.758842 4.400455 47 H 4.916990 6.925779 6.014493 4.911584 4.844834 48 H 3.563051 5.188490 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716830218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172771185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000244 -0.000003014 -0.000001885 2 9 -0.000000449 -0.000001590 -0.000000982 3 9 0.000002208 0.000002633 0.000001237 4 8 0.000000627 0.000000796 0.000000166 5 7 -0.000001909 0.000001034 0.000000647 6 7 -0.000002087 0.000001355 0.000001383 7 7 -0.000003005 0.000002189 0.000001672 8 7 0.000000275 -0.000000836 -0.000000590 9 7 0.000000090 0.000001969 0.000001194 10 6 -0.000002742 0.000002109 0.000002197 11 6 -0.000002561 0.000001112 0.000001229 12 6 -0.000001455 -0.000000510 -0.000000030 13 6 0.000000189 -0.000000082 -0.000000191 14 6 0.000000767 -0.000001316 -0.000000915 15 6 0.000002299 -0.000001050 -0.000001052 16 6 0.000000408 -0.000001750 -0.000001139 17 6 -0.000000379 -0.000002502 -0.000001643 18 6 0.000000109 -0.000001464 -0.000000871 19 6 0.000000151 0.000001367 0.000000894 20 6 0.000000027 -0.000000663 -0.000000397 21 6 -0.000000700 -0.000001051 -0.000000677 22 6 -0.000000498 -0.000000452 -0.000000173 23 6 -0.000000073 0.000000749 0.000000467 24 6 0.000000739 0.000001086 0.000000548 25 6 0.000000765 0.000000383 0.000000151 26 6 0.000000511 0.000000170 0.000000066 27 6 0.000001238 0.000001263 0.000000558 28 6 0.000001282 0.000001601 0.000000920 29 6 0.000001192 0.000000887 0.000000284 30 6 0.000000518 -0.000000222 -0.000000232 31 6 0.000000040 -0.000000535 -0.000000292 32 1 -0.000002932 0.000003080 0.000002501 33 1 -0.000002220 0.000000699 0.000000949 34 1 0.000000573 0.000000370 0.000000317 35 1 0.000000341 -0.000001969 -0.000001328 36 1 -0.000000661 -0.000003159 -0.000001844 37 1 -0.000001309 -0.000001872 -0.000000962 38 1 -0.000001230 -0.000000686 -0.000000228 39 1 0.000001366 0.000001905 0.000000987 40 1 0.000001315 0.000000689 0.000000205 41 1 0.000001445 0.000001852 0.000000916 42 1 0.000001354 0.000001156 0.000000513 43 1 0.000000137 -0.000000801 -0.000000544 44 1 -0.000001829 -0.000001015 -0.000000362 45 1 -0.000001703 -0.000000563 -0.000000051 46 1 0.000002707 -0.000000431 -0.000000773 47 1 0.000002714 -0.000001963 -0.000001744 48 1 0.000002599 -0.000000960 -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 0.000000052 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 40 DE= 4.05D-11 DEPred=-1.05D-11 R=-3.86D+00 Trust test=-3.86D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00299 0.00335 0.00465 0.00669 Eigenvalues --- 0.00872 0.00964 0.01488 0.01565 0.01653 Eigenvalues --- 0.01807 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02189 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02232 Eigenvalues --- 0.02233 0.02240 0.02251 0.02289 0.02422 Eigenvalues --- 0.02486 0.02566 0.02818 0.03332 0.04686 Eigenvalues --- 0.04765 0.04902 0.05254 0.05431 0.05551 Eigenvalues --- 0.05635 0.06036 0.06298 0.06723 0.07219 Eigenvalues --- 0.07263 0.08474 0.08492 0.09355 0.12636 Eigenvalues --- 0.14900 0.15701 0.15716 0.15909 0.15979 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16012 Eigenvalues --- 0.16018 0.16098 0.16161 0.16891 0.18501 Eigenvalues --- 0.19251 0.20559 0.21201 0.22011 0.22126 Eigenvalues --- 0.22594 0.22939 0.23365 0.23670 0.23964 Eigenvalues --- 0.24192 0.24728 0.24944 0.24974 0.25016 Eigenvalues --- 0.25196 0.25470 0.25832 0.26108 0.26636 Eigenvalues --- 0.27862 0.29405 0.29600 0.30153 0.30521 Eigenvalues --- 0.31725 0.33479 0.34389 0.34480 0.34578 Eigenvalues --- 0.34607 0.34770 0.34902 0.34979 0.35291 Eigenvalues --- 0.35360 0.35390 0.35413 0.35435 0.35453 Eigenvalues --- 0.35667 0.35912 0.35974 0.36545 0.37221 Eigenvalues --- 0.40758 0.41367 0.42202 0.42303 0.42602 Eigenvalues --- 0.42918 0.43746 0.45374 0.46183 0.46462 Eigenvalues --- 0.46804 0.46974 0.47146 0.47297 0.47697 Eigenvalues --- 0.47995 0.48251 0.49536 0.50968 0.52303 Eigenvalues --- 0.52664 0.54213 0.54804 0.56026 0.59499 Eigenvalues --- 0.63891 0.67406 1.25816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.69045003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37934603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 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0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94409 -0.00000 0.00000 0.00001 0.00001 0.94410 D31 3.06640 0.00000 0.00000 0.00001 0.00001 3.06641 D32 -1.10369 0.00000 0.00000 0.00001 0.00001 -1.10368 D33 3.06501 -0.00000 0.00000 0.00001 0.00001 3.06502 D34 -1.09586 0.00000 0.00000 0.00001 0.00001 -1.09585 D35 1.01723 0.00000 0.00000 0.00001 0.00001 1.01724 D36 -1.11996 -0.00000 0.00000 0.00001 0.00001 -1.11995 D37 1.00235 0.00000 0.00000 0.00001 0.00001 1.00236 D38 3.11544 0.00000 0.00000 0.00001 0.00001 3.11545 D39 -1.04035 0.00000 0.00000 0.00000 0.00000 -1.04035 D40 1.07900 0.00000 0.00000 0.00000 0.00000 1.07900 D41 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D42 3.12869 0.00000 0.00000 0.00000 0.00000 3.12869 D43 -1.03514 0.00000 0.00000 0.00000 0.00000 -1.03514 D44 1.03102 -0.00000 0.00000 0.00000 0.00000 1.03102 D45 1.03268 -0.00000 0.00000 0.00000 0.00000 1.03268 D46 -3.13116 0.00000 0.00000 0.00000 0.00000 -3.13115 D47 -1.06499 -0.00000 0.00000 0.00000 0.00000 -1.06499 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.173410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984133 6.706140 2 9 0 -2.014574 10.796675 2.824238 3 9 0 2.463411 9.476739 0.054004 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083135 11.159728 5.095710 6 7 0 2.108404 10.875180 5.925195 7 7 0 2.701503 12.489248 4.454490 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815039 4.264637 11.912756 10 6 0 3.051151 11.699303 5.502509 11 6 0 1.454736 12.114439 4.224619 12 6 0 -0.144501 10.404036 5.144509 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321920 4.372470 15 6 0 -1.376571 7.099658 3.447252 16 6 0 -1.519659 7.874142 5.799958 17 6 0 -2.201428 7.296651 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016165 4.736815 11.211173 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089838 6.417469 10.052387 22 6 0 0.857303 5.853096 10.892013 23 6 0 2.034605 5.316318 10.349437 24 6 0 2.251951 5.351324 8.964666 25 6 0 1.295235 5.915003 8.134222 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203453 9.323688 2.033172 28 6 0 1.350291 9.800758 0.738573 29 6 0 0.393816 10.599937 0.128339 30 6 0 -0.749693 10.926431 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024240 11.735315 5.973462 33 1 0 0.793857 12.501164 3.462047 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242558 8.956602 4.125283 36 1 0 -2.739556 7.104312 8.979501 37 1 0 -0.985689 6.852012 10.484582 38 1 0 0.697519 5.832679 11.965098 39 1 0 3.163966 4.934993 8.549189 40 1 0 1.454676 5.937263 7.061541 41 1 0 1.972484 8.706367 2.480780 42 1 0 0.542978 10.955984 -0.885297 43 1 0 -1.530232 11.547964 0.425600 44 1 0 -0.974824 11.057148 4.873911 45 1 0 -0.276668 10.078842 6.177619 46 1 0 -0.498250 6.482898 3.650942 47 1 0 -2.273617 6.494574 3.601252 48 1 0 -1.346437 7.412661 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414143 3.858392 5.491486 2.827690 0.000000 6 N 5.917568 5.159559 6.045871 3.047683 1.349144 7 N 7.604048 5.269147 5.338181 4.416144 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351258 9 N 9.344871 12.619551 13.023937 8.918963 10.073614 10 C 7.198118 5.800814 5.913666 3.990305 2.080796 11 C 6.559097 3.966571 5.036756 3.752920 1.344753 12 C 4.052490 3.005826 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302184 9.520448 4.940415 5.874490 18 C 2.541750 6.310323 8.754661 4.026179 5.293011 19 C 8.184144 11.505256 12.134861 7.886121 9.076856 20 C 3.979980 7.583738 9.424505 4.683723 5.987626 21 C 4.700483 8.667652 10.763173 5.996310 6.959421 22 C 6.075093 9.888157 11.540053 6.874732 7.861837 23 C 6.759627 10.151787 11.112558 6.676679 7.915326 24 C 6.290318 9.249861 9.821593 5.529574 7.076194 25 C 4.973019 7.936088 8.907331 4.400389 6.065038 26 C 5.254780 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033658 4.571960 29 C 7.848388 3.620348 2.355913 4.946493 5.046118 30 C 6.926490 2.346925 3.614112 4.796912 4.628838 31 C 5.593848 1.355670 4.073099 3.684500 3.622585 32 H 7.992783 6.875022 6.525131 4.707908 3.122795 33 H 6.729543 3.346546 4.852764 4.245509 2.133539 34 H 4.077371 4.769267 5.746958 0.978828 3.236106 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214320 10.600179 6.001775 6.792879 37 H 4.426913 8.677548 11.295240 6.500007 7.202527 38 H 6.776695 10.749512 12.580609 7.893523 8.701416 39 H 7.115673 9.692866 9.658489 5.725155 7.416448 40 H 4.911195 7.321497 7.915240 3.567415 5.592555 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887208 4.508560 2.599714 5.991349 6.008805 43 H 7.368379 2.559783 4.514116 5.766954 5.365663 44 H 4.108955 2.313025 6.127860 3.364892 2.072417 45 H 3.472615 3.844576 6.735668 2.717856 2.046437 46 H 4.221857 4.646649 5.538275 2.603946 5.144014 47 H 3.518550 4.379375 6.626894 3.933198 5.938422 48 H 4.646044 3.475289 4.927546 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428084 6.389144 0.000000 9 N 9.080902 11.158401 7.616915 0.000000 10 C 1.321595 1.358164 5.708380 9.846271 0.000000 11 C 2.203408 1.322025 5.621236 11.238233 2.086595 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268516 4.342281 2.936266 9.932652 4.233656 14 C 4.599199 5.839066 2.466996 10.019265 5.690944 15 C 5.704369 6.833220 3.156384 10.327387 6.707126 16 C 4.710070 6.397476 1.304278 8.879968 5.967633 17 C 5.995479 8.000922 2.305009 7.760191 7.315948 18 C 5.206138 7.320033 1.376169 6.856137 6.510281 19 C 8.151387 10.288440 6.471241 1.163345 9.003683 20 C 5.573492 7.803279 2.454857 5.389480 6.795806 21 C 6.460431 8.717485 3.724406 4.831534 7.646239 22 C 7.173274 9.427687 4.867728 3.509034 8.248507 23 C 7.104950 9.308387 5.075074 2.592286 8.078897 24 C 6.306503 8.455398 4.238823 3.509326 7.274758 25 C 5.490392 7.664119 2.858259 4.832229 6.592972 26 C 3.957621 4.230529 4.394417 11.253338 4.541642 27 C 4.286480 4.257664 5.157168 11.402657 4.592803 28 C 5.350716 4.781400 6.512092 12.711648 5.403007 29 C 6.051373 5.254569 7.186048 13.809898 6.095222 30 C 5.823460 5.228188 6.663108 13.695452 6.055962 31 C 4.846478 4.735932 5.331370 12.482961 5.329584 32 H 2.100616 2.150657 6.333955 9.546204 1.081664 33 H 3.230938 2.150396 6.103623 12.181232 3.146720 34 H 3.242448 4.990823 1.872159 8.084274 4.356842 35 H 5.084437 6.085368 3.317765 10.924915 6.119029 36 H 6.859370 8.892603 3.348997 7.722076 8.169193 37 H 6.822559 9.040787 4.065990 5.637480 8.038244 38 H 7.993612 10.234016 5.828127 3.490047 9.040017 39 H 6.579162 8.605068 4.881076 3.490968 7.419628 40 H 5.108979 7.160991 2.511433 5.648299 6.179031 41 H 4.072618 4.328647 4.902460 10.587075 4.387714 42 H 6.988554 5.960156 8.262370 14.807791 6.902718 43 H 6.628564 5.918239 7.425753 14.614155 6.840101 44 H 3.262608 3.967645 4.052721 10.891572 4.125042 45 H 2.527141 4.201039 2.745385 9.134486 3.762452 46 H 5.590976 6.852762 2.959199 9.580330 6.575518 47 H 6.617593 7.836833 3.472902 10.541606 7.684864 48 H 6.029053 6.810069 4.157567 11.271058 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732610 4.781330 3.914692 4.691865 18 C 6.619172 4.331635 4.226597 3.661970 4.345315 19 C 10.280046 8.883222 8.850713 8.889016 9.228089 20 C 7.320534 5.299245 5.225586 4.916119 5.463735 21 C 8.294822 6.323210 6.462133 6.129663 6.763792 22 C 9.165997 7.399221 7.522830 7.323896 7.872012 23 C 9.168648 7.597675 7.555121 7.514636 7.902948 24 C 8.297188 6.772480 6.532925 6.569593 6.831157 25 C 7.330993 5.582352 5.284284 5.209800 5.523554 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691548 3.804255 4.784204 4.697730 29 C 4.494305 5.048774 4.347008 5.135728 5.138230 30 C 4.200966 4.366715 3.844401 4.425721 4.666323 31 C 3.552305 3.092131 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526304 4.801460 5.821275 34 H 4.363965 2.663329 1.921355 2.472348 3.049194 35 H 4.863310 2.745128 2.170150 1.093048 2.158217 36 H 8.080988 5.685918 5.840155 4.953272 5.697678 37 H 8.534398 6.468451 6.753671 6.299217 7.052526 38 H 9.997445 8.253892 8.482751 8.257865 8.857809 39 H 8.553819 7.242116 6.880430 7.045116 7.164636 40 H 6.797472 5.117074 4.578752 4.582208 4.736054 41 H 3.863158 3.802519 2.722929 3.875168 3.838196 42 H 5.318323 6.093918 5.431328 6.189492 6.109575 43 H 4.864511 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705160 27 C 4.868799 7.214354 6.516002 10.419263 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693168 29 C 6.577128 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201849 7.933824 12.641746 9.044876 31 C 4.513985 6.830117 6.574569 11.406491 7.713096 32 H 6.758223 7.926032 7.030334 8.799365 7.104471 33 H 5.676929 7.564176 7.156226 11.192530 8.008403 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647091 6.839883 42 H 7.644924 10.048567 9.603978 13.824590 10.567638 43 H 6.510054 8.765631 8.639021 13.542159 9.826065 44 H 3.359455 5.080233 4.953285 9.799770 6.063458 45 H 2.558976 3.872411 3.486076 8.044667 4.415513 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949290 7.849513 6.649638 27 C 8.627081 9.520709 9.268770 8.057583 6.989305 28 C 10.013379 10.905018 10.627662 9.395694 8.354505 29 C 10.780246 11.773020 11.622378 10.444199 9.319621 30 C 10.267453 11.363583 11.376931 10.291428 9.073737 31 C 8.911874 10.034648 10.110802 9.076654 7.824029 32 H 7.864016 8.295910 8.019434 7.269364 6.781768 33 H 9.012483 9.970218 10.029836 9.139206 8.090620 34 H 5.029980 5.920665 5.768062 4.661270 3.470928 35 H 6.797938 8.064088 8.383668 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878727 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951739 8.568084 7.305833 6.341277 42 H 11.858816 12.839132 12.658990 11.461003 10.359977 43 H 11.003261 12.152269 12.248429 11.207984 9.956725 44 H 7.009026 8.164337 8.484997 7.726758 6.498035 45 H 5.334265 6.431822 6.740006 6.042431 4.861762 46 H 6.414794 7.393733 7.255763 6.089313 4.861985 47 H 6.811166 7.960487 8.092408 7.110133 5.798313 48 H 7.818127 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507774 5.412825 6.188423 6.973846 7.048275 33 H 3.029091 3.507963 3.875451 3.858536 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101934 36 H 7.271821 8.290021 9.587000 10.019007 9.199505 37 H 8.272374 9.073470 10.446846 11.099628 10.461878 38 H 9.975327 10.539747 11.925042 12.764319 12.310586 39 H 8.075405 8.097082 9.379275 10.520268 10.510323 40 H 5.840400 6.067577 7.410628 8.422306 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960108 4.030725 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685521 4.786146 5.491314 5.257805 47 H 4.009233 4.748977 5.679657 6.002527 5.433625 48 H 2.665101 3.207613 3.966971 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984728 4.935564 0.000000 35 H 2.822147 7.099983 4.714193 3.478506 0.000000 36 H 7.829287 8.731059 8.488423 5.171715 5.219331 37 H 9.082418 8.324436 9.186714 5.558866 6.815401 38 H 10.966864 9.044770 10.806473 6.942926 8.936758 39 H 9.374400 7.322487 9.420371 4.961586 8.060694 40 H 7.073844 6.434592 7.515174 2.703152 5.604245 41 H 3.371245 5.057969 4.092985 3.176183 4.531400 42 H 3.392061 7.731049 4.620597 6.934213 6.071463 43 H 2.137768 7.852772 3.940810 6.552824 4.572770 44 H 2.797189 5.163290 2.684544 3.641789 2.565129 45 H 4.096348 4.613392 3.793152 2.552761 3.055525 46 H 4.260153 7.309918 6.158307 2.615795 3.063792 47 H 4.433395 8.529698 6.745955 3.862673 2.517371 48 H 3.079702 7.765090 5.621469 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732139 9.991791 7.243513 5.377679 42 H 11.087140 12.184152 13.834912 11.494844 9.443039 43 H 9.714821 11.114477 13.068564 11.478658 9.188327 44 H 5.966160 7.011627 8.965308 8.253365 6.074654 45 H 4.771184 5.428174 7.243883 6.627329 4.575100 46 H 5.814048 6.860938 8.424835 6.308777 3.967849 47 H 5.432720 7.011900 8.900543 7.515430 5.117066 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509639 0.000000 45 H 4.539712 7.164216 6.067575 1.773178 0.000000 46 H 3.523864 6.455240 6.092841 4.758838 4.400456 47 H 4.916997 6.925786 6.014494 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717067456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173008246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.66D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2960 2758. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000246 -0.000003020 -0.000001865 2 9 -0.000000482 -0.000001592 -0.000000919 3 9 0.000002136 0.000002623 0.000001283 4 8 0.000000664 0.000000727 0.000000424 5 7 -0.000002140 0.000000613 0.000000944 6 7 -0.000002313 0.000001516 0.000001225 7 7 -0.000002664 0.000002237 0.000001934 8 7 0.000000392 -0.000000866 -0.000000748 9 7 0.000000157 0.000001930 0.000001255 10 6 -0.000002730 0.000002294 0.000001938 11 6 -0.000002364 0.000000979 0.000001163 12 6 -0.000001363 -0.000000293 0.000000030 13 6 0.000000033 -0.000000139 -0.000000134 14 6 0.000000780 -0.000001247 -0.000000986 15 6 0.000002279 -0.000001152 -0.000001164 16 6 0.000000467 -0.000001656 -0.000001044 17 6 -0.000000385 -0.000002564 -0.000001540 18 6 0.000000018 -0.000001363 -0.000000893 19 6 -0.000000142 0.000001540 0.000000662 20 6 0.000000019 -0.000000687 -0.000000498 21 6 -0.000000682 -0.000001103 -0.000000446 22 6 -0.000000585 -0.000000459 -0.000000182 23 6 0.000000224 0.000000607 0.000000478 24 6 0.000000786 0.000001093 0.000000735 25 6 0.000000822 0.000000396 0.000000115 26 6 0.000000512 0.000000175 0.000000016 27 6 0.000001148 0.000001250 0.000000642 28 6 0.000001469 0.000001605 0.000000729 29 6 0.000001126 0.000000871 0.000000333 30 6 0.000000419 -0.000000209 -0.000000167 31 6 0.000000173 -0.000000514 -0.000000375 32 1 -0.000003009 0.000003059 0.000002486 33 1 -0.000002313 0.000000725 0.000000808 34 1 0.000000575 0.000000461 0.000000167 35 1 0.000000354 -0.000001984 -0.000001325 36 1 -0.000000731 -0.000003150 -0.000001884 37 1 -0.000001320 -0.000001917 -0.000000969 38 1 -0.000001266 -0.000000704 -0.000000246 39 1 0.000001352 0.000001964 0.000000962 40 1 0.000001339 0.000000726 0.000000196 41 1 0.000001461 0.000001848 0.000000908 42 1 0.000001371 0.000001156 0.000000480 43 1 0.000000163 -0.000000804 -0.000000542 44 1 -0.000001842 -0.000001018 -0.000000301 45 1 -0.000001703 -0.000000653 -0.000000126 46 1 0.000002714 -0.000000424 -0.000000762 47 1 0.000002732 -0.000001918 -0.000001718 48 1 0.000002598 -0.000000957 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000047 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= -3.64D-12 DEPred=-1.17D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00210 0.00279 0.00321 0.00427 0.00784 Eigenvalues --- 0.00863 0.00960 0.01460 0.01580 0.01653 Eigenvalues --- 0.01808 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02169 0.02179 0.02190 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02230 Eigenvalues --- 0.02233 0.02241 0.02249 0.02291 0.02425 Eigenvalues --- 0.02483 0.02547 0.02821 0.03330 0.04682 Eigenvalues --- 0.04770 0.04891 0.05260 0.05464 0.05557 Eigenvalues --- 0.05635 0.06049 0.06275 0.06746 0.07226 Eigenvalues --- 0.07359 0.08469 0.08504 0.09357 0.12684 Eigenvalues --- 0.15162 0.15696 0.15741 0.15907 0.15980 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16018 0.16094 0.16167 0.16938 0.18526 Eigenvalues --- 0.19362 0.20500 0.21253 0.22014 0.22058 Eigenvalues --- 0.22557 0.22944 0.23402 0.23655 0.23976 Eigenvalues --- 0.24188 0.24729 0.24939 0.24974 0.25019 Eigenvalues --- 0.25215 0.25465 0.25830 0.26107 0.26715 Eigenvalues --- 0.27916 0.29387 0.29618 0.30162 0.30544 Eigenvalues --- 0.31781 0.33477 0.34393 0.34477 0.34590 Eigenvalues --- 0.34602 0.34770 0.34914 0.34978 0.35294 Eigenvalues --- 0.35360 0.35390 0.35427 0.35433 0.35453 Eigenvalues --- 0.35667 0.35912 0.35986 0.36544 0.37233 Eigenvalues --- 0.40470 0.41370 0.42291 0.42366 0.42640 Eigenvalues --- 0.42915 0.43820 0.45374 0.46328 0.46554 Eigenvalues --- 0.46829 0.47050 0.47156 0.47348 0.47712 Eigenvalues --- 0.48006 0.48312 0.49561 0.51198 0.52377 Eigenvalues --- 0.52591 0.54219 0.54761 0.56048 0.59489 Eigenvalues --- 0.64106 0.67491 1.25772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.59282656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10121454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05382 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00003 -0.00003 -1.55483 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58890 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53998 D17 1.47930 -0.00000 0.00000 -0.00003 -0.00003 1.47927 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66019 D19 -2.70907 -0.00000 0.00000 -0.00003 -0.00003 -2.70910 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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-0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.200061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995482 7.984120 6.706135 2 9 0 -2.014574 10.796694 2.824244 3 9 0 2.463380 9.476709 0.053981 4 8 0 1.049181 8.394207 4.507034 5 7 0 1.083150 11.159718 5.095717 6 7 0 2.108395 10.875174 5.925232 7 7 0 2.701553 12.489200 4.454506 8 7 0 -0.529407 7.361519 6.476529 9 7 0 3.815050 4.264667 11.912761 10 6 0 3.051164 11.699274 5.502550 11 6 0 1.454787 12.114404 4.224612 12 6 0 -0.144497 10.404045 5.144506 13 6 0 -0.084157 9.167643 4.204674 14 6 0 -1.387676 8.321931 4.372471 15 6 0 -1.376583 7.099669 3.447252 16 6 0 -1.519661 7.874150 5.799959 17 6 0 -2.201434 7.296635 8.061831 18 6 0 -0.888156 7.035745 7.764555 19 6 0 3.016175 4.736840 11.211175 20 6 0 0.111805 6.450764 8.664152 21 6 0 -0.089862 6.417423 10.052381 22 6 0 0.857281 5.853057 10.892008 23 6 0 2.034612 5.316336 10.349438 24 6 0 2.251984 5.351392 8.964673 25 6 0 1.295265 5.915064 8.134228 26 6 0 0.062667 9.644587 2.768707 27 6 0 1.203436 9.323679 2.033160 28 6 0 1.350269 9.800741 0.738557 29 6 0 0.393795 10.599926 0.128328 30 6 0 -0.749705 10.926433 0.851598 31 6 0 -0.894283 10.448276 2.144982 32 1 0 4.024242 11.735282 5.973527 33 1 0 0.793931 12.501121 3.462015 34 1 0 0.850295 7.942224 5.352172 35 1 0 -2.242562 8.956615 4.125288 36 1 0 -2.739566 7.104285 8.979490 37 1 0 -0.985737 6.851920 10.484573 38 1 0 0.697477 5.832600 11.965089 39 1 0 3.164021 4.935107 8.549200 40 1 0 1.454726 5.937361 7.061550 41 1 0 1.972465 8.706353 2.480765 42 1 0 0.542953 10.955966 -0.885312 43 1 0 -1.530242 11.547971 0.425599 44 1 0 -0.974811 11.057167 4.873906 45 1 0 -0.276672 10.078850 6.177615 46 1 0 -0.498262 6.482908 3.650937 47 1 0 -2.273629 6.494587 3.601257 48 1 0 -1.346454 7.412673 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893040 0.000000 3 F 8.733737 5.428516 0.000000 4 O 4.622069 4.241499 4.795983 0.000000 5 N 5.414159 3.858403 5.491508 2.827676 0.000000 6 N 5.917565 5.159570 6.045934 3.047690 1.349144 7 N 7.604065 5.269173 5.338207 4.416114 2.190412 8 N 2.553796 5.229277 7.394588 2.727141 4.351241 9 N 9.344871 12.619549 13.023942 8.918964 10.073584 10 C 7.198119 5.800834 5.913730 3.990295 2.080796 11 C 6.559123 3.966592 5.036751 3.752884 1.344753 12 C 4.052510 3.005824 5.794344 2.422950 1.442408 13 C 4.016696 2.878525 4.879931 1.405019 2.474859 14 C 2.853970 2.985709 5.900297 2.441639 3.831593 15 C 3.744785 3.803046 5.648887 2.946744 5.025109 16 C 1.735309 4.200128 7.172801 2.922510 4.250358 17 C 1.714952 6.302194 9.520446 4.940420 5.874499 18 C 2.541750 6.310328 8.754659 4.026182 5.293005 19 C 8.184145 11.505254 12.134864 7.886121 9.076827 20 C 3.979980 7.583741 9.424506 4.683725 5.987612 21 C 4.700482 8.667670 10.763192 5.996330 6.959443 22 C 6.075092 9.888171 11.540071 6.874748 7.861849 23 C 6.759628 10.151787 11.112560 6.676680 7.915301 24 C 6.290321 9.249848 9.821577 5.529557 7.076132 25 C 4.973022 7.936074 8.907312 4.400369 6.064977 26 C 5.254785 2.375997 3.627857 2.357634 2.958375 27 C 6.423553 3.626454 2.351176 2.647218 3.572781 28 C 7.602477 4.082178 1.346350 4.033659 4.571981 29 C 7.848388 3.620348 2.355913 4.946493 5.046140 30 C 6.926495 2.346925 3.614113 4.796913 4.628858 31 C 5.593856 1.355670 4.073099 3.684500 3.622599 32 H 7.992776 6.875044 6.525218 4.707905 3.122795 33 H 6.729582 3.346569 4.852713 4.245463 2.133539 34 H 4.077373 4.769265 5.746958 0.978827 3.236087 35 H 2.858917 2.265079 6.244352 3.361191 4.105576 36 H 2.451070 7.214330 10.600178 6.001781 6.792893 37 H 4.426911 8.677579 11.295272 6.500040 7.202582 38 H 6.776693 10.749534 12.580637 7.893549 8.701448 39 H 7.115676 9.692841 9.658458 5.725123 7.416358 40 H 4.911200 7.321470 7.915201 3.567368 5.592458 41 H 6.561697 4.514862 2.593015 2.248478 3.694300 42 H 8.887208 4.508560 2.599714 5.991349 6.008829 43 H 7.368385 2.559783 4.514116 5.766954 5.365684 44 H 4.108990 2.313022 6.127862 3.364892 2.072419 45 H 3.472629 3.844568 6.735678 2.717857 2.046435 46 H 4.221846 4.646652 5.538254 2.603948 5.144007 47 H 3.518529 4.379381 6.626875 3.933199 5.938420 48 H 4.646033 3.475293 4.927528 3.337752 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428058 6.389116 0.000000 9 N 9.080857 11.158333 7.616916 0.000000 10 C 1.321595 1.358164 5.708349 9.846202 0.000000 11 C 2.203407 1.322025 5.621216 11.238187 2.086595 12 C 2.430436 3.594993 3.343562 9.958878 3.466708 13 C 3.268527 4.342274 2.936265 9.932652 4.233661 14 C 4.599199 5.839063 2.466997 10.019267 5.690943 15 C 5.704375 6.833213 3.156390 10.327397 6.707128 16 C 4.710057 6.397467 1.304278 8.879970 5.967619 17 C 5.995467 8.000926 2.305009 7.760191 7.315937 18 C 5.206116 7.320015 1.376169 6.856138 6.510254 19 C 8.151344 10.288375 6.471241 1.163345 9.003617 20 C 5.573461 7.803245 2.454857 5.389480 6.795765 21 C 6.460436 8.717493 3.724411 4.831533 7.646238 22 C 7.173271 9.427681 4.867732 3.509033 8.248493 23 C 7.104908 9.308331 5.075076 2.592285 8.078837 24 C 6.306424 8.455296 4.238821 3.509326 7.274654 25 C 5.490313 7.664025 2.858256 4.832229 6.592875 26 C 3.957651 4.230539 4.394417 11.253339 4.541669 27 C 4.286527 4.257675 5.157165 11.402660 4.592845 28 C 5.350772 4.781428 6.512090 12.711651 5.403064 29 C 6.051423 5.254610 7.186045 13.809901 6.095281 30 C 5.823498 5.228228 6.663107 13.695453 6.056010 31 C 4.846505 4.735959 5.331370 12.482962 5.329617 32 H 2.100616 2.150657 6.333919 9.546117 1.081664 33 H 3.230938 2.150396 6.103608 12.181192 3.146719 34 H 3.242439 4.990787 1.872158 8.084276 4.356818 35 H 5.084437 6.085377 3.317765 10.924915 6.119033 36 H 6.859360 8.892613 3.348998 7.722079 8.169185 37 H 6.822596 9.040838 4.065998 5.637478 8.038281 38 H 7.993629 10.234037 5.828132 3.490045 9.040028 39 H 6.579054 8.604925 4.881071 3.490969 7.419486 40 H 5.108864 7.160856 2.511426 5.648299 6.178894 41 H 4.072667 4.328643 4.902456 10.587079 4.387751 42 H 6.988608 5.960202 8.262367 14.807794 6.902783 43 H 6.628598 5.918285 7.425753 14.614156 6.840147 44 H 3.262602 3.967653 4.052728 10.891570 4.125042 45 H 2.527128 4.201038 2.745380 9.134484 3.762444 46 H 5.590982 6.852743 2.959206 9.580344 6.575513 47 H 6.617593 7.836827 3.472905 10.541615 7.684862 48 H 6.029069 6.810069 4.157573 11.271069 6.880235 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324477 1.554225 0.000000 14 C 4.741762 2.544942 1.562864 0.000000 15 C 5.811068 3.913772 2.553540 1.532997 0.000000 16 C 5.413761 2.953145 2.505739 1.501882 2.481033 17 C 7.162618 4.732629 4.781338 3.914692 4.691857 18 C 6.619166 4.331643 4.226601 3.661971 4.345315 19 C 10.280002 8.883217 8.850713 8.889019 9.228098 20 C 7.320515 5.299248 5.225589 4.916120 5.463738 21 C 8.294843 6.323241 6.462153 6.129670 6.763790 22 C 9.166005 7.399245 7.522846 7.323901 7.872013 23 C 9.168611 7.597672 7.555122 7.514639 7.902956 24 C 8.297110 6.772451 6.532910 6.569592 6.831172 25 C 7.330918 5.582321 5.284266 5.209798 5.523568 26 C 3.187107 2.502821 1.520209 2.534753 3.001412 27 C 3.557216 3.558734 2.529371 3.631768 3.688140 28 C 4.185276 4.691555 3.804256 4.784198 4.697716 29 C 4.494318 5.048780 4.347008 5.135724 5.138219 30 C 4.200986 4.366718 3.844401 4.425719 4.666317 31 C 3.552319 3.092132 2.557080 3.118732 3.625146 32 H 3.131220 4.453971 5.157572 6.595695 7.552475 33 H 1.080664 2.847657 3.526281 4.801455 5.821257 34 H 4.363930 2.663324 1.921354 2.472348 3.049198 35 H 4.863320 2.745129 2.170149 1.093048 2.158218 36 H 8.081012 5.685939 5.840163 4.953271 5.697667 37 H 8.534460 6.468507 6.753706 6.299228 7.052519 38 H 9.997477 8.253931 8.482776 8.257873 8.857807 39 H 8.553704 7.242066 6.880402 7.045111 7.164656 40 H 6.797358 5.117014 4.578714 4.582201 4.736077 41 H 3.863134 3.802526 2.722930 3.875162 3.838183 42 H 5.318340 6.093924 5.431328 6.189487 6.109562 43 H 4.864539 5.049450 4.694522 5.099555 5.379720 44 H 2.728054 1.090511 2.193499 2.811301 4.225939 45 H 3.309932 1.091117 2.181709 2.753114 4.188103 46 H 5.988092 4.210845 2.772347 2.166489 1.092396 47 H 6.772887 4.711548 3.507581 2.172296 1.092947 48 H 5.768981 4.233603 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716935 3.032168 2.500748 3.716803 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942876 3.760027 2.451211 2.424726 25 C 4.148571 3.760436 2.481916 3.717169 1.402986 26 C 3.850545 6.217411 5.715647 10.202179 6.705162 27 C 4.868795 7.214356 6.516003 10.419265 7.308581 28 C 6.129114 8.515603 7.875303 11.751343 8.693170 29 C 6.577125 8.977050 8.524011 12.809456 9.495018 30 C 5.864771 8.201854 7.933827 12.641747 9.044878 31 C 4.513987 6.830124 6.574573 11.406491 7.713099 32 H 6.758204 7.926011 7.030297 8.799281 7.104418 33 H 5.676931 7.564205 7.156228 11.192493 8.008392 34 H 2.412849 4.131838 3.108618 7.020929 3.706620 35 H 2.121046 4.272423 4.332254 9.781135 5.694175 36 H 3.491458 1.081056 2.215510 6.611639 2.942252 37 H 4.824483 2.746883 2.727968 4.584410 2.163205 38 H 6.862394 5.077647 4.648254 2.673095 3.409006 39 H 6.175207 5.882385 4.631251 2.673439 3.409759 40 H 3.766928 4.026871 2.681372 4.593338 2.152986 41 H 4.889228 7.110347 6.236387 9.647094 6.839884 42 H 7.644921 10.048569 9.603979 13.824592 10.567639 43 H 6.510055 8.765638 8.639024 13.542159 9.826068 44 H 3.359469 5.080263 4.953302 9.799770 6.063469 45 H 2.558973 3.872428 3.486083 8.044665 4.415517 46 H 2.756285 4.797806 4.168873 8.518053 5.050301 47 H 2.702953 4.532683 4.421023 9.433056 5.596885 48 H 3.435156 5.726850 5.396925 10.189368 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968046 8.999730 8.949291 7.849498 6.649621 27 C 8.627100 9.520726 9.268772 8.057567 6.989286 28 C 10.013398 10.905036 10.627664 9.395679 8.354487 29 C 10.780264 11.773037 11.622380 10.444184 9.319604 30 C 10.267472 11.363599 11.376932 10.291414 9.073722 31 C 8.911893 10.034664 10.110803 9.076640 7.824014 32 H 7.864002 8.295883 8.019357 7.269244 6.781658 33 H 9.012513 9.970234 10.029807 9.139135 8.090553 34 H 5.029998 5.920680 5.768064 4.661256 3.470910 35 H 6.797944 8.064093 8.383668 7.524508 6.151329 36 H 2.940035 4.261526 5.278854 5.290408 4.290522 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149504 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395901 2.144960 1.084694 41 H 8.174458 8.951756 8.568086 7.305817 6.341257 42 H 11.858835 12.839149 12.658992 11.460988 10.359960 43 H 11.003279 12.152285 12.248430 11.207971 9.956711 44 H 7.009063 8.164366 8.485000 7.726736 6.498013 45 H 5.334300 6.431849 6.740006 6.042404 4.861731 46 H 6.414793 7.393735 7.255774 6.089332 4.862004 47 H 6.811153 7.960478 8.092414 7.110155 5.798334 48 H 7.818127 8.910504 8.888994 7.764532 6.488363 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445074 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507808 5.412880 6.188496 6.973918 7.048331 33 H 3.029060 3.507913 3.875407 3.858513 3.417123 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048042 5.009085 5.062267 4.101933 36 H 7.271827 8.290023 9.587002 10.019009 9.199511 37 H 8.272407 9.073503 10.446879 11.099661 10.461911 38 H 9.975353 10.539774 11.925070 12.764346 12.310611 39 H 8.075377 8.097052 9.379245 10.520239 10.510296 40 H 5.840364 6.067537 7.410591 8.422272 8.265220 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977384 4.907720 4.960108 4.030723 45 H 3.453171 4.465144 5.683980 6.108594 5.413743 46 H 3.330043 3.685507 4.786130 5.491300 5.257798 47 H 4.009229 4.748965 5.679643 6.002516 5.433620 48 H 2.665098 3.207602 3.966956 4.283589 3.886033 31 32 33 34 35 31 C 0.000000 32 H 6.364434 0.000000 33 H 2.966279 4.162825 0.000000 34 H 4.428308 4.984707 4.935525 0.000000 35 H 2.822148 7.099986 4.714206 3.478505 0.000000 36 H 7.829294 8.731039 8.488461 5.171719 5.219331 37 H 9.082451 8.324461 9.186784 5.558895 6.815413 38 H 10.966889 9.044768 10.806514 6.942948 8.936765 39 H 9.374373 7.322326 9.420263 4.961560 8.060687 40 H 7.073813 6.434445 7.515068 2.703107 5.604237 41 H 3.371245 5.058021 4.092927 3.176183 4.531395 42 H 3.392061 7.731130 4.620578 6.934213 6.071459 43 H 2.137768 7.852827 3.940825 6.552823 4.572770 44 H 2.797188 5.163288 2.684565 3.641788 2.565140 45 H 4.096345 4.613381 3.793161 2.552759 3.055516 46 H 4.260150 7.309918 6.158274 2.615800 3.063792 47 H 4.433395 8.529697 6.745944 3.862675 2.517371 48 H 3.079700 7.765108 5.621447 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726970 2.462550 0.000000 39 H 6.304191 4.963904 4.307857 0.000000 40 H 4.757341 4.302251 4.962770 2.477762 0.000000 41 H 8.185554 8.732172 9.991819 7.243481 5.377636 42 H 11.087141 12.184185 13.834939 11.494815 9.443005 43 H 9.714827 11.114510 13.068589 11.478631 9.188298 44 H 5.966193 7.011690 8.965351 8.253323 6.074607 45 H 4.771204 5.428235 7.243925 6.627283 4.575042 46 H 5.814038 6.860932 8.424833 6.308803 3.967880 47 H 5.432700 7.011875 8.900527 7.515462 5.117105 48 H 6.732083 8.111671 9.907497 8.018171 5.634708 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956714 4.509638 0.000000 45 H 4.539721 7.164220 6.067573 1.773178 0.000000 46 H 3.523848 6.455225 6.092836 4.758845 4.400455 47 H 4.916984 6.925773 6.014492 4.911589 4.844832 48 H 3.563046 5.188484 4.586296 4.420286 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327116 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715878247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171819411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000031 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 79. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000202 -0.000003047 -0.000001843 2 9 -0.000000319 -0.000001633 -0.000000988 3 9 0.000002324 0.000002618 0.000001162 4 8 0.000000704 0.000000743 0.000000040 5 7 -0.000002169 0.000001179 0.000000547 6 7 -0.000001793 0.000001356 0.000001447 7 7 -0.000002957 0.000002071 0.000001722 8 7 0.000000179 -0.000000775 -0.000000645 9 7 -0.000000005 0.000002027 0.000001097 10 6 -0.000002697 0.000002157 0.000002202 11 6 -0.000002550 0.000001133 0.000001334 12 6 -0.000001558 -0.000000758 -0.000000163 13 6 0.000000245 0.000000021 -0.000000257 14 6 0.000000777 -0.000001343 -0.000000851 15 6 0.000002306 -0.000000935 -0.000000934 16 6 0.000000412 -0.000001835 -0.000001215 17 6 -0.000000494 -0.000002424 -0.000001758 18 6 0.000000156 -0.000001543 -0.000000714 19 6 0.000000462 0.000001189 0.000001172 20 6 0.000000043 -0.000000660 -0.000000307 21 6 -0.000000778 -0.000000995 -0.000000852 22 6 -0.000000485 -0.000000447 -0.000000180 23 6 -0.000000231 0.000000815 0.000000489 24 6 0.000000727 0.000001099 0.000000383 25 6 0.000000724 0.000000401 0.000000131 26 6 0.000000422 0.000000186 0.000000088 27 6 0.000001403 0.000001258 0.000000437 28 6 0.000001038 0.000001628 0.000001146 29 6 0.000001272 0.000000896 0.000000207 30 6 0.000000625 -0.000000252 -0.000000271 31 6 -0.000000196 -0.000000491 -0.000000180 32 1 -0.000002967 0.000003097 0.000002464 33 1 -0.000002245 0.000000729 0.000000949 34 1 0.000000620 0.000000260 0.000000495 35 1 0.000000313 -0.000001912 -0.000001350 36 1 -0.000000591 -0.000003163 -0.000001837 37 1 -0.000001284 -0.000001864 -0.000000962 38 1 -0.000001218 -0.000000681 -0.000000193 39 1 0.000001383 0.000001875 0.000000997 40 1 0.000001302 0.000000680 0.000000195 41 1 0.000001424 0.000001865 0.000000908 42 1 0.000001335 0.000001158 0.000000539 43 1 0.000000116 -0.000000802 -0.000000539 44 1 -0.000001880 -0.000000966 -0.000000471 45 1 -0.000001703 -0.000000514 0.000000012 46 1 0.000002709 -0.000000439 -0.000000779 47 1 0.000002699 -0.000002002 -0.000001763 48 1 0.000002602 -0.000000962 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 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 0.000000471 RMS 0.000000093 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= -4.41D-11 DEPred=-2.20D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00238 0.00299 0.00330 0.00462 0.00666 Eigenvalues --- 0.00875 0.00966 0.01491 0.01574 0.01653 Eigenvalues --- 0.01808 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02190 Eigenvalues --- 0.02196 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02236 0.02240 0.02257 0.02289 0.02422 Eigenvalues --- 0.02487 0.02574 0.02814 0.03330 0.04686 Eigenvalues --- 0.04775 0.04905 0.05256 0.05435 0.05547 Eigenvalues --- 0.05635 0.06040 0.06318 0.06707 0.07234 Eigenvalues --- 0.07263 0.08464 0.08503 0.09349 0.12629 Eigenvalues --- 0.14735 0.15707 0.15726 0.15906 0.15979 Eigenvalues --- 0.15998 0.16001 0.16004 0.16006 0.16014 Eigenvalues --- 0.16017 0.16095 0.16153 0.16874 0.18503 Eigenvalues --- 0.19276 0.20541 0.21226 0.22011 0.22134 Eigenvalues --- 0.22604 0.22954 0.23373 0.23677 0.23960 Eigenvalues --- 0.24218 0.24728 0.24954 0.24978 0.25007 Eigenvalues --- 0.25197 0.25476 0.25835 0.26100 0.26709 Eigenvalues --- 0.27837 0.29420 0.29616 0.30159 0.30528 Eigenvalues --- 0.31748 0.33500 0.34389 0.34477 0.34582 Eigenvalues --- 0.34608 0.34775 0.34903 0.34973 0.35291 Eigenvalues --- 0.35360 0.35390 0.35413 0.35433 0.35452 Eigenvalues --- 0.35667 0.35914 0.35980 0.36559 0.37223 Eigenvalues --- 0.40708 0.41383 0.42167 0.42305 0.42555 Eigenvalues --- 0.42902 0.43727 0.45374 0.46227 0.46458 Eigenvalues --- 0.46810 0.46971 0.47141 0.47282 0.47681 Eigenvalues --- 0.47984 0.48214 0.49543 0.51016 0.52264 Eigenvalues --- 0.52673 0.54198 0.54862 0.56041 0.59489 Eigenvalues --- 0.63854 0.67442 1.25765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.25423135D-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= 2.37511105D-03 Quartic linear search produced a step of -0.17940. Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 -0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 -0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 -0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 -0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 -0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 -0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 -0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 -0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 0.00000 2.11237 A5 2.25113 -0.00000 -0.00000 0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 -0.00000 0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 -0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 -0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 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 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.030829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995483 7.984116 6.706132 2 9 0 -2.014579 10.796688 2.824242 3 9 0 2.463382 9.476723 0.053981 4 8 0 1.049179 8.394203 4.507028 5 7 0 1.083148 11.159709 5.095725 6 7 0 2.108386 10.875161 5.925250 7 7 0 2.701563 12.489181 4.454525 8 7 0 -0.529409 7.361515 6.476524 9 7 0 3.815058 4.264684 11.912760 10 6 0 3.051162 11.699256 5.502575 11 6 0 1.454797 12.114391 4.224623 12 6 0 -0.144502 10.404039 5.144503 13 6 0 -0.084160 9.167638 4.204670 14 6 0 -1.387679 8.321927 4.372467 15 6 0 -1.376588 7.099666 3.447245 16 6 0 -1.519663 7.874144 5.799954 17 6 0 -2.201433 7.296637 8.061829 18 6 0 -0.888155 7.035745 7.764552 19 6 0 3.016181 4.736853 11.211175 20 6 0 0.111807 6.450768 8.664150 21 6 0 -0.089855 6.417439 10.052379 22 6 0 0.857290 5.853076 10.892007 23 6 0 2.034617 5.316347 10.349437 24 6 0 2.251983 5.351391 8.964670 25 6 0 1.295263 5.915060 8.134225 26 6 0 0.062664 9.644586 2.768704 27 6 0 1.203435 9.323683 2.033157 28 6 0 1.350269 9.800750 0.738557 29 6 0 0.393794 10.599935 0.128328 30 6 0 -0.749708 10.926436 0.851598 31 6 0 -0.894287 10.448275 2.144981 32 1 0 4.024236 11.735259 5.973559 33 1 0 0.793949 12.501111 3.462020 34 1 0 0.850295 7.942221 5.352167 35 1 0 -2.242565 8.956612 4.125286 36 1 0 -2.739562 7.104291 8.979490 37 1 0 -0.985727 6.851943 10.484571 38 1 0 0.697490 5.832629 11.965088 39 1 0 3.164017 4.935098 8.549197 40 1 0 1.454720 5.937348 7.061546 41 1 0 1.972465 8.706357 2.480761 42 1 0 0.542953 10.955979 -0.885310 43 1 0 -1.530246 11.547974 0.425600 44 1 0 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6.302190 9.520447 4.940419 5.874484 18 C 2.541750 6.310324 8.754661 4.026181 5.292990 19 C 8.184145 11.505251 12.134864 7.886120 9.076806 20 C 3.979980 7.583737 9.424506 4.683724 5.987594 21 C 4.700482 8.667662 10.763188 5.996325 6.959417 22 C 6.075092 9.888163 11.540068 6.874744 7.861822 23 C 6.759628 10.151783 11.112560 6.676678 7.915280 24 C 6.290321 9.249848 9.821581 5.529559 7.076120 25 C 4.973022 7.936074 8.907317 4.400371 6.064966 26 C 5.254785 2.375997 3.627857 2.357635 2.958380 27 C 6.423554 3.626454 2.351176 2.647218 3.572784 28 C 7.602478 4.082177 1.346350 4.033659 4.571984 29 C 7.848389 3.620348 2.355913 4.946493 5.046146 30 C 6.926494 2.346925 3.614112 4.796913 4.628866 31 C 5.593854 1.355670 4.073099 3.684500 3.622607 32 H 7.992759 6.875057 6.525232 4.707902 3.122795 33 H 6.729584 3.346588 4.852696 4.245454 2.133539 34 H 4.077375 4.769266 5.746958 0.978828 3.236080 35 H 2.858916 2.265077 6.244355 3.361191 4.105576 36 H 2.451071 7.214325 10.600179 6.001779 6.792876 37 H 4.426911 8.677569 11.295266 6.500033 7.202552 38 H 6.776693 10.749525 12.580631 7.893543 8.701417 39 H 7.115676 9.692844 9.658466 5.725127 7.416351 40 H 4.911200 7.321473 7.915210 3.567375 5.592457 41 H 6.561699 4.514862 2.593015 2.248478 3.694300 42 H 8.887209 4.508560 2.599714 5.991349 6.008835 43 H 7.368384 2.559783 4.514116 5.766954 5.365692 44 H 4.108994 2.313018 6.127851 3.364892 2.072419 45 H 3.472617 3.844561 6.735679 2.717864 2.046435 46 H 4.221848 4.646648 5.538261 2.603950 5.144007 47 H 3.518531 4.379378 6.626884 3.933201 5.938420 48 H 4.646034 3.475289 4.927538 3.337754 5.216163 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428043 6.389101 0.000000 9 N 9.080827 11.158293 7.616916 0.000000 10 C 1.321595 1.358164 5.708332 9.846160 0.000000 11 C 2.203407 1.322025 5.621206 11.238158 2.086596 12 C 2.430437 3.594993 3.343559 9.958871 3.466709 13 C 3.268529 4.342272 2.936264 9.932649 4.233661 14 C 4.599196 5.839062 2.466997 10.019267 5.690940 15 C 5.704376 6.833213 3.156392 10.327403 6.707128 16 C 4.710046 6.397460 1.304278 8.879970 5.967609 17 C 5.995443 8.000908 2.305009 7.760192 7.315913 18 C 5.206092 7.319994 1.376169 6.856138 6.510229 19 C 8.151313 10.288337 6.471242 1.163345 9.003576 20 C 5.573432 7.803218 2.454857 5.389481 6.795733 21 C 6.460398 8.717456 3.724410 4.831533 7.646195 22 C 7.173231 9.427640 4.867731 3.509034 8.248446 23 C 7.104878 9.308295 5.075076 2.592286 8.078797 24 C 6.306404 8.455270 4.238822 3.509326 7.274626 25 C 5.490295 7.664003 2.858257 4.832229 6.592851 26 C 3.957660 4.230544 4.394416 11.253336 4.541678 27 C 4.286538 4.257675 5.157166 11.402658 4.592853 28 C 5.350784 4.781431 6.512091 12.711650 5.403076 29 C 6.051436 5.254620 7.186046 13.809898 6.095296 30 C 5.823511 5.228244 6.663107 13.695450 6.056026 31 C 4.846515 4.735973 5.331369 12.482958 5.329630 32 H 2.100616 2.150657 6.333900 9.546066 1.081664 33 H 3.230938 2.150396 6.103602 12.181167 3.146720 34 H 3.242430 4.990772 1.872159 8.084273 4.356805 35 H 5.084434 6.085380 3.317764 10.924914 6.119032 36 H 6.859332 8.892592 3.348997 7.722078 8.169157 37 H 6.822552 9.040797 4.065997 5.637479 8.038233 38 H 7.993585 10.233990 5.828131 3.490046 9.039976 39 H 6.579043 8.604904 4.881072 3.490969 7.419466 40 H 5.108859 7.160845 2.511428 5.648299 6.178883 41 H 4.072675 4.328635 4.902458 10.587078 4.387754 42 H 6.988622 5.960214 8.262368 14.807792 6.902799 43 H 6.628610 5.918304 7.425753 14.614152 6.840165 44 H 3.262602 3.967653 4.052731 10.891568 4.125042 45 H 2.527128 4.201039 2.745376 9.134483 3.762444 46 H 5.590983 6.852739 2.959210 9.580352 6.575512 47 H 6.617592 7.836827 3.472908 10.541623 7.684861 48 H 6.029074 6.810073 4.157575 11.271075 6.880240 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324476 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811069 3.913771 2.553541 1.532996 0.000000 16 C 5.413758 2.953143 2.505739 1.501882 2.481033 17 C 7.162606 4.732621 4.781335 3.914692 4.691860 18 C 6.619151 4.331637 4.226599 3.661971 4.345319 19 C 10.279975 8.883210 8.850711 8.889019 9.228104 20 C 7.320495 5.299242 5.225586 4.916120 5.463742 21 C 8.294816 6.323229 6.462146 6.129668 6.763795 22 C 9.165975 7.399234 7.522840 7.323900 7.872018 23 C 9.168585 7.597665 7.555119 7.514639 7.902961 24 C 8.297092 6.772450 6.532910 6.569593 6.831177 25 C 7.330904 5.582320 5.284267 5.209799 5.523573 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557212 3.558733 2.529371 3.631770 3.688145 28 C 4.185274 4.691552 3.804255 4.784201 4.697722 29 C 4.494322 5.048777 4.347008 5.135726 5.138224 30 C 4.200997 4.366716 3.844401 4.425720 4.666319 31 C 3.552330 3.092130 2.557080 3.118732 3.625146 32 H 3.131220 4.453971 5.157574 6.595693 7.552475 33 H 1.080664 2.847657 3.526279 4.801458 5.821259 34 H 4.363919 2.663324 1.921355 2.472350 3.049202 35 H 4.863324 2.745126 2.170149 1.093048 2.158218 36 H 8.080997 5.685930 5.840160 4.953271 5.697672 37 H 8.534429 6.468491 6.753697 6.299225 7.052524 38 H 9.997443 8.253916 8.482768 8.257871 8.857812 39 H 8.553691 7.242069 6.880405 7.045114 7.164661 40 H 6.797352 5.117020 4.578719 4.582204 4.736081 41 H 3.863124 3.802524 2.722930 3.875165 3.838189 42 H 5.318344 6.093921 5.431328 6.189490 6.109567 43 H 4.864554 5.049447 4.694522 5.099555 5.379721 44 H 2.728053 1.090511 2.193499 2.811303 4.225939 45 H 3.309932 1.091117 2.181710 2.753108 4.188099 46 H 5.988090 4.210845 2.772347 2.166489 1.092396 47 H 6.772889 4.711547 3.507582 2.172297 1.092948 48 H 5.768985 4.233602 2.815830 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760436 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202177 6.705160 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809454 9.495017 30 C 5.864772 8.201852 7.933825 12.641744 9.044876 31 C 4.513986 6.830121 6.574571 11.406488 7.713096 32 H 6.758193 7.925982 7.030268 8.799232 7.104381 33 H 5.676932 7.564199 7.156220 11.192471 8.008378 34 H 2.412851 4.131838 3.108618 7.020926 3.706619 35 H 2.121046 4.272421 4.332253 9.781135 5.694173 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824482 2.746884 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673439 3.409759 40 H 3.766928 4.026870 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824591 10.567639 43 H 6.510055 8.765635 8.639023 13.542156 9.826065 44 H 3.359475 5.080265 4.953304 9.799768 6.063469 45 H 2.558967 3.872415 3.486076 8.044663 4.415511 46 H 2.756286 4.797811 4.168879 8.518061 5.050309 47 H 2.702953 4.532689 4.421028 9.433064 5.596891 48 H 3.435156 5.726853 5.396928 10.189375 6.502849 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968041 8.999724 8.949289 7.849500 6.649623 27 C 8.627096 9.520722 9.268771 8.057570 6.989290 28 C 10.013393 10.905031 10.627663 9.395682 8.354491 29 C 10.780259 11.773032 11.622378 10.444186 9.319607 30 C 10.267466 11.363593 11.376929 10.291415 9.073724 31 C 8.911886 10.034657 10.110800 9.076641 7.824015 32 H 7.863952 8.295828 8.019310 7.269210 6.781629 33 H 9.012492 9.970210 10.029786 9.139121 8.090543 34 H 5.029994 5.920675 5.768062 4.661256 3.470911 35 H 6.797941 8.064090 8.383667 7.524508 6.151330 36 H 2.940035 4.261526 5.278852 5.290406 4.290520 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084695 41 H 8.174455 8.951753 8.568086 7.305820 6.341261 42 H 11.858830 12.839144 12.658991 11.460991 10.359963 43 H 11.003273 12.152278 12.248427 11.207972 9.956712 44 H 7.009058 8.164361 8.484999 7.726739 6.498017 45 H 5.334288 6.431839 6.740003 6.042407 4.861735 46 H 6.414801 7.393744 7.255783 6.089340 4.862011 47 H 6.811160 7.960486 8.092421 7.110159 5.798338 48 H 7.818131 8.910509 8.889000 7.764537 6.488368 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507818 5.412891 6.188511 6.973936 7.048349 33 H 3.029059 3.507902 3.875396 3.858510 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632112 35 H 2.761829 4.048043 5.009087 5.062269 4.101934 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272399 9.073496 10.446872 11.099653 10.461901 38 H 9.975345 10.539768 11.925063 12.764338 12.310602 39 H 8.075381 8.097058 9.379252 10.520245 10.510301 40 H 5.840371 6.067546 7.410600 8.422280 8.265226 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739265 3.977376 4.907709 4.960097 4.030713 45 H 3.453170 4.465145 5.683980 6.108592 5.413739 46 H 3.330044 3.685511 4.786134 5.491304 5.257799 47 H 4.009231 4.748971 5.679650 6.002522 5.433623 48 H 2.665100 3.207609 3.966964 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364449 0.000000 33 H 2.966289 4.162825 0.000000 34 H 4.428309 4.984694 4.935515 0.000000 35 H 2.822148 7.099985 4.714214 3.478507 0.000000 36 H 7.829291 8.731006 8.488454 5.171718 5.219330 37 H 9.082441 8.324406 9.186761 5.558889 6.815408 38 H 10.966880 9.044706 10.806486 6.942943 8.936761 39 H 9.374377 7.322301 9.420252 4.961562 8.060688 40 H 7.073819 6.434431 7.515064 2.703113 5.604239 41 H 3.371245 5.058028 4.092911 3.176184 4.531397 42 H 3.392061 7.731150 4.620574 6.934214 6.071461 43 H 2.137768 7.852846 3.940838 6.552824 4.572771 44 H 2.797180 5.163288 2.684564 3.641790 2.565140 45 H 4.096341 4.613382 3.793161 2.552764 3.055506 46 H 4.260149 7.309916 6.158272 2.615805 3.063792 47 H 4.433395 8.529695 6.745949 3.862679 2.517372 48 H 3.079701 7.765114 5.621451 3.717447 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726970 2.462550 0.000000 39 H 6.304189 4.963904 4.307857 0.000000 40 H 4.757338 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732166 9.991813 7.243488 5.377645 42 H 11.087140 12.184177 13.834932 11.494821 9.443013 43 H 9.714824 11.114500 13.068580 11.478636 9.188304 44 H 5.966193 7.011682 8.965343 8.253330 6.074616 45 H 4.771189 5.428217 7.243912 6.627291 4.575052 46 H 5.814044 6.860939 8.424842 6.308809 3.967885 47 H 5.432706 7.011883 8.900536 7.515465 5.117106 48 H 6.732086 8.111674 9.907502 8.018177 5.634713 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465404 5.956702 4.509628 0.000000 45 H 4.539724 7.164218 6.067568 1.773178 0.000000 46 H 3.523853 6.455229 6.092836 4.758846 4.400455 47 H 4.916990 6.925780 6.014494 4.911591 4.844827 48 H 3.563053 5.188490 4.586297 4.420284 4.745589 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327116 0.0737526 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8720664792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8176605984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2822 1528. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 -0.000002980 -0.000001824 2 9 -0.000000466 -0.000001574 -0.000000993 3 9 0.000002189 0.000002618 0.000001251 4 8 0.000000531 0.000000811 0.000000288 5 7 -0.000002074 0.000000710 0.000000959 6 7 -0.000002240 0.000001285 0.000001137 7 7 -0.000002681 0.000002324 0.000001963 8 7 0.000000422 -0.000000898 -0.000000612 9 7 0.000000087 0.000001975 0.000001206 10 6 -0.000002770 0.000002292 0.000001879 11 6 -0.000002447 0.000000995 0.000001212 12 6 -0.000001375 -0.000000302 0.000000092 13 6 0.000000248 -0.000000143 -0.000000051 14 6 0.000000706 -0.000001292 -0.000000995 15 6 0.000002307 -0.000001051 -0.000001108 16 6 0.000000381 -0.000001662 -0.000001106 17 6 -0.000000447 -0.000002602 -0.000001610 18 6 0.000000073 -0.000001336 -0.000000903 19 6 0.000000281 0.000001287 0.000000972 20 6 -0.000000008 -0.000000699 -0.000000418 21 6 -0.000000697 -0.000000960 -0.000000624 22 6 -0.000000720 -0.000000407 -0.000000090 23 6 -0.000000026 0.000000729 0.000000430 24 6 0.000000806 0.000001118 0.000000414 25 6 0.000000714 0.000000317 0.000000084 26 6 0.000000542 0.000000138 0.000000014 27 6 0.000001219 0.000001290 0.000000599 28 6 0.000001372 0.000001611 0.000000833 29 6 0.000001133 0.000000883 0.000000318 30 6 0.000000481 -0.000000205 -0.000000185 31 6 0.000000077 -0.000000547 -0.000000380 32 1 -0.000003011 0.000003062 0.000002485 33 1 -0.000002299 0.000000726 0.000000835 34 1 0.000000526 0.000000422 0.000000203 35 1 0.000000334 -0.000002037 -0.000001354 36 1 -0.000000688 -0.000003185 -0.000001875 37 1 -0.000001280 -0.000001905 -0.000000967 38 1 -0.000001231 -0.000000707 -0.000000200 39 1 0.000001393 0.000001914 0.000000993 40 1 0.000001333 0.000000727 0.000000222 41 1 0.000001450 0.000001842 0.000000924 42 1 0.000001365 0.000001156 0.000000488 43 1 0.000000145 -0.000000806 -0.000000535 44 1 -0.000001851 -0.000001120 -0.000000322 45 1 -0.000001683 -0.000000488 -0.000000074 46 1 0.000002735 -0.000000440 -0.000000755 47 1 0.000002735 -0.000001927 -0.000001738 48 1 0.000002611 -0.000000956 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000043 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= -1.23D-11 DEPred=-6.03D-12 R= 2.04D+00 Trust test= 2.04D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00234 0.00280 0.00312 0.00433 0.00712 Eigenvalues --- 0.00869 0.00960 0.01480 0.01572 0.01653 Eigenvalues --- 0.01808 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02169 0.02180 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02235 0.02241 0.02255 0.02289 0.02421 Eigenvalues --- 0.02485 0.02565 0.02839 0.03332 0.04684 Eigenvalues --- 0.04767 0.04895 0.05259 0.05448 0.05556 Eigenvalues --- 0.05636 0.06040 0.06304 0.06739 0.07229 Eigenvalues --- 0.07319 0.08467 0.08500 0.09367 0.12697 Eigenvalues --- 0.15158 0.15708 0.15759 0.15916 0.15979 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16018 0.16100 0.16163 0.16976 0.18527 Eigenvalues --- 0.19248 0.20515 0.21219 0.22010 0.22115 Eigenvalues --- 0.22566 0.22947 0.23408 0.23675 0.23986 Eigenvalues --- 0.24209 0.24730 0.24944 0.24973 0.25018 Eigenvalues --- 0.25202 0.25468 0.25831 0.26134 0.26791 Eigenvalues --- 0.27884 0.29441 0.29637 0.30171 0.30537 Eigenvalues --- 0.31766 0.33487 0.34387 0.34476 0.34571 Eigenvalues --- 0.34609 0.34772 0.34906 0.34982 0.35291 Eigenvalues --- 0.35360 0.35391 0.35410 0.35435 0.35453 Eigenvalues --- 0.35668 0.35913 0.35983 0.36562 0.37223 Eigenvalues --- 0.40878 0.41376 0.42299 0.42309 0.42583 Eigenvalues --- 0.42976 0.43788 0.45375 0.46221 0.46484 Eigenvalues --- 0.46815 0.46945 0.47143 0.47324 0.47693 Eigenvalues --- 0.47994 0.48257 0.49511 0.51105 0.52409 Eigenvalues --- 0.52707 0.54226 0.54808 0.56050 0.59463 Eigenvalues --- 0.63910 0.67484 1.25793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.35672446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34173669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.718252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706140 2 9 0 -2.014573 10.796680 2.824239 3 9 0 2.463406 9.476732 0.054001 4 8 0 1.049184 8.394201 4.507038 5 7 0 1.083139 11.159727 5.095710 6 7 0 2.108408 10.875177 5.925195 7 7 0 2.701512 12.489240 4.454486 8 7 0 -0.529409 7.361509 6.476529 9 7 0 3.815042 4.264644 11.912758 10 6 0 3.051157 11.699297 5.502507 11 6 0 1.454744 12.114434 4.224615 12 6 0 -0.144499 10.404038 5.144510 13 6 0 -0.084154 9.167637 4.204678 14 6 0 -1.387673 8.321924 4.372472 15 6 0 -1.376575 7.099662 3.447253 16 6 0 -1.519661 7.874144 5.799959 17 6 0 -2.201431 7.296645 8.061837 18 6 0 -0.888156 7.035744 7.764558 19 6 0 3.016167 4.736820 11.211174 20 6 0 0.111803 6.450759 8.664154 21 6 0 -0.089847 6.417452 10.052386 22 6 0 0.857295 5.853081 10.892012 23 6 0 2.034606 5.316322 10.349438 24 6 0 2.251960 5.351344 8.964669 25 6 0 1.295243 5.915021 8.134225 26 6 0 0.062674 9.644584 2.768712 27 6 0 1.203450 9.323686 2.033171 28 6 0 1.350288 9.800754 0.738571 29 6 0 0.393813 10.599935 0.128338 30 6 0 -0.749694 10.926431 0.851602 31 6 0 -0.894277 10.448269 2.144984 32 1 0 4.024246 11.735307 5.973460 33 1 0 0.793866 12.501159 3.462042 34 1 0 0.850297 7.942216 5.352175 35 1 0 -2.242559 8.956607 4.125286 36 1 0 -2.739560 7.104302 8.979499 37 1 0 -0.985706 6.851981 10.484580 38 1 0 0.697505 5.832652 11.965096 39 1 0 3.163982 4.935027 8.549193 40 1 0 1.454690 5.937293 7.061545 41 1 0 1.972480 8.706364 2.480779 42 1 0 0.542975 10.955979 -0.885299 43 1 0 -1.530232 11.547966 0.425600 44 1 0 -0.974821 11.057152 4.873913 45 1 0 -0.276664 10.078844 6.177620 46 1 0 -0.498254 6.482902 3.650941 47 1 0 -2.273621 6.494578 3.601255 48 1 0 -1.346443 7.412666 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622067 4.241500 4.795981 0.000000 5 N 5.414151 3.858394 5.491488 2.827689 0.000000 6 N 5.917575 5.159560 6.045874 3.047683 1.349144 7 N 7.604056 5.269148 5.338180 4.416140 2.190412 8 N 2.553796 5.229277 7.394591 2.727142 4.351257 9 N 9.344871 12.619551 13.023936 8.918963 10.073610 10 C 7.198126 5.800815 5.913667 3.990303 2.080796 11 C 6.559106 3.966571 5.036754 3.752915 1.344753 12 C 4.052498 3.005828 5.794337 2.422952 1.442408 13 C 4.016692 2.878526 4.879931 1.405019 2.474861 14 C 2.853971 2.985707 5.900304 2.441639 3.831594 15 C 3.744792 3.803042 5.648901 2.946741 5.025110 16 C 1.735309 4.200126 7.172806 2.922510 4.250364 17 C 1.714951 6.302189 9.520448 4.940417 5.874497 18 C 2.541750 6.310325 8.754661 4.026180 5.293014 19 C 8.184145 11.505256 12.134860 7.886121 9.076852 20 C 3.979980 7.583740 9.424505 4.683724 5.987627 21 C 4.700483 8.667659 10.763178 5.996317 6.959433 22 C 6.075093 9.888162 11.540058 6.874737 7.861846 23 C 6.759627 10.151788 11.112557 6.676679 7.915323 24 C 6.290319 9.249857 9.821586 5.529568 7.076179 25 C 4.973020 7.936084 8.907324 4.400383 6.065024 26 C 5.254783 2.375997 3.627857 2.357634 2.958366 27 C 6.423554 3.626454 2.351176 2.647217 3.572767 28 C 7.602479 4.082177 1.346350 4.033657 4.571962 29 C 7.848390 3.620348 2.355913 4.946492 5.046120 30 C 6.926493 2.346925 3.614112 4.796912 4.628840 31 C 5.593852 1.355670 4.073099 3.684500 3.622586 32 H 7.992790 6.875023 6.525134 4.707906 3.122795 33 H 6.729552 3.346546 4.852758 4.245505 2.133539 34 H 4.077373 4.769267 5.746957 0.978828 3.236104 35 H 2.858917 2.265076 6.244358 3.361191 4.105573 36 H 2.451071 7.214325 10.600179 6.001777 6.792888 37 H 4.426913 8.677559 11.295250 6.500018 7.202550 38 H 6.776695 10.749521 12.580616 7.893532 8.701432 39 H 7.115674 9.692858 9.658477 5.725144 7.416424 40 H 4.911196 7.321488 7.915226 3.567399 5.592529 41 H 6.561700 4.514862 2.593015 2.248476 3.694290 42 H 8.887210 4.508559 2.599714 5.991348 6.008807 43 H 7.368382 2.559783 4.514116 5.766953 5.365665 44 H 4.108964 2.313027 6.127862 3.364892 2.072418 45 H 3.472624 3.844578 6.735669 2.717856 2.046437 46 H 4.221854 4.646648 5.538269 2.603945 5.144012 47 H 3.518543 4.379376 6.626891 3.933197 5.938422 48 H 4.646040 3.475288 4.927543 3.337748 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428082 6.389142 0.000000 9 N 9.080896 11.158394 7.616916 0.000000 10 C 1.321595 1.358164 5.708378 9.846264 0.000000 11 C 2.203407 1.322025 5.621234 11.238227 2.086595 12 C 2.430438 3.594993 3.343564 9.958881 3.466709 13 C 3.268517 4.342279 2.936266 9.932651 4.233655 14 C 4.599199 5.839065 2.466997 10.019265 5.690943 15 C 5.704368 6.833217 3.156386 10.327390 6.707125 16 C 4.710071 6.397477 1.304278 8.879969 5.967633 17 C 5.995486 8.000930 2.305009 7.760191 7.315955 18 C 5.206141 7.320035 1.376169 6.856137 6.510283 19 C 8.151382 10.288433 6.471241 1.163345 9.003677 20 C 5.573492 7.803278 2.454857 5.389480 6.795805 21 C 6.460445 8.717498 3.724407 4.831534 7.646253 22 C 7.173285 9.427698 4.867729 3.509034 8.248518 23 C 7.104946 9.308383 5.075075 2.592286 8.078892 24 C 6.306485 8.455378 4.238822 3.509326 7.274737 25 C 5.490374 7.664100 2.858258 4.832229 6.592953 26 C 3.957622 4.230528 4.394417 11.253337 4.541642 27 C 4.286481 4.257662 5.157167 11.402656 4.592803 28 C 5.350719 4.781399 6.512092 12.711647 5.403008 29 C 6.051375 5.254570 7.186047 13.809898 6.095225 30 C 5.823463 5.228189 6.663108 13.695452 6.055964 31 C 4.846479 4.735933 5.331370 12.482961 5.329585 32 H 2.100616 2.150656 6.333953 9.546195 1.081664 33 H 3.230938 2.150395 6.103621 12.181227 3.146719 34 H 3.242446 4.990819 1.872160 8.084274 4.356839 35 H 5.084437 6.085368 3.317765 10.924915 6.119029 36 H 6.859379 8.892613 3.348997 7.722077 8.169202 37 H 6.822584 9.040813 4.065993 5.637480 8.038270 38 H 7.993630 10.234035 5.828128 3.490047 9.040037 39 H 6.579133 8.605035 4.881074 3.490968 7.419594 40 H 5.108947 7.160958 2.511430 5.648299 6.178996 41 H 4.072619 4.328644 4.902459 10.587074 4.387713 42 H 6.988557 5.960157 8.262369 14.807790 6.902721 43 H 6.628566 5.918241 7.425753 14.614155 6.840103 44 H 3.262608 3.967647 4.052721 10.891569 4.125043 45 H 2.527140 4.201039 2.745385 9.134483 3.762451 46 H 5.590975 6.852757 2.959201 9.580335 6.575514 47 H 6.617592 7.836831 3.472902 10.541608 7.684863 48 H 6.029054 6.810066 4.157569 11.271062 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324487 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811075 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953143 2.505739 1.501882 2.481033 17 C 7.162610 4.732617 4.781333 3.914692 4.691862 18 C 6.619174 4.331638 4.226598 3.661970 4.345315 19 C 10.280040 8.883219 8.850713 8.889017 9.228092 20 C 7.320534 5.299246 5.225587 4.916119 5.463736 21 C 8.294834 6.323220 6.462139 6.129665 6.763791 22 C 9.166006 7.399229 7.522835 7.323897 7.872013 23 C 9.168644 7.597673 7.555121 7.514637 7.902950 24 C 8.297171 6.772470 6.532919 6.569593 6.831161 25 C 7.330976 5.582341 5.284277 5.209799 5.523558 26 C 3.187110 2.502819 1.520209 2.534755 3.001414 27 C 3.557225 3.558729 2.529371 3.631773 3.688148 28 C 4.185275 4.691549 3.804255 4.784203 4.697727 29 C 4.494304 5.048776 4.347008 5.135728 5.138227 30 C 4.200966 4.366717 3.844401 4.425721 4.666320 31 C 3.552305 3.092132 2.557080 3.118732 3.625146 32 H 3.131220 4.453972 5.157564 6.595696 7.552469 33 H 1.080664 2.847655 3.526301 4.801458 5.821271 34 H 4.363961 2.663328 1.921355 2.472349 3.049194 35 H 4.863310 2.745129 2.170150 1.093048 2.158217 36 H 8.080998 5.685926 5.840158 4.953272 5.697675 37 H 8.534423 6.468469 6.753683 6.299220 7.052524 38 H 9.997462 8.253905 8.482759 8.257868 8.857809 39 H 8.553791 7.242099 6.880420 7.045114 7.164642 40 H 6.797443 5.117054 4.578739 4.582205 4.736061 41 H 3.863153 3.802520 2.722929 3.875167 3.838194 42 H 5.318323 6.093919 5.431328 6.189492 6.109572 43 H 4.864512 5.049449 4.694522 5.099555 5.379721 44 H 2.728043 1.090511 2.193498 2.811292 4.225931 45 H 3.309929 1.091117 2.181710 2.753120 4.188106 46 H 5.988109 4.210843 2.772346 2.166489 1.092396 47 H 6.772892 4.711547 3.507581 2.172297 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716805 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760433 2.481915 3.717170 1.402986 26 C 3.850546 6.217408 5.715646 10.202178 6.705160 27 C 4.868798 7.214355 6.516003 10.419262 7.308580 28 C 6.129117 8.515602 7.875303 11.751340 8.693168 29 C 6.577128 8.977050 8.524011 12.809454 9.495017 30 C 5.864772 8.201852 7.933825 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713097 32 H 6.758223 7.926039 7.030335 8.799357 7.104470 33 H 5.676930 7.564184 7.156229 11.192526 8.008404 34 H 2.412850 4.131837 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824479 2.746889 2.727967 4.584412 2.163205 38 H 6.862392 5.077651 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026865 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236387 9.647090 6.839883 42 H 7.644924 10.048569 9.603979 13.824590 10.567639 43 H 6.510055 8.765634 8.639023 13.542158 9.826066 44 H 3.359457 5.080240 4.953288 9.799768 6.063459 45 H 2.558978 3.872419 3.486080 8.044664 4.415514 46 H 2.756285 4.797811 4.168874 8.518045 5.050298 47 H 2.702954 4.532694 4.421026 9.433051 5.596885 48 H 3.435156 5.726855 5.396925 10.189362 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968033 8.999718 8.949290 7.849508 6.649632 27 C 8.627087 9.520714 9.268770 8.057577 6.989298 28 C 10.013384 10.905023 10.627661 9.395688 8.354498 29 C 10.780252 11.773025 11.622378 10.444193 9.319615 30 C 10.267459 11.363588 11.376931 10.291423 9.073732 31 C 8.911880 10.034653 10.110802 9.076649 7.824024 32 H 7.864031 8.295922 8.019428 7.269341 6.781747 33 H 9.012496 9.970227 10.029833 9.139191 8.090605 34 H 5.029986 5.920669 5.768063 4.661265 3.470922 35 H 6.797940 8.064090 8.383668 7.524510 6.151332 36 H 2.940039 4.261529 5.278851 5.290402 4.290515 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174444 8.951743 8.568083 7.305826 6.341269 42 H 11.858822 12.839137 12.658990 11.460997 10.359971 43 H 11.003267 12.152275 12.248429 11.207979 9.956720 44 H 7.009035 8.164344 8.484996 7.726749 6.498026 45 H 5.334276 6.431829 6.740004 6.042420 4.861751 46 H 6.414794 7.393734 7.255767 6.089319 4.861992 47 H 6.811161 7.960484 8.092409 7.110139 5.798319 48 H 7.818127 8.910502 8.888989 7.764522 6.488354 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507775 5.412826 6.188425 6.973848 7.048277 33 H 3.029087 3.507957 3.875446 3.858533 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048045 5.009089 5.062271 4.101934 36 H 7.271824 8.290022 9.587001 10.019009 9.199508 37 H 8.272385 9.073480 10.446857 11.099639 10.461889 38 H 9.975335 10.539755 11.925050 12.764327 12.310594 39 H 8.075395 8.097071 9.379264 10.520257 10.510314 40 H 5.840388 6.067563 7.410615 8.422295 8.265240 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977384 4.907720 4.960110 4.030727 45 H 3.453170 4.465138 5.683974 6.108592 5.413745 46 H 3.330045 3.685516 4.786141 5.491309 5.257801 47 H 4.009232 4.748975 5.679654 6.002525 5.433624 48 H 2.665100 3.207611 3.966968 4.283599 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364398 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428309 4.984725 4.935560 0.000000 35 H 2.822148 7.099983 4.714193 3.478506 0.000000 36 H 7.829290 8.731068 8.488433 5.171717 5.219332 37 H 9.082429 8.324464 9.186737 5.558876 6.815405 38 H 10.966873 9.044791 10.806489 6.942933 8.936760 39 H 9.374391 7.322449 9.420345 4.961577 8.060691 40 H 7.073834 6.434556 7.515148 2.703137 5.604242 41 H 3.371245 5.057969 4.092979 3.176182 4.531399 42 H 3.392061 7.731052 4.620595 6.934213 6.071463 43 H 2.137768 7.852775 3.940810 6.552823 4.572770 44 H 2.797192 5.163291 2.684547 3.641788 2.565129 45 H 4.096349 4.613391 3.793153 2.552760 3.055525 46 H 4.260150 7.309915 6.158301 2.615795 3.063792 47 H 4.433394 8.529696 6.745952 3.862673 2.517372 48 H 3.079700 7.765089 5.621464 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726975 2.462551 0.000000 39 H 6.304183 4.963904 4.307857 0.000000 40 H 4.757330 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732149 9.991799 7.243501 5.377664 42 H 11.087141 12.184163 13.834920 11.494833 9.443027 43 H 9.714824 11.114489 13.068572 11.478648 9.188317 44 H 5.966168 7.011645 8.965319 8.253350 6.074636 45 H 4.771193 5.428194 7.243896 6.627311 4.575080 46 H 5.814045 6.860937 8.424835 6.308785 3.967859 47 H 5.432713 7.011892 8.900538 7.515439 5.117077 48 H 6.732090 8.111673 9.907496 8.018159 5.634695 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956716 4.509642 0.000000 45 H 4.539712 7.164217 6.067576 1.773178 0.000000 46 H 3.523859 6.455234 6.092837 4.758838 4.400456 47 H 4.916995 6.925784 6.014494 4.911580 4.844838 48 H 3.563056 5.188495 4.586298 4.420281 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716496326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172437111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000008 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2751. 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 3.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000225 -0.000002997 -0.000001901 2 9 -0.000000508 -0.000001598 -0.000000850 3 9 0.000002071 0.000002651 0.000001326 4 8 0.000000682 0.000000666 0.000000492 5 7 -0.000002014 0.000000471 0.000000801 6 7 -0.000002377 0.000001618 0.000001312 7 7 -0.000002637 0.000002001 0.000001937 8 7 0.000000453 -0.000000838 -0.000000686 9 7 0.000000116 0.000001965 0.000001206 10 6 -0.000002667 0.000002382 0.000001922 11 6 -0.000002478 0.000001292 0.000001231 12 6 -0.000001370 -0.000000362 0.000000003 13 6 0.000000056 -0.000000143 -0.000000143 14 6 0.000000744 -0.000001248 -0.000000971 15 6 0.000002318 -0.000001223 -0.000001184 16 6 0.000000413 -0.000001639 -0.000001081 17 6 -0.000000346 -0.000002576 -0.000001521 18 6 -0.000000003 -0.000001399 -0.000000938 19 6 0.000000104 0.000001373 0.000000911 20 6 0.000000037 -0.000000697 -0.000000453 21 6 -0.000000684 -0.000001097 -0.000000518 22 6 -0.000000750 -0.000000355 -0.000000122 23 6 0.000000125 0.000000677 0.000000351 24 6 0.000000813 0.000001076 0.000000557 25 6 0.000000756 0.000000429 0.000000133 26 6 0.000000456 0.000000199 0.000000015 27 6 0.000001127 0.000001280 0.000000631 28 6 0.000001570 0.000001572 0.000000676 29 6 0.000001089 0.000000879 0.000000379 30 6 0.000000417 -0.000000209 -0.000000225 31 6 0.000000243 -0.000000538 -0.000000339 32 1 -0.000003016 0.000003036 0.000002493 33 1 -0.000002340 0.000000716 0.000000811 34 1 0.000000571 0.000000482 0.000000162 35 1 0.000000348 -0.000001972 -0.000001317 36 1 -0.000000721 -0.000003133 -0.000001893 37 1 -0.000001301 -0.000001903 -0.000000968 38 1 -0.000001234 -0.000000703 -0.000000211 39 1 0.000001375 0.000001925 0.000000971 40 1 0.000001336 0.000000694 0.000000207 41 1 0.000001465 0.000001849 0.000000900 42 1 0.000001375 0.000001160 0.000000476 43 1 0.000000173 -0.000000804 -0.000000548 44 1 -0.000001826 -0.000000981 -0.000000357 45 1 -0.000001730 -0.000000692 -0.000000114 46 1 0.000002680 -0.000000421 -0.000000771 47 1 0.000002718 -0.000001916 -0.000001717 48 1 0.000002593 -0.000000951 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000037 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= 6.09D-11 DEPred=-1.72D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00215 0.00289 0.00321 0.00442 0.00731 Eigenvalues --- 0.00865 0.00961 0.01481 0.01577 0.01655 Eigenvalues --- 0.01808 0.01903 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02236 0.02241 0.02257 0.02290 0.02429 Eigenvalues --- 0.02485 0.02561 0.02829 0.03334 0.04681 Eigenvalues --- 0.04775 0.04889 0.05265 0.05453 0.05557 Eigenvalues --- 0.05635 0.06045 0.06344 0.06737 0.07236 Eigenvalues --- 0.07312 0.08465 0.08492 0.09353 0.12668 Eigenvalues --- 0.15083 0.15711 0.15755 0.15916 0.15980 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16018 0.16102 0.16163 0.16911 0.18520 Eigenvalues --- 0.19358 0.20653 0.21264 0.22017 0.22162 Eigenvalues --- 0.22638 0.22944 0.23402 0.23664 0.23967 Eigenvalues --- 0.24191 0.24733 0.24939 0.24977 0.25011 Eigenvalues --- 0.25211 0.25455 0.25827 0.26133 0.26653 Eigenvalues --- 0.27823 0.29436 0.29613 0.30166 0.30541 Eigenvalues --- 0.31879 0.33494 0.34393 0.34477 0.34596 Eigenvalues --- 0.34617 0.34774 0.34920 0.34974 0.35292 Eigenvalues --- 0.35361 0.35390 0.35415 0.35434 0.35453 Eigenvalues --- 0.35668 0.35913 0.35995 0.36546 0.37231 Eigenvalues --- 0.40882 0.41380 0.42222 0.42308 0.42655 Eigenvalues --- 0.42952 0.43792 0.45375 0.46227 0.46479 Eigenvalues --- 0.46831 0.46986 0.47171 0.47313 0.47711 Eigenvalues --- 0.47980 0.48294 0.49516 0.51422 0.52455 Eigenvalues --- 0.52602 0.54180 0.54829 0.56058 0.59481 Eigenvalues --- 0.64113 0.67611 1.25840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.80029842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15423514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 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0.00000 -0.00000 -0.00000 3.14002 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 -0.00000 -0.00000 -3.11525 D88 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D89 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00672 D92 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.10350 0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03238 0.00000 0.00000 -0.00000 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0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.223955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984123 6.706136 2 9 0 -2.014575 10.796684 2.824241 3 9 0 2.463392 9.476725 0.053989 4 8 0 1.049182 8.394204 4.507035 5 7 0 1.083143 11.159720 5.095717 6 7 0 2.108395 10.875172 5.925225 7 7 0 2.701540 12.489210 4.454506 8 7 0 -0.529408 7.361514 6.476527 9 7 0 3.815050 4.264662 11.912758 10 6 0 3.051159 11.699277 5.502543 11 6 0 1.454772 12.114414 4.224619 12 6 0 -0.144501 10.404041 5.144505 13 6 0 -0.084157 9.167639 4.204674 14 6 0 -1.387675 8.321926 4.372469 15 6 0 -1.376580 7.099664 3.447250 16 6 0 -1.519661 7.874146 5.799957 17 6 0 -2.201432 7.296641 8.061833 18 6 0 -0.888155 7.035745 7.764555 19 6 0 3.016174 4.736835 11.211174 20 6 0 0.111805 6.450763 8.664152 21 6 0 -0.089851 6.417444 10.052383 22 6 0 0.857292 5.853077 10.892009 23 6 0 2.034611 5.316333 10.349437 24 6 0 2.251971 5.351367 8.964669 25 6 0 1.295253 5.915040 8.134225 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323684 2.033163 28 6 0 1.350277 9.800750 0.738563 29 6 0 0.393802 10.599932 0.128332 30 6 0 -0.749702 10.926432 0.851599 31 6 0 -0.894282 10.448272 2.144982 32 1 0 4.024240 11.735284 5.973514 33 1 0 0.793911 12.501136 3.462029 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242562 8.956610 4.125286 36 1 0 -2.739562 7.104295 8.979494 37 1 0 -0.985716 6.851960 10.484576 38 1 0 0.697497 5.832638 11.965092 39 1 0 3.164000 4.935063 8.549195 40 1 0 1.454706 5.937321 7.061545 41 1 0 1.972472 8.706360 2.480770 42 1 0 0.542962 10.955976 -0.885306 43 1 0 -1.530240 11.547968 0.425600 44 1 0 -0.974816 11.057161 4.873902 45 1 0 -0.276678 10.078847 6.177614 46 1 0 -0.498259 6.482904 3.650936 47 1 0 -2.273627 6.494581 3.601254 48 1 0 -1.346450 7.412669 2.400349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622067 4.241499 4.795984 0.000000 5 N 5.414151 3.858401 5.491501 2.827681 0.000000 6 N 5.917561 5.159568 6.045915 3.047687 1.349144 7 N 7.604057 5.269170 5.338196 4.416121 2.190412 8 N 2.553796 5.229274 7.394591 2.727141 4.351244 9 N 9.344872 12.619548 13.023939 8.918962 10.073588 10 C 7.198114 5.800831 5.913709 3.990296 2.080797 11 C 6.559114 3.966590 5.036752 3.752895 1.344753 12 C 4.052503 3.005823 5.794340 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985706 5.900301 2.441640 3.831593 15 C 3.744789 3.803043 5.648896 2.946744 5.025110 16 C 1.735309 4.200126 7.172805 2.922510 4.250358 17 C 1.714951 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310324 8.754661 4.026180 5.293003 19 C 8.184145 11.505253 12.134862 7.886119 9.076831 20 C 3.979980 7.583738 9.424506 4.683723 5.987612 21 C 4.700482 8.667660 10.763184 5.996320 6.959427 22 C 6.075092 9.888162 11.540063 6.874740 7.861836 23 C 6.759628 10.151785 11.112559 6.676678 7.915304 24 C 6.290320 9.249852 9.821583 5.529563 7.076151 25 C 4.973021 7.936078 8.907320 4.400376 6.064996 26 C 5.254784 2.375997 3.627857 2.357635 2.958374 27 C 6.423554 3.626454 2.351176 2.647219 3.572777 28 C 7.602478 4.082177 1.346350 4.033660 4.571975 29 C 7.848389 3.620348 2.355913 4.946494 5.046134 30 C 6.926493 2.346925 3.614112 4.796913 4.628853 31 C 5.593853 1.355670 4.073099 3.684500 3.622597 32 H 7.992773 6.875040 6.525190 4.707902 3.122795 33 H 6.729571 3.346569 4.852728 4.245479 2.133539 34 H 4.077372 4.769265 5.746959 0.978828 3.236091 35 H 2.858917 2.265076 6.244356 3.361191 4.105575 36 H 2.451071 7.214325 10.600179 6.001778 6.792884 37 H 4.426912 8.677564 11.295259 6.500025 7.202553 38 H 6.776694 10.749523 12.580625 7.893536 8.701427 39 H 7.115675 9.692850 9.658471 5.725135 7.416389 40 H 4.911198 7.321479 7.915218 3.567386 5.592493 41 H 6.561700 4.514862 2.593015 2.248479 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008822 43 H 7.368382 2.559783 4.514116 5.766954 5.365679 44 H 4.108981 2.313019 6.127856 3.364892 2.072418 45 H 3.472620 3.844566 6.735675 2.717860 2.046436 46 H 4.221850 4.646648 5.538265 2.603948 5.144010 47 H 3.518537 4.379377 6.626886 3.933200 5.938421 48 H 4.646037 3.475290 4.927538 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428062 6.389121 0.000000 9 N 9.080863 11.158343 7.616916 0.000000 10 C 1.321595 1.358164 5.708353 9.846212 0.000000 11 C 2.203407 1.322025 5.621220 11.238194 2.086595 12 C 2.430437 3.594993 3.343562 9.958879 3.466709 13 C 3.268523 4.342276 2.936265 9.932651 4.233658 14 C 4.599197 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833216 3.156388 10.327395 6.707127 16 C 4.710057 6.397468 1.304278 8.879969 5.967620 17 C 5.995464 8.000920 2.305009 7.760192 7.315934 18 C 5.206116 7.320015 1.376169 6.856138 6.510255 19 C 8.151349 10.288385 6.471241 1.163345 9.003626 20 C 5.573463 7.803248 2.454857 5.389481 6.795769 21 C 6.460422 8.717478 3.724409 4.831534 7.646224 22 C 7.173259 9.427670 4.867730 3.509034 8.248482 23 C 7.104913 9.308339 5.075075 2.592286 8.078844 24 C 6.306446 8.455323 4.238822 3.509326 7.274681 25 C 5.490335 7.664051 2.858257 4.832229 6.592901 26 C 3.957643 4.230538 4.394416 11.253337 4.541661 27 C 4.286513 4.257670 5.157166 11.402657 4.592831 28 C 5.350755 4.781419 6.512091 12.711649 5.403047 29 C 6.051409 5.254599 7.186046 13.809898 6.095265 30 C 5.823488 5.228220 6.663107 13.695451 6.055998 31 C 4.846498 4.735955 5.331369 12.482960 5.329609 32 H 2.100616 2.150656 6.333924 9.546129 1.081663 33 H 3.230938 2.150396 6.103612 12.181199 3.146720 34 H 3.242438 4.990794 1.872158 8.084273 4.356820 35 H 5.084435 6.085375 3.317765 10.924915 6.119031 36 H 6.859355 8.892604 3.348997 7.722078 8.169180 37 H 6.822568 9.040806 4.065995 5.637480 8.038252 38 H 7.993608 10.234014 5.828130 3.490046 9.040006 39 H 6.579089 8.604968 4.881073 3.490969 7.419529 40 H 5.108904 7.160900 2.511429 5.648299 6.178939 41 H 4.072651 4.328641 4.902458 10.587076 4.387737 42 H 6.988593 5.960190 8.262368 14.807791 6.902765 43 H 6.628589 5.918276 7.425752 14.614154 6.840137 44 H 3.262604 3.967650 4.052728 10.891573 4.125043 45 H 2.527134 4.201039 2.745382 9.134487 3.762448 46 H 5.590980 6.852748 2.959205 9.580341 6.575513 47 H 6.617592 7.836829 3.472905 10.541614 7.684862 48 H 6.029065 6.810070 4.157571 11.271067 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732621 4.781335 3.914692 4.691860 18 C 6.619164 4.331640 4.226599 3.661971 4.345316 19 C 10.280009 8.883218 8.850712 8.889018 9.228096 20 C 7.320516 5.299247 5.225587 4.916119 5.463738 21 C 8.294827 6.323227 6.462143 6.129667 6.763792 22 C 9.165992 7.399234 7.522838 7.323899 7.872014 23 C 9.168616 7.597672 7.555120 7.514638 7.902954 24 C 8.297132 6.772463 6.532915 6.569593 6.831167 25 C 7.330941 5.582333 5.284272 5.209799 5.523564 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784201 4.697723 29 C 4.494316 5.048776 4.347008 5.135726 5.138224 30 C 4.200984 4.366715 3.844401 4.425719 4.666319 31 C 3.552319 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157569 6.595694 7.552472 33 H 1.080664 2.847657 3.526291 4.801459 5.821266 34 H 4.363939 2.663326 1.921355 2.472349 3.049199 35 H 4.863318 2.745127 2.170149 1.093048 2.158218 36 H 8.081000 5.685931 5.840160 4.953271 5.697672 37 H 8.534428 6.468483 6.753691 6.299223 7.052523 38 H 9.997454 8.253914 8.482764 8.257870 8.857809 39 H 8.553742 7.242086 6.880413 7.045114 7.164650 40 H 6.797398 5.117039 4.578729 4.582205 4.736069 41 H 3.863140 3.802523 2.722930 3.875166 3.838191 42 H 5.318337 6.093920 5.431328 6.189490 6.109568 43 H 4.864535 5.049447 4.694521 5.099554 5.379720 44 H 2.728049 1.090511 2.193498 2.811298 4.225935 45 H 3.309931 1.091117 2.181710 2.753113 4.188103 46 H 5.988101 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233601 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202178 6.705160 27 C 4.868797 7.214355 6.516003 10.419263 7.308581 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577126 8.977049 8.524010 12.809454 9.495017 30 C 5.864771 8.201852 7.933825 12.641745 9.044876 31 C 4.513985 6.830120 6.574571 11.406489 7.713097 32 H 6.758206 7.926009 7.030300 8.799293 7.104424 33 H 5.676932 7.564195 7.156226 11.192500 8.008393 34 H 2.412849 4.131836 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647092 6.839884 42 H 7.644922 10.048568 9.603979 13.824591 10.567639 43 H 6.510054 8.765634 8.639022 13.542157 9.826065 44 H 3.359467 5.080256 4.953299 9.799772 6.063468 45 H 2.558973 3.872419 3.486081 8.044668 4.415516 46 H 2.756285 4.797809 4.168874 8.518051 5.050301 47 H 2.702953 4.532690 4.421026 9.433056 5.596887 48 H 3.435156 5.726853 5.396926 10.189367 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949289 7.849503 6.649627 27 C 8.627092 9.520718 9.268771 8.057573 6.989294 28 C 10.013389 10.905028 10.627663 9.395684 8.354495 29 C 10.780256 11.773029 11.622378 10.444189 9.319611 30 C 10.267463 11.363591 11.376930 10.291419 9.073727 31 C 8.911883 10.034655 10.110801 9.076645 7.824019 32 H 7.863989 8.295873 8.019368 7.269274 6.781686 33 H 9.012497 9.970221 10.029811 9.139157 8.090575 34 H 5.029989 5.920672 5.768062 4.661260 3.470916 35 H 6.797941 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084694 41 H 8.174450 8.951749 8.568085 7.305823 6.341265 42 H 11.858826 12.839141 12.658991 11.460993 10.359967 43 H 11.003270 12.152277 12.248428 11.207975 9.956716 44 H 7.009051 8.164357 8.485001 7.726747 6.498024 45 H 5.334286 6.431838 6.740008 6.042418 4.861746 46 H 6.414795 7.393737 7.255773 6.089327 4.861999 47 H 6.811159 7.960483 8.092414 7.110148 5.798327 48 H 7.818128 8.910504 8.888993 7.764528 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507798 5.412862 6.188474 6.973898 7.048317 33 H 3.029074 3.507930 3.875422 3.858523 3.417129 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272393 9.073489 10.446865 11.099646 10.461896 38 H 9.975341 10.539762 11.925057 12.764334 12.310599 39 H 8.075387 8.097064 9.379257 10.520251 10.510307 40 H 5.840379 6.067554 7.410607 8.422286 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739268 3.977379 4.907714 4.960102 4.030718 45 H 3.453170 4.465142 5.683977 6.108591 5.413741 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748972 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364425 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984708 4.935538 0.000000 35 H 2.822147 7.099984 4.714206 3.478506 0.000000 36 H 7.829290 8.731036 8.488447 5.171717 5.219331 37 H 9.082435 8.324433 9.186752 5.558881 6.815407 38 H 10.966877 9.044747 10.806490 6.942937 8.936761 39 H 9.374383 7.322373 9.420299 4.961569 8.060690 40 H 7.073826 6.434492 7.515106 2.703125 5.604240 41 H 3.371245 5.058002 4.092945 3.176184 4.531398 42 H 3.392061 7.731107 4.620586 6.934214 6.071461 43 H 2.137768 7.852814 3.940826 6.552824 4.572769 44 H 2.797183 5.163289 2.684556 3.641789 2.565135 45 H 4.096343 4.613386 3.793158 2.552762 3.055514 46 H 4.260150 7.309915 6.158288 2.615801 3.063792 47 H 4.433394 8.529695 6.745952 3.862677 2.517372 48 H 3.079700 7.765102 5.621459 3.717443 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732158 9.991807 7.243494 5.377654 42 H 11.087141 12.184170 13.834927 11.494827 9.443020 43 H 9.714824 11.114495 13.068577 11.478641 9.188310 44 H 5.966185 7.011668 8.965336 8.253342 6.074629 45 H 4.771194 5.428209 7.243908 6.627305 4.575069 46 H 5.814043 6.860936 8.424836 6.308795 3.967869 47 H 5.432708 7.011886 8.900535 7.515451 5.117091 48 H 6.732087 8.111673 9.907498 8.018166 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465406 5.956707 4.509632 0.000000 45 H 4.539720 7.164217 6.067570 1.773178 0.000000 46 H 3.523856 6.455231 6.092837 4.758842 4.400456 47 H 4.916991 6.925780 6.014493 4.911586 4.844832 48 H 3.563053 5.188491 4.586297 4.420282 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717822358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173763393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000007 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000221 -0.000003043 -0.000001881 2 9 -0.000000522 -0.000001569 -0.000001005 3 9 0.000002158 0.000002640 0.000001272 4 8 0.000000576 0.000000835 0.000000189 5 7 -0.000002057 0.000001090 0.000000821 6 7 -0.000002053 0.000001167 0.000001297 7 7 -0.000003106 0.000002346 0.000001886 8 7 0.000000346 -0.000000940 -0.000000626 9 7 0.000000100 0.000001960 0.000001214 10 6 -0.000002758 0.000002176 0.000002044 11 6 -0.000002292 0.000000932 0.000000985 12 6 -0.000001478 -0.000000420 0.000000081 13 6 0.000000195 -0.000000121 -0.000000163 14 6 0.000000767 -0.000001335 -0.000000930 15 6 0.000002325 -0.000001050 -0.000001075 16 6 0.000000388 -0.000001645 -0.000001129 17 6 -0.000000383 -0.000002530 -0.000001603 18 6 0.000000062 -0.000001382 -0.000000834 19 6 0.000000137 0.000001378 0.000000869 20 6 0.000000036 -0.000000683 -0.000000419 21 6 -0.000000695 -0.000001040 -0.000000634 22 6 -0.000000563 -0.000000443 -0.000000155 23 6 -0.000000011 0.000000717 0.000000465 24 6 0.000000774 0.000001085 0.000000565 25 6 0.000000728 0.000000389 0.000000128 26 6 0.000000568 0.000000163 0.000000080 27 6 0.000001218 0.000001257 0.000000573 28 6 0.000001364 0.000001599 0.000000834 29 6 0.000001168 0.000000873 0.000000327 30 6 0.000000489 -0.000000210 -0.000000216 31 6 0.000000096 -0.000000509 -0.000000376 32 1 -0.000002966 0.000003069 0.000002501 33 1 -0.000002236 0.000000673 0.000000941 34 1 0.000000557 0.000000392 0.000000249 35 1 0.000000350 -0.000001991 -0.000001331 36 1 -0.000000676 -0.000003161 -0.000001864 37 1 -0.000001308 -0.000001878 -0.000000973 38 1 -0.000001226 -0.000000690 -0.000000229 39 1 0.000001361 0.000001913 0.000000987 40 1 0.000001315 0.000000706 0.000000193 41 1 0.000001454 0.000001844 0.000000922 42 1 0.000001361 0.000001154 0.000000506 43 1 0.000000148 -0.000000805 -0.000000543 44 1 -0.000001829 -0.000001029 -0.000000320 45 1 -0.000001690 -0.000000566 -0.000000041 46 1 0.000002714 -0.000000427 -0.000000765 47 1 0.000002715 -0.000001942 -0.000001730 48 1 0.000002601 -0.000000948 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000050 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 45 DE= 2.55D-11 DEPred=-5.22D-12 R=-4.87D+00 Trust test=-4.87D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00299 0.00330 0.00449 0.00685 Eigenvalues --- 0.00874 0.00964 0.01486 0.01574 0.01654 Eigenvalues --- 0.01808 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02170 0.02180 0.02190 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02235 0.02241 0.02256 0.02288 0.02422 Eigenvalues --- 0.02487 0.02567 0.02891 0.03335 0.04686 Eigenvalues --- 0.04776 0.04898 0.05265 0.05446 0.05551 Eigenvalues --- 0.05636 0.06041 0.06341 0.06726 0.07235 Eigenvalues --- 0.07287 0.08486 0.08502 0.09354 0.12662 Eigenvalues --- 0.14958 0.15696 0.15717 0.15909 0.15980 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16018 0.16099 0.16153 0.16913 0.18507 Eigenvalues --- 0.19248 0.20538 0.21245 0.22008 0.22095 Eigenvalues --- 0.22601 0.22944 0.23392 0.23685 0.23967 Eigenvalues --- 0.24195 0.24729 0.24944 0.24971 0.25008 Eigenvalues --- 0.25197 0.25475 0.25833 0.26132 0.26684 Eigenvalues --- 0.28009 0.29544 0.29614 0.30168 0.30533 Eigenvalues --- 0.31776 0.33505 0.34387 0.34476 0.34580 Eigenvalues --- 0.34606 0.34784 0.34903 0.34986 0.35292 Eigenvalues --- 0.35360 0.35390 0.35415 0.35434 0.35452 Eigenvalues --- 0.35668 0.35914 0.35986 0.36566 0.37215 Eigenvalues --- 0.40772 0.41382 0.42245 0.42303 0.42652 Eigenvalues --- 0.42959 0.43779 0.45375 0.46204 0.46480 Eigenvalues --- 0.46808 0.46975 0.47144 0.47304 0.47705 Eigenvalues --- 0.47983 0.48289 0.49530 0.51128 0.52318 Eigenvalues --- 0.52645 0.54213 0.54807 0.56037 0.59459 Eigenvalues --- 0.63878 0.67475 1.25799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.91810592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41382383D-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 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 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0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.116876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706140 2 9 0 -2.014574 10.796676 2.824238 3 9 0 2.463411 9.476737 0.054004 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083136 11.159728 5.095709 6 7 0 2.108407 10.875179 5.925192 7 7 0 2.701504 12.489248 4.454487 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815040 4.264638 11.912757 10 6 0 3.051153 11.699303 5.502505 11 6 0 1.454737 12.114438 4.224616 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376572 7.099659 3.447253 16 6 0 -1.519660 7.874143 5.799959 17 6 0 -2.201429 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764558 19 6 0 3.016166 4.736816 11.211173 20 6 0 0.111804 6.450758 8.664154 21 6 0 -0.089841 6.417463 10.052387 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034605 5.316319 10.349438 24 6 0 2.251953 5.351330 8.964667 25 6 0 1.295237 5.915008 8.134223 26 6 0 0.062675 9.644584 2.768712 27 6 0 1.203452 9.323688 2.033173 28 6 0 1.350291 9.800757 0.738573 29 6 0 0.393816 10.599936 0.128339 30 6 0 -0.749692 10.926431 0.851602 31 6 0 -0.894277 10.448268 2.144984 32 1 0 4.024242 11.735314 5.973457 33 1 0 0.793857 12.501163 3.462045 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242559 8.956604 4.125285 36 1 0 -2.739558 7.104308 8.979501 37 1 0 -0.985695 6.852001 10.484581 38 1 0 0.697514 5.832669 11.965097 39 1 0 3.163971 4.935004 8.549190 40 1 0 1.454680 5.937273 7.061542 41 1 0 1.972483 8.706366 2.480781 42 1 0 0.542979 10.955982 -0.885297 43 1 0 -1.530231 11.547964 0.425600 44 1 0 -0.974823 11.057149 4.873913 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601253 48 1 0 -1.346438 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858393 5.491485 2.827690 0.000000 6 N 5.917572 5.159559 6.045868 3.047682 1.349144 7 N 7.604051 5.269146 5.338179 4.416145 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351259 9 N 9.344871 12.619551 13.023935 8.918963 10.073614 10 C 7.198122 5.800813 5.913662 3.990305 2.080796 11 C 6.559100 3.966569 5.036754 3.752919 1.344753 12 C 4.052493 3.005828 5.794336 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441639 3.831594 15 C 3.744795 3.803042 5.648903 2.946740 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250363 17 C 1.714952 6.302186 9.520447 4.940416 5.874493 18 C 2.541750 6.310324 8.754660 4.026180 5.293013 19 C 8.184145 11.505256 12.134859 7.886121 9.076855 20 C 3.979980 7.583739 9.424505 4.683723 5.987628 21 C 4.700483 8.667655 10.763174 5.996313 6.959426 22 C 6.075093 9.888159 11.540054 6.874733 7.861841 23 C 6.759627 10.151788 11.112556 6.676679 7.915326 24 C 6.290319 9.249860 9.821589 5.529572 7.076190 25 C 4.973019 7.936087 8.907327 4.400387 6.065034 26 C 5.254781 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647217 3.572765 28 C 7.602478 4.082177 1.346350 4.033657 4.571959 29 C 7.848389 3.620348 2.355913 4.946492 5.046117 30 C 6.926492 2.346925 3.614112 4.796912 4.628837 31 C 5.593850 1.355670 4.073099 3.684499 3.622584 32 H 7.992787 6.875022 6.525128 4.707908 3.122795 33 H 6.729545 3.346544 4.852763 4.245509 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236107 35 H 2.858917 2.265075 6.244358 3.361191 4.105573 36 H 2.451072 7.214322 10.600179 6.001776 6.792883 37 H 4.426913 8.677552 11.295243 6.500010 7.202536 38 H 6.776695 10.749516 12.580610 7.893526 8.701422 39 H 7.115673 9.692864 9.658484 5.725151 7.416441 40 H 4.911195 7.321494 7.915234 3.567409 5.592547 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887209 4.508559 2.599714 5.991348 6.008804 43 H 7.368381 2.559783 4.514116 5.766953 5.365663 44 H 4.108957 2.313027 6.127861 3.364892 2.072417 45 H 3.472619 3.844578 6.735668 2.717856 2.046437 46 H 4.221856 4.646649 5.538273 2.603945 5.144013 47 H 3.518548 4.379375 6.626893 3.933197 5.938422 48 H 4.646043 3.475289 4.927545 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428085 6.389145 0.000000 9 N 9.080902 11.158403 7.616915 0.000000 10 C 1.321595 1.358164 5.708381 9.846273 0.000000 11 C 2.203408 1.322025 5.621237 11.238233 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268516 4.342280 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019265 5.690944 15 C 5.704368 6.833220 3.156385 10.327388 6.707126 16 C 4.710071 6.397477 1.304278 8.879969 5.967634 17 C 5.995484 8.000926 2.305009 7.760191 7.315953 18 C 5.206142 7.320035 1.376169 6.856137 6.510285 19 C 8.151388 10.288441 6.471241 1.163345 9.003685 20 C 5.573494 7.803281 2.454857 5.389480 6.795809 21 C 6.460439 8.717492 3.724406 4.831534 7.646248 22 C 7.173281 9.427694 4.867729 3.509034 8.248514 23 C 7.104951 9.308389 5.075074 2.592286 8.078899 24 C 6.306499 8.455394 4.238823 3.509326 7.274754 25 C 5.490388 7.664116 2.858259 4.832229 6.592969 26 C 3.957619 4.230528 4.394417 11.253337 4.541640 27 C 4.286477 4.257663 5.157167 11.402656 4.592800 28 C 5.350713 4.781398 6.512092 12.711647 5.403004 29 C 6.051370 5.254567 7.186047 13.809897 6.095220 30 C 5.823459 5.228186 6.663108 13.695452 6.055960 31 C 4.846477 4.735931 5.331370 12.482961 5.329583 32 H 2.100616 2.150656 6.333957 9.546206 1.081664 33 H 3.230938 2.150396 6.103623 12.181232 3.146720 34 H 3.242448 4.990824 1.872160 8.084274 4.356843 35 H 5.084437 6.085368 3.317765 10.924915 6.119029 36 H 6.859376 8.892608 3.348997 7.722076 8.169198 37 H 6.822570 9.040798 4.065991 5.637480 8.038256 38 H 7.993621 10.234025 5.828127 3.490047 9.040028 39 H 6.579154 8.605061 4.881075 3.490968 7.419620 40 H 5.108969 7.160983 2.511432 5.648299 6.179022 41 H 4.072614 4.328646 4.902459 10.587073 4.387712 42 H 6.988552 5.960153 8.262369 14.807790 6.902715 43 H 6.628562 5.918237 7.425753 14.614155 6.840098 44 H 3.262608 3.967645 4.052721 10.891570 4.125042 45 H 2.527141 4.201039 2.745385 9.134484 3.762452 46 H 5.590975 6.852761 2.959199 9.580331 6.575517 47 H 6.617592 7.836833 3.472902 10.541606 7.684864 48 H 6.029052 6.810067 4.157568 11.271058 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691864 18 C 6.619174 4.331636 4.226597 3.661970 4.345315 19 C 10.280046 8.883220 8.850713 8.889016 9.228090 20 C 7.320535 5.299245 5.225586 4.916119 5.463735 21 C 8.294827 6.323213 6.462135 6.129664 6.763791 22 C 9.166002 7.399224 7.522831 7.323896 7.872012 23 C 9.168648 7.597674 7.555121 7.514636 7.902948 24 C 8.297184 6.772477 6.532923 6.569593 6.831158 25 C 7.330989 5.582348 5.284281 5.209800 5.523555 26 C 3.187110 2.502819 1.520209 2.534755 3.001415 27 C 3.557226 3.558728 2.529371 3.631773 3.688150 28 C 4.185275 4.691548 3.804255 4.784204 4.697729 29 C 4.494302 5.048775 4.347008 5.135728 5.138229 30 C 4.200963 4.366716 3.844401 4.425721 4.666322 31 C 3.552303 3.092131 2.557080 3.118732 3.625147 32 H 3.131220 4.453972 5.157564 6.595697 7.552470 33 H 1.080664 2.847655 3.526303 4.801458 5.821273 34 H 4.363965 2.663329 1.921355 2.472348 3.049193 35 H 4.863309 2.745129 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534408 6.468457 6.753675 6.299218 7.052526 38 H 9.997452 8.253896 8.482754 8.257866 8.857809 39 H 8.553812 7.242110 6.880426 7.045115 7.164638 40 H 6.797464 5.117067 4.578747 4.582207 4.736056 41 H 3.863156 3.802519 2.722929 3.875168 3.838196 42 H 5.318321 6.093919 5.431328 6.189492 6.109574 43 H 4.864509 5.049449 4.694522 5.099556 5.379722 44 H 2.728042 1.090511 2.193497 2.811291 4.225930 45 H 3.309929 1.091117 2.181710 2.753120 4.188107 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202178 6.705160 27 C 4.868799 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809454 9.495017 30 C 5.864772 8.201851 7.933825 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406491 7.713097 32 H 6.758225 7.926038 7.030338 8.799368 7.104475 33 H 5.676928 7.564179 7.156227 11.192530 8.008404 34 H 2.412850 4.131836 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110347 6.236387 9.647090 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510055 8.765633 8.639022 13.542158 9.826065 44 H 3.359455 5.080235 4.953285 9.799769 6.063458 45 H 2.558978 3.872415 3.486078 8.044665 4.415513 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999715 8.949289 7.849511 6.649635 27 C 8.627083 9.520710 9.268769 8.057580 6.989302 28 C 10.013380 10.905019 10.627661 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319619 30 C 10.267455 11.363585 11.376930 10.291426 9.073735 31 C 8.911876 10.034650 10.110802 9.076653 7.824027 32 H 7.864026 8.295919 8.019437 7.269361 6.781765 33 H 9.012488 9.970222 10.029837 9.139202 8.090616 34 H 5.029982 5.920666 5.768062 4.661268 3.470926 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261529 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568082 7.305830 6.341273 42 H 11.858818 12.839133 12.658990 11.461000 10.359974 43 H 11.003263 12.152271 12.248429 11.207982 9.956723 44 H 7.009028 8.164339 8.484996 7.726754 6.498031 45 H 5.334269 6.431824 6.740005 6.042426 4.861758 46 H 6.414794 7.393733 7.255764 6.089314 4.861987 47 H 6.811164 7.960486 8.092408 7.110135 5.798314 48 H 7.818126 8.910501 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412822 6.188419 6.973842 7.048272 33 H 3.029089 3.507961 3.875450 3.858534 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009089 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199507 37 H 8.272378 9.073473 10.446849 11.099632 10.461882 38 H 9.975330 10.539749 11.925044 12.764322 12.310588 39 H 8.075401 8.097078 9.379271 10.520264 10.510320 40 H 5.840396 6.067572 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960110 4.030727 45 H 3.453170 4.465137 5.683973 6.108591 5.413745 46 H 3.330047 3.685519 4.786144 5.491312 5.257804 47 H 4.009232 4.748976 5.679656 6.002527 5.433624 48 H 2.665100 3.207612 3.966970 4.283601 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364395 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984729 4.935564 0.000000 35 H 2.822148 7.099984 4.714192 3.478507 0.000000 36 H 7.829288 8.731066 8.488426 5.171716 5.219332 37 H 9.082422 8.324450 9.186722 5.558869 6.815403 38 H 10.966867 9.044782 10.806479 6.942929 8.936759 39 H 9.374397 7.322478 9.420364 4.961583 8.060693 40 H 7.073841 6.434583 7.515166 2.703147 5.604243 41 H 3.371245 5.057967 4.092984 3.176182 4.531400 42 H 3.392061 7.731045 4.620596 6.934213 6.071463 43 H 2.137768 7.852770 3.940808 6.552824 4.572770 44 H 2.797191 5.163290 2.684544 3.641788 2.565129 45 H 4.096349 4.613392 3.793152 2.552760 3.055526 46 H 4.260152 7.309917 6.158305 2.615794 3.063792 47 H 4.433395 8.529698 6.745953 3.862672 2.517371 48 H 3.079701 7.765089 5.621466 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991793 7.243508 5.377673 42 H 11.087140 12.184156 13.834914 11.494839 9.443035 43 H 9.714822 11.114482 13.068567 11.478654 9.188323 44 H 5.966162 7.011632 8.965310 8.253359 6.074647 45 H 4.771187 5.428181 7.243887 6.627322 4.575093 46 H 5.814047 6.860938 8.424834 6.308779 3.967851 47 H 5.432718 7.011898 8.900541 7.515432 5.117069 48 H 6.732092 8.111673 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956716 4.509642 0.000000 45 H 4.539711 7.164216 6.067577 1.773178 0.000000 46 H 3.523863 6.455238 6.092840 4.758838 4.400456 47 H 4.916996 6.925786 6.014494 4.911579 4.844839 48 H 3.563057 5.188497 4.586300 4.420281 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717050467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172991199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000012 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000252 -0.000002988 -0.000001874 2 9 -0.000000449 -0.000001598 -0.000000869 3 9 0.000002131 0.000002627 0.000001287 4 8 0.000000681 0.000000674 0.000000499 5 7 -0.000001997 0.000000492 0.000000779 6 7 -0.000002376 0.000001682 0.000001346 7 7 -0.000002615 0.000002082 0.000001751 8 7 0.000000402 -0.000000798 -0.000000715 9 7 0.000000167 0.000001931 0.000001257 10 6 -0.000002723 0.000002252 0.000002020 11 6 -0.000002513 0.000001226 0.000001366 12 6 -0.000001343 -0.000000357 -0.000000041 13 6 0.000000002 -0.000000153 -0.000000154 14 6 0.000000787 -0.000001235 -0.000000985 15 6 0.000002277 -0.000001180 -0.000001171 16 6 0.000000470 -0.000001703 -0.000001059 17 6 -0.000000357 -0.000002568 -0.000001550 18 6 0.000000015 -0.000001413 -0.000000913 19 6 -0.000000138 0.000001524 0.000000681 20 6 0.000000020 -0.000000678 -0.000000501 21 6 -0.000000677 -0.000001115 -0.000000455 22 6 -0.000000595 -0.000000439 -0.000000174 23 6 0.000000206 0.000000623 0.000000456 24 6 0.000000786 0.000001084 0.000000716 25 6 0.000000821 0.000000406 0.000000129 26 6 0.000000461 0.000000180 -0.000000006 27 6 0.000001148 0.000001270 0.000000629 28 6 0.000001477 0.000001598 0.000000733 29 6 0.000001132 0.000000875 0.000000331 30 6 0.000000422 -0.000000204 -0.000000189 31 6 0.000000171 -0.000000556 -0.000000336 32 1 -0.000002992 0.000003058 0.000002488 33 1 -0.000002307 0.000000732 0.000000821 34 1 0.000000572 0.000000482 0.000000165 35 1 0.000000355 -0.000001968 -0.000001324 36 1 -0.000000733 -0.000003141 -0.000001882 37 1 -0.000001318 -0.000001912 -0.000000967 38 1 -0.000001261 -0.000000700 -0.000000247 39 1 0.000001352 0.000001955 0.000000961 40 1 0.000001337 0.000000709 0.000000204 41 1 0.000001455 0.000001857 0.000000896 42 1 0.000001369 0.000001160 0.000000478 43 1 0.000000163 -0.000000801 -0.000000545 44 1 -0.000001851 -0.000001000 -0.000000329 45 1 -0.000001707 -0.000000667 -0.000000141 46 1 0.000002702 -0.000000424 -0.000000767 47 1 0.000002726 -0.000001923 -0.000001721 48 1 0.000002595 -0.000000957 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000049 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= -8.00D-11 DEPred=-1.12D-11 R= 7.17D+00 Trust test= 7.17D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00208 0.00282 0.00320 0.00438 0.00766 Eigenvalues --- 0.00864 0.00961 0.01471 0.01578 0.01655 Eigenvalues --- 0.01808 0.01903 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02235 0.02241 0.02256 0.02291 0.02439 Eigenvalues --- 0.02485 0.02555 0.02879 0.03347 0.04682 Eigenvalues --- 0.04783 0.04889 0.05272 0.05461 0.05558 Eigenvalues --- 0.05635 0.06052 0.06351 0.06742 0.07239 Eigenvalues --- 0.07346 0.08474 0.08503 0.09353 0.12698 Eigenvalues --- 0.15152 0.15708 0.15765 0.15911 0.15980 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16019 0.16096 0.16159 0.16950 0.18531 Eigenvalues --- 0.19419 0.20579 0.21271 0.22017 0.22143 Eigenvalues --- 0.22632 0.22948 0.23394 0.23673 0.23970 Eigenvalues --- 0.24205 0.24727 0.24937 0.24977 0.25011 Eigenvalues --- 0.25214 0.25483 0.25831 0.26105 0.26715 Eigenvalues --- 0.27904 0.29502 0.29624 0.30169 0.30562 Eigenvalues --- 0.31859 0.33502 0.34395 0.34475 0.34598 Eigenvalues --- 0.34616 0.34782 0.34919 0.34981 0.35294 Eigenvalues --- 0.35360 0.35390 0.35427 0.35432 0.35454 Eigenvalues --- 0.35668 0.35913 0.35997 0.36558 0.37241 Eigenvalues --- 0.40550 0.41393 0.42290 0.42356 0.42704 Eigenvalues --- 0.42918 0.43800 0.45375 0.46336 0.46551 Eigenvalues --- 0.46843 0.47078 0.47160 0.47358 0.47720 Eigenvalues --- 0.47994 0.48324 0.49545 0.51447 0.52368 Eigenvalues --- 0.52601 0.54209 0.54860 0.56082 0.59535 Eigenvalues --- 0.64131 0.67581 1.25763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.36577552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07700185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.863883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995482 7.984119 6.706134 2 9 0 -2.014575 10.796692 2.824244 3 9 0 2.463380 9.476713 0.053980 4 8 0 1.049181 8.394207 4.507033 5 7 0 1.083149 11.159717 5.095719 6 7 0 2.108392 10.875172 5.925238 7 7 0 2.701556 12.489196 4.454512 8 7 0 -0.529407 7.361519 6.476528 9 7 0 3.815052 4.264671 11.912760 10 6 0 3.051163 11.699270 5.502558 11 6 0 1.454789 12.114402 4.224616 12 6 0 -0.144499 10.404044 5.144505 13 6 0 -0.084158 9.167642 4.204673 14 6 0 -1.387676 8.321930 4.372470 15 6 0 -1.376583 7.099668 3.447250 16 6 0 -1.519661 7.874149 5.799957 17 6 0 -2.201434 7.296635 8.061830 18 6 0 -0.888155 7.035745 7.764554 19 6 0 3.016176 4.736842 11.211175 20 6 0 0.111806 6.450764 8.664151 21 6 0 -0.089859 6.417429 10.052381 22 6 0 0.857285 5.853063 10.892008 23 6 0 2.034613 5.316338 10.349438 24 6 0 2.251982 5.351389 8.964672 25 6 0 1.295263 5.915060 8.134227 26 6 0 0.062666 9.644587 2.768706 27 6 0 1.203436 9.323680 2.033159 28 6 0 1.350269 9.800743 0.738556 29 6 0 0.393794 10.599928 0.128327 30 6 0 -0.749707 10.926433 0.851598 31 6 0 -0.894284 10.448275 2.144982 32 1 0 4.024240 11.735276 5.973536 33 1 0 0.793936 12.501120 3.462017 34 1 0 0.850295 7.942225 5.352172 35 1 0 -2.242562 8.956614 4.125287 36 1 0 -2.739565 7.104286 8.979490 37 1 0 -0.985732 6.851930 10.484572 38 1 0 0.697482 5.832611 11.965089 39 1 0 3.164018 4.935100 8.549199 40 1 0 1.454723 5.937354 7.061549 41 1 0 1.972465 8.706355 2.480763 42 1 0 0.542952 10.955969 -0.885312 43 1 0 -1.530244 11.547971 0.425599 44 1 0 -0.974812 11.057167 4.873902 45 1 0 -0.276677 10.078849 6.177613 46 1 0 -0.498262 6.482907 3.650935 47 1 0 -2.273629 6.494586 3.601255 48 1 0 -1.346454 7.412672 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893038 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622068 4.241499 4.795984 0.000000 5 N 5.414156 3.858404 5.491510 2.827676 0.000000 6 N 5.917559 5.159571 6.045939 3.047691 1.349144 7 N 7.604062 5.269178 5.338208 4.416111 2.190411 8 N 2.553796 5.229275 7.394589 2.727140 4.351239 9 N 9.344871 12.619548 13.023942 8.918963 10.073579 10 C 7.198115 5.800837 5.913734 3.990294 2.080796 11 C 6.559122 3.966596 5.036752 3.752883 1.344753 12 C 4.052509 3.005822 5.794344 2.422950 1.442408 13 C 4.016696 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900298 2.441640 3.831593 15 C 3.744785 3.803045 5.648889 2.946744 5.025110 16 C 1.735309 4.200127 7.172802 2.922510 4.250356 17 C 1.714952 6.302192 9.520446 4.940419 5.874496 18 C 2.541750 6.310326 8.754660 4.026181 5.293002 19 C 8.184145 11.505253 12.134865 7.886121 9.076822 20 C 3.979980 7.583739 9.424506 4.683724 5.987608 21 C 4.700482 8.667667 10.763191 5.996328 6.959435 22 C 6.075092 9.888167 11.540071 6.874746 7.861841 23 C 6.759628 10.151785 11.112561 6.676679 7.915296 24 C 6.290321 9.249848 9.821579 5.529558 7.076132 25 C 4.973022 7.936074 8.907315 4.400370 6.064977 26 C 5.254785 2.375997 3.627857 2.357635 2.958377 27 C 6.423553 3.626454 2.351176 2.647219 3.572783 28 C 7.602477 4.082178 1.346350 4.033660 4.571983 29 C 7.848388 3.620348 2.355913 4.946494 5.046143 30 C 6.926494 2.346925 3.614113 4.796913 4.628861 31 C 5.593855 1.355670 4.073099 3.684500 3.622602 32 H 7.992770 6.875047 6.525224 4.707903 3.122795 33 H 6.729583 3.346575 4.852711 4.245462 2.133539 34 H 4.077373 4.769264 5.746959 0.978827 3.236085 35 H 2.858917 2.265078 6.244353 3.361191 4.105576 36 H 2.451070 7.214328 10.600178 6.001780 6.792889 37 H 4.426911 8.677575 11.295270 6.500036 7.202572 38 H 6.776693 10.749530 12.580636 7.893546 8.701439 39 H 7.115676 9.692843 9.658462 5.725126 7.416360 40 H 4.911200 7.321472 7.915206 3.567372 5.592462 41 H 6.561698 4.514862 2.593015 2.248479 3.694301 42 H 8.887208 4.508560 2.599714 5.991350 6.008832 43 H 7.368384 2.559784 4.514116 5.766954 5.365686 44 H 4.108991 2.313019 6.127859 3.364892 2.072419 45 H 3.472625 3.844564 6.735679 2.717859 2.046435 46 H 4.221847 4.646651 5.538257 2.603949 5.144008 47 H 3.518530 4.379380 6.626878 3.933200 5.938420 48 H 4.646033 3.475293 4.927530 3.337753 5.216161 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428054 6.389112 0.000000 9 N 9.080850 11.158322 7.616916 0.000000 10 C 1.321595 1.358164 5.708344 9.846192 0.000000 11 C 2.203407 1.322025 5.621214 11.238180 2.086595 12 C 2.430436 3.594993 3.343562 9.958877 3.466708 13 C 3.268528 4.342274 2.936265 9.932652 4.233660 14 C 4.599198 5.839063 2.466997 10.019267 5.690942 15 C 5.704376 6.833213 3.156390 10.327398 6.707128 16 C 4.710053 6.397465 1.304278 8.879970 5.967615 17 C 5.995460 8.000921 2.305009 7.760191 7.315930 18 C 5.206109 7.320009 1.376169 6.856138 6.510247 19 C 8.151337 10.288365 6.471241 1.163345 9.003606 20 C 5.573453 7.803238 2.454857 5.389480 6.795756 21 C 6.460424 8.717482 3.724410 4.831533 7.646225 22 C 7.173259 9.427669 4.867732 3.509033 8.248479 23 C 7.104901 9.308322 5.075076 2.592286 8.078826 24 C 6.306422 8.455291 4.238822 3.509326 7.274649 25 C 5.490311 7.664021 2.858256 4.832229 6.592871 26 C 3.957654 4.230541 4.394416 11.253338 4.541672 27 C 4.286531 4.257676 5.157165 11.402660 4.592848 28 C 5.350777 4.781430 6.512090 12.711652 5.403069 29 C 6.051428 5.254614 7.186045 13.809901 6.095287 30 C 5.823502 5.228234 6.663107 13.695453 6.056015 31 C 4.846508 4.735964 5.331369 12.482961 5.329621 32 H 2.100616 2.150657 6.333913 9.546103 1.081664 33 H 3.230938 2.150396 6.103607 12.181186 3.146720 34 H 3.242436 4.990782 1.872157 8.084275 4.356814 35 H 5.084436 6.085378 3.317765 10.924915 6.119033 36 H 6.859353 8.892608 3.348998 7.722078 8.169178 37 H 6.822581 9.040824 4.065997 5.637478 8.038265 38 H 7.993615 10.234022 5.828131 3.490045 9.040011 39 H 6.579056 8.604923 4.881072 3.490969 7.419485 40 H 5.108868 7.160857 2.511427 5.648298 6.178896 41 H 4.072671 4.328642 4.902457 10.587079 4.387753 42 H 6.988613 5.960207 8.262367 14.807794 6.902789 43 H 6.628601 5.918291 7.425752 14.614155 6.840153 44 H 3.262602 3.967653 4.052729 10.891571 4.125042 45 H 2.527128 4.201038 2.745379 9.134486 3.762444 46 H 5.590983 6.852742 2.959207 9.580345 6.575513 47 H 6.617593 7.836828 3.472906 10.541616 7.684862 48 H 6.029071 6.810070 4.157573 11.271070 6.880236 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324478 1.554225 0.000000 14 C 4.741763 2.544942 1.562864 0.000000 15 C 5.811069 3.913772 2.553540 1.532997 0.000000 16 C 5.413761 2.953144 2.505739 1.501882 2.481033 17 C 7.162615 4.732627 4.781337 3.914692 4.691858 18 C 6.619162 4.331642 4.226600 3.661971 4.345315 19 C 10.279996 8.883216 8.850713 8.889019 9.228099 20 C 7.320510 5.299248 5.225588 4.916120 5.463738 21 C 8.294835 6.323238 6.462150 6.129669 6.763791 22 C 9.165996 7.399243 7.522844 7.323901 7.872014 23 C 9.168605 7.597672 7.555122 7.514639 7.902957 24 C 8.297108 6.772454 6.532911 6.569593 6.831172 25 C 7.330917 5.582323 5.284267 5.209799 5.523569 26 C 3.187110 2.502821 1.520209 2.534753 3.001412 27 C 3.557217 3.558734 2.529372 3.631768 3.688141 28 C 4.185278 4.691554 3.804256 4.784199 4.697717 29 C 4.494321 5.048779 4.347008 5.135724 5.138220 30 C 4.200991 4.366717 3.844401 4.425718 4.666317 31 C 3.552324 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157572 6.595694 7.552475 33 H 1.080664 2.847657 3.526282 4.801457 5.821259 34 H 4.363927 2.663324 1.921354 2.472348 3.049199 35 H 4.863322 2.745128 2.170149 1.093048 2.158218 36 H 8.081008 5.685938 5.840163 4.953271 5.697668 37 H 8.534449 6.468502 6.753702 6.299227 7.052521 38 H 9.997466 8.253927 8.482773 8.257872 8.857808 39 H 8.553705 7.242070 6.880404 7.045112 7.164656 40 H 6.797361 5.117020 4.578717 4.582203 4.736077 41 H 3.863133 3.802526 2.722930 3.875163 3.838185 42 H 5.318343 6.093923 5.431328 6.189487 6.109563 43 H 4.864545 5.049448 4.694522 5.099554 5.379720 44 H 2.728054 1.090511 2.193499 2.811301 4.225939 45 H 3.309932 1.091117 2.181709 2.753112 4.188102 46 H 5.988093 4.210845 2.772347 2.166489 1.092396 47 H 6.772889 4.711548 3.507582 2.172296 1.092947 48 H 5.768984 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716935 3.032168 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760027 2.451211 2.424725 25 C 4.148571 3.760436 2.481916 3.717169 1.402986 26 C 3.850545 6.217410 5.715647 10.202179 6.705162 27 C 4.868796 7.214356 6.516003 10.419265 7.308582 28 C 6.129115 8.515603 7.875303 11.751344 8.693170 29 C 6.577125 8.977050 8.524011 12.809456 9.495018 30 C 5.864771 8.201854 7.933826 12.641746 9.044878 31 C 4.513986 6.830122 6.574572 11.406490 7.713098 32 H 6.758200 7.926002 7.030289 8.799268 7.104408 33 H 5.676932 7.564204 7.156227 11.192489 8.008390 34 H 2.412849 4.131838 3.108618 7.020928 3.706619 35 H 2.121046 4.272423 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942252 37 H 4.824482 2.746884 2.727968 4.584410 2.163205 38 H 6.862394 5.077648 4.648254 2.673095 3.409006 39 H 6.175208 5.882385 4.631251 2.673439 3.409759 40 H 3.766928 4.026871 2.681372 4.593338 2.152986 41 H 4.889229 7.110348 6.236388 9.647095 6.839885 42 H 7.644921 10.048569 9.603979 13.824593 10.567639 43 H 6.510054 8.765636 8.639024 13.542158 9.826067 44 H 3.359471 5.080265 4.953304 9.799771 6.063471 45 H 2.558972 3.872425 3.486082 8.044667 4.415517 46 H 2.756285 4.797806 4.168874 8.518054 5.050303 47 H 2.702953 4.532684 4.421024 9.433058 5.596886 48 H 3.435156 5.726851 5.396926 10.189369 6.502846 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968044 8.999728 8.949291 7.849500 6.649622 27 C 8.627099 9.520725 9.268773 8.057569 6.989289 28 C 10.013397 10.905035 10.627665 9.395681 8.354490 29 C 10.780263 11.773035 11.622380 10.444186 9.319606 30 C 10.267470 11.363597 11.376932 10.291415 9.073723 31 C 8.911890 10.034661 10.110802 9.076641 7.824015 32 H 7.863986 8.295866 8.019345 7.269237 6.781652 33 H 9.012507 9.970227 10.029802 9.139134 8.090554 34 H 5.029996 5.920678 5.768064 4.661257 3.470911 35 H 6.797943 8.064092 8.383668 7.524508 6.151330 36 H 2.940036 4.261527 5.278853 5.290407 4.290521 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395901 2.144960 1.084694 41 H 8.174457 8.951756 8.568087 7.305819 6.341260 42 H 11.858833 12.839147 12.658992 11.460990 10.359962 43 H 11.003277 12.152283 12.248430 11.207972 9.956712 44 H 7.009062 8.164366 8.485001 7.726739 6.498017 45 H 5.334297 6.431847 6.740007 6.042408 4.861736 46 H 6.414795 7.393737 7.255776 6.089333 4.862005 47 H 6.811155 7.960480 8.092415 7.110155 5.798334 48 H 7.818128 8.910505 8.888995 7.764532 6.488364 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507811 5.412883 6.188502 6.973924 7.048337 33 H 3.029062 3.507913 3.875407 3.858515 3.417128 34 H 3.192599 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048042 5.009085 5.062267 4.101932 36 H 7.271827 8.290023 9.587002 10.019009 9.199510 37 H 8.272404 9.073500 10.446877 11.099658 10.461907 38 H 9.975350 10.539772 11.925067 12.764343 12.310608 39 H 8.075379 8.097055 9.379249 10.520242 10.510299 40 H 5.840368 6.067542 7.410595 8.422276 8.265223 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739269 3.977381 4.907717 4.960104 4.030719 45 H 3.453170 4.465145 5.683980 6.108593 5.413741 46 H 3.330043 3.685508 4.786131 5.491301 5.257798 47 H 4.009230 4.748967 5.679644 6.002517 5.433620 48 H 2.665098 3.207603 3.966958 4.283591 3.886033 31 32 33 34 35 31 C 0.000000 32 H 6.364439 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428308 4.984703 4.935523 0.000000 35 H 2.822147 7.099986 4.714210 3.478505 0.000000 36 H 7.829293 8.731030 8.488460 5.171718 5.219331 37 H 9.082447 8.324442 9.186776 5.558892 6.815411 38 H 10.966886 9.044748 10.806505 6.942946 8.936764 39 H 9.374376 7.322323 9.420264 4.961562 8.060688 40 H 7.073817 6.434446 7.515072 2.703111 5.604238 41 H 3.371245 5.058024 4.092925 3.176184 4.531396 42 H 3.392061 7.731137 4.620580 6.934214 6.071459 43 H 2.137768 7.852833 3.940830 6.552823 4.572769 44 H 2.797184 5.163288 2.684565 3.641789 2.565139 45 H 4.096343 4.613381 3.793161 2.552760 3.055512 46 H 4.260150 7.309917 6.158276 2.615802 3.063792 47 H 4.433395 8.529696 6.745947 3.862676 2.517371 48 H 3.079701 7.765109 5.621451 3.717443 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726971 2.462550 0.000000 39 H 6.304190 4.963904 4.307857 0.000000 40 H 4.757339 4.302251 4.962770 2.477762 0.000000 41 H 8.185554 8.732169 9.991817 7.243485 5.377641 42 H 11.087141 12.184182 13.834937 11.494818 9.443009 43 H 9.714826 11.114506 13.068585 11.478634 9.188301 44 H 5.966194 7.011688 8.965349 8.253328 6.074613 45 H 4.771201 5.428229 7.243922 6.627289 4.575049 46 H 5.814039 6.860933 8.424835 6.308803 3.967879 47 H 5.432701 7.011878 8.900529 7.515461 5.117103 48 H 6.732084 8.111671 9.907498 8.018172 5.634708 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956710 4.509633 0.000000 45 H 4.539723 7.164219 6.067570 1.773178 0.000000 46 H 3.523849 6.455226 6.092836 4.758845 4.400455 47 H 4.916985 6.925775 6.014492 4.911589 4.844830 48 H 3.563047 5.188485 4.586296 4.420286 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327116 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716460672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172401904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.00D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1479. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000202 -0.000003074 -0.000001846 2 9 -0.000000412 -0.000001613 -0.000001033 3 9 0.000002285 0.000002622 0.000001190 4 8 0.000000664 0.000000807 0.000000005 5 7 -0.000002337 0.000001317 0.000000725 6 7 -0.000001735 0.000001139 0.000001314 7 7 -0.000003077 0.000002261 0.000001937 8 7 0.000000214 -0.000000866 -0.000000683 9 7 0.000000007 0.000002018 0.000001119 10 6 -0.000002703 0.000002206 0.000002107 11 6 -0.000002299 0.000000873 0.000001053 12 6 -0.000001578 -0.000000661 -0.000000050 13 6 0.000000259 0.000000025 -0.000000233 14 6 0.000000749 -0.000001367 -0.000000861 15 6 0.000002328 -0.000000933 -0.000000951 16 6 0.000000419 -0.000001749 -0.000001191 17 6 -0.000000487 -0.000002441 -0.000001721 18 6 0.000000121 -0.000001465 -0.000000709 19 6 0.000000414 0.000001221 0.000001109 20 6 0.000000046 -0.000000677 -0.000000325 21 6 -0.000000761 -0.000000987 -0.000000805 22 6 -0.000000495 -0.000000459 -0.000000183 23 6 -0.000000189 0.000000794 0.000000492 24 6 0.000000740 0.000001100 0.000000433 25 6 0.000000712 0.000000387 0.000000122 26 6 0.000000493 0.000000180 0.000000133 27 6 0.000001361 0.000001245 0.000000478 28 6 0.000001107 0.000001630 0.000001067 29 6 0.000001236 0.000000886 0.000000249 30 6 0.000000600 -0.000000249 -0.000000254 31 6 -0.000000105 -0.000000457 -0.000000259 32 1 -0.000002988 0.000003092 0.000002469 33 1 -0.000002259 0.000000705 0.000000941 34 1 0.000000615 0.000000261 0.000000447 35 1 0.000000313 -0.000001947 -0.000001343 36 1 -0.000000603 -0.000003168 -0.000001847 37 1 -0.000001292 -0.000001865 -0.000000969 38 1 -0.000001221 -0.000000682 -0.000000199 39 1 0.000001377 0.000001885 0.000000995 40 1 0.000001302 0.000000699 0.000000183 41 1 0.000001443 0.000001847 0.000000923 42 1 0.000001341 0.000001154 0.000000537 43 1 0.000000126 -0.000000807 -0.000000537 44 1 -0.000001853 -0.000000987 -0.000000421 45 1 -0.000001698 -0.000000518 0.000000027 46 1 0.000002714 -0.000000438 -0.000000775 47 1 0.000002703 -0.000001986 -0.000001753 48 1 0.000002604 -0.000000955 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003168 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000084 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= 4.87D-11 DEPred=-1.86D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00300 0.00335 0.00457 0.00672 Eigenvalues --- 0.00876 0.00966 0.01492 0.01574 0.01654 Eigenvalues --- 0.01808 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02190 Eigenvalues --- 0.02196 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02236 0.02240 0.02257 0.02290 0.02426 Eigenvalues --- 0.02488 0.02570 0.02931 0.03351 0.04686 Eigenvalues --- 0.04787 0.04905 0.05266 0.05442 0.05548 Eigenvalues --- 0.05636 0.06044 0.06368 0.06709 0.07237 Eigenvalues --- 0.07275 0.08473 0.08508 0.09348 0.12647 Eigenvalues --- 0.14780 0.15697 0.15722 0.15905 0.15980 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16017 0.16095 0.16147 0.16887 0.18515 Eigenvalues --- 0.19284 0.20537 0.21233 0.22009 0.22111 Eigenvalues --- 0.22627 0.22955 0.23386 0.23686 0.23961 Eigenvalues --- 0.24202 0.24729 0.24944 0.24973 0.25001 Eigenvalues --- 0.25198 0.25476 0.25835 0.26109 0.26704 Eigenvalues --- 0.27982 0.29594 0.29637 0.30169 0.30543 Eigenvalues --- 0.31799 0.33522 0.34386 0.34474 0.34585 Eigenvalues --- 0.34607 0.34788 0.34903 0.34981 0.35292 Eigenvalues --- 0.35360 0.35390 0.35414 0.35432 0.35452 Eigenvalues --- 0.35668 0.35915 0.35990 0.36582 0.37217 Eigenvalues --- 0.40696 0.41391 0.42203 0.42303 0.42604 Eigenvalues --- 0.42924 0.43759 0.45376 0.46238 0.46474 Eigenvalues --- 0.46814 0.46978 0.47140 0.47292 0.47691 Eigenvalues --- 0.47972 0.48262 0.49530 0.51192 0.52256 Eigenvalues --- 0.52687 0.54207 0.54856 0.56043 0.59473 Eigenvalues --- 0.63858 0.67490 1.25750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.09002733D-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= 2.40990482D-03 Quartic linear search produced a step of -0.86927. 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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 -0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 -0.00000 0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 -0.00000 0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 -0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 -0.00000 0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 -0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 -0.00000 0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 -0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 0.00000 2.95339 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 0.00000 -0.00000 2.83814 R25 2.06556 0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 0.00000 2.70031 R33 2.65166 -0.00000 -0.00000 0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 -0.00000 0.00000 0.00000 2.65126 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 0.00000 2.05118 R37 2.65139 -0.00000 -0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 0.00000 2.64970 R40 2.62031 0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 -0.00000 0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 -0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 -0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 -0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 -0.00000 0.00000 -0.00000 1.78640 A7 1.78448 0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 -0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 -0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 -0.00000 0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 -0.00000 0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 -0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 -0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 -0.00000 0.00000 1.93023 A27 1.93972 -0.00000 -0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 -0.00000 0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 -0.00000 0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 -0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 -0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 -0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 -0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 -0.00000 0.00000 -0.00000 2.14539 A42 1.92651 0.00000 -0.00000 0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 -0.00000 0.00000 2.10817 A44 2.24821 -0.00000 -0.00000 0.00000 -0.00000 2.24820 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 2.11563 -0.00000 -0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 -0.00000 0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 0.00000 2.07812 A51 2.10697 0.00000 -0.00000 0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 -0.00000 0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 0.00000 2.07815 A54 2.08861 0.00000 -0.00000 0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 -0.00000 0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 0.00000 2.09720 A60 2.08826 0.00000 -0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 -0.00000 0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 0.00000 2.10193 A63 2.10716 -0.00000 -0.00000 0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 -0.00000 0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 -0.00000 0.00000 2.09346 A66 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 -0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 -0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 -0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 -0.00000 0.00000 2.08327 A82 2.05436 -0.00000 -0.00000 0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 -0.00000 0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 -0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00001 -0.00000 0.00000 3.14061 D3 0.00747 -0.00000 -0.00000 0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 0.00000 0.00000 -0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 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0.00000 -0.00365 D83 0.00729 0.00000 0.00000 -0.00000 0.00000 0.00729 D84 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14002 D85 0.00686 -0.00000 -0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 -0.00000 0.00000 -0.00000 3.13844 D87 -3.11526 0.00000 0.00000 -0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 -0.00000 0.00000 0.01633 D89 3.13836 0.00000 -0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 -0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 -0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 -0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 -0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 -0.00000 0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 -0.00000 0.00000 -0.00000 3.13761 D100 0.00493 0.00000 -0.00000 0.00000 -0.00000 0.00493 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D119 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 -0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 -0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.062394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984133 6.706142 2 9 0 -2.014570 10.796678 2.824241 3 9 0 2.463409 9.476730 0.054003 4 8 0 1.049186 8.394201 4.507041 5 7 0 1.083137 11.159733 5.095706 6 7 0 2.108411 10.875185 5.925185 7 7 0 2.701503 12.489252 4.454476 8 7 0 -0.529408 7.361509 6.476531 9 7 0 3.815037 4.264633 11.912757 10 6 0 3.051155 11.699308 5.502494 11 6 0 1.454735 12.114444 4.224612 12 6 0 -0.144498 10.404040 5.144509 13 6 0 -0.084152 9.167637 4.204680 14 6 0 -1.387671 8.321924 4.372474 15 6 0 -1.376573 7.099661 3.447256 16 6 0 -1.519659 7.874146 5.799962 17 6 0 -2.201430 7.296648 8.061839 18 6 0 -0.888155 7.035744 7.764560 19 6 0 3.016164 4.736811 11.211173 20 6 0 0.111803 6.450757 8.664156 21 6 0 -0.089847 6.417449 10.052388 22 6 0 0.857293 5.853076 10.892013 23 6 0 2.034603 5.316315 10.349439 24 6 0 2.251957 5.351338 8.964670 25 6 0 1.295242 5.915017 8.134226 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203453 9.323685 2.033173 28 6 0 1.350291 9.800752 0.738573 29 6 0 0.393816 10.599932 0.128339 30 6 0 -0.749692 10.926429 0.851602 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024247 11.735319 5.973442 33 1 0 0.793852 12.501169 3.462042 34 1 0 0.850298 7.942217 5.352179 35 1 0 -2.242557 8.956607 4.125287 36 1 0 -2.739560 7.104306 8.979501 37 1 0 -0.985706 6.851979 10.484582 38 1 0 0.697503 5.832646 11.965097 39 1 0 3.163979 4.935020 8.549193 40 1 0 1.454689 5.937290 7.061546 41 1 0 1.972483 8.706363 2.480781 42 1 0 0.542978 10.955976 -0.885299 43 1 0 -1.530230 11.547963 0.425600 44 1 0 -0.974823 11.057150 4.873913 45 1 0 -0.276660 10.078847 6.177620 46 1 0 -0.498253 6.482901 3.650946 47 1 0 -2.273620 6.494578 3.601258 48 1 0 -1.346439 7.412664 2.400355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414151 3.858388 5.491486 2.827692 0.000000 6 N 5.917579 5.159554 6.045865 3.047683 1.349144 7 N 7.604056 5.269139 5.338178 4.416147 2.190412 8 N 2.553796 5.229275 7.394592 2.727142 4.351263 9 N 9.344871 12.619551 13.023936 8.918963 10.073623 10 C 7.198128 5.800807 5.913658 3.990305 2.080796 11 C 6.559103 3.966563 5.036759 3.752924 1.344753 12 C 4.052496 3.005825 5.794337 2.422952 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900304 2.441639 3.831594 15 C 3.744793 3.803041 5.648902 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250366 17 C 1.714951 6.302187 9.520448 4.940416 5.874501 18 C 2.541750 6.310324 8.754661 4.026180 5.293020 19 C 8.184145 11.505256 12.134860 7.886120 9.076864 20 C 3.979980 7.583740 9.424506 4.683723 5.987636 21 C 4.700483 8.667659 10.763179 5.996316 6.959443 22 C 6.075093 9.888163 11.540058 6.874737 7.861857 23 C 6.759627 10.151788 11.112557 6.676679 7.915336 24 C 6.290319 9.249857 9.821586 5.529568 7.076191 25 C 4.973020 7.936083 8.907324 4.400383 6.065034 26 C 5.254782 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033659 4.571959 29 C 7.848389 3.620348 2.355913 4.946493 5.046115 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684500 3.622581 32 H 7.992794 6.875015 6.525121 4.707907 3.122795 33 H 6.729547 3.346537 4.852771 4.245515 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236110 35 H 2.858917 2.265074 6.244358 3.361191 4.105572 36 H 2.451071 7.214323 10.600180 6.001776 6.792891 37 H 4.426913 8.677560 11.295251 6.500017 7.202558 38 H 6.776695 10.749521 12.580617 7.893531 8.701443 39 H 7.115674 9.692858 9.658478 5.725144 7.416436 40 H 4.911196 7.321487 7.915227 3.567399 5.592539 41 H 6.561700 4.514862 2.593015 2.248478 3.694292 42 H 8.887209 4.508560 2.599714 5.991349 6.008802 43 H 7.368381 2.559783 4.514116 5.766954 5.365659 44 H 4.108958 2.313024 6.127863 3.364893 2.072417 45 H 3.472625 3.844577 6.735668 2.717854 2.046437 46 H 4.221854 4.646648 5.538272 2.603946 5.144015 47 H 3.518545 4.379375 6.626891 3.933198 5.938422 48 H 4.646042 3.475288 4.927543 3.337748 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389150 0.000000 9 N 9.080914 11.158417 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846288 0.000000 11 C 2.203407 1.322025 5.621241 11.238244 2.086595 12 C 2.430438 3.594993 3.343566 9.958886 3.466709 13 C 3.268515 4.342280 2.936266 9.932652 4.233655 14 C 4.599200 5.839065 2.466996 10.019264 5.690944 15 C 5.704369 6.833219 3.156384 10.327386 6.707125 16 C 4.710075 6.397479 1.304278 8.879968 5.967637 17 C 5.995494 8.000935 2.305009 7.760191 7.315963 18 C 5.206152 7.320044 1.376169 6.856137 6.510295 19 C 8.151400 10.288455 6.471240 1.163345 9.003700 20 C 5.573506 7.803292 2.454857 5.389480 6.795822 21 C 6.460460 8.717513 3.724408 4.831534 7.646271 22 C 7.173302 9.427716 4.867729 3.509034 8.248538 23 C 7.104964 9.308403 5.075075 2.592286 8.078914 24 C 6.306502 8.455398 4.238822 3.509326 7.274758 25 C 5.490389 7.664117 2.858258 4.832229 6.592971 26 C 3.957616 4.230525 4.394417 11.253338 4.541636 27 C 4.286475 4.257661 5.157167 11.402656 4.592797 28 C 5.350710 4.781396 6.512092 12.711647 5.402999 29 C 6.051366 5.254561 7.186047 13.809898 6.095213 30 C 5.823454 5.228179 6.663107 13.695452 6.055953 31 C 4.846473 4.735925 5.331369 12.482962 5.329577 32 H 2.100616 2.150656 6.333963 9.546224 1.081664 33 H 3.230938 2.150395 6.103627 12.181242 3.146719 34 H 3.242451 4.990827 1.872159 8.084274 4.356846 35 H 5.084437 6.085365 3.317765 10.924915 6.119028 36 H 6.859388 8.892618 3.348997 7.722077 8.169211 37 H 6.822598 9.040826 4.065993 5.637480 8.038286 38 H 7.993647 10.234053 5.828128 3.490046 9.040058 39 H 6.579149 8.605057 4.881074 3.490968 7.419615 40 H 5.108960 7.160975 2.511430 5.648298 6.179013 41 H 4.072614 4.328647 4.902460 10.587074 4.387710 42 H 6.988548 5.960148 8.262369 14.807791 6.902709 43 H 6.628557 5.918228 7.425753 14.614155 6.840091 44 H 3.262608 3.967646 4.052720 10.891574 4.125043 45 H 2.527141 4.201040 2.745388 9.134488 3.762452 46 H 5.590977 6.852762 2.959199 9.580329 6.575517 47 H 6.617594 7.836832 3.472901 10.541604 7.684864 48 H 6.029052 6.810065 4.157568 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413767 2.953143 2.505738 1.501882 2.481033 17 C 7.162612 4.732618 4.781333 3.914692 4.691862 18 C 6.619181 4.331641 4.226599 3.661970 4.345314 19 C 10.280057 8.883225 8.850713 8.889016 9.228088 20 C 7.320544 5.299250 5.225587 4.916119 5.463733 21 C 8.294845 6.323224 6.462140 6.129665 6.763789 22 C 9.166019 7.399234 7.522836 7.323897 7.872010 23 C 9.168659 7.597679 7.555122 7.514636 7.902947 24 C 8.297187 6.772475 6.532920 6.569592 6.831158 25 C 7.330990 5.582346 5.284278 5.209799 5.523555 26 C 3.187111 2.502819 1.520209 2.534754 3.001414 27 C 3.557230 3.558729 2.529371 3.631773 3.688149 28 C 4.185277 4.691548 3.804255 4.784203 4.697727 29 C 4.494302 5.048774 4.347008 5.135727 5.138228 30 C 4.200960 4.366715 3.844401 4.425720 4.666320 31 C 3.552300 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157563 6.595697 7.552470 33 H 1.080664 2.847655 3.526306 4.801459 5.821275 34 H 4.363969 2.663329 1.921355 2.472348 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.081000 5.685926 5.840158 4.953272 5.697674 37 H 8.534431 6.468473 6.753684 6.299221 7.052523 38 H 9.997474 8.253910 8.482760 8.257868 8.857806 39 H 8.553808 7.242104 6.880421 7.045113 7.164638 40 H 6.797457 5.117058 4.578739 4.582205 4.736058 41 H 3.863162 3.802520 2.722930 3.875168 3.838195 42 H 5.318320 6.093918 5.431328 6.189491 6.109572 43 H 4.864504 5.049447 4.694522 5.099554 5.379721 44 H 2.728042 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181710 2.753121 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507581 2.172297 1.092948 48 H 5.768987 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760433 2.481915 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202178 6.705161 27 C 4.868799 7.214355 6.516003 10.419262 7.308581 28 C 6.129117 8.515602 7.875304 11.751340 8.693169 29 C 6.577127 8.977049 8.524011 12.809454 9.495018 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513985 6.830119 6.574571 11.406491 7.713098 32 H 6.758228 7.926050 7.030349 8.799385 7.104489 33 H 5.676930 7.564184 7.156233 11.192540 8.008412 34 H 2.412849 4.131836 3.108617 7.020927 3.706618 35 H 2.121047 4.272423 4.332254 9.781135 5.694175 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824479 2.746890 2.727967 4.584411 2.163205 38 H 6.862392 5.077651 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631250 2.673439 3.409758 40 H 3.766929 4.026866 2.681371 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647091 6.839884 42 H 7.644923 10.048569 9.603979 13.824590 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359454 5.080238 4.953288 9.799772 6.063461 45 H 2.558980 3.872422 3.486083 8.044669 4.415518 46 H 2.756284 4.797810 4.168871 8.518039 5.050295 47 H 2.702954 4.532693 4.421025 9.433047 5.596883 48 H 3.435156 5.726855 5.396924 10.189358 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968034 8.999719 8.949290 7.849508 6.649632 27 C 8.627088 9.520715 9.268770 8.057577 6.989299 28 C 10.013385 10.905024 10.627662 9.395688 8.354499 29 C 10.780252 11.773026 11.622378 10.444193 9.319615 30 C 10.267460 11.363589 11.376931 10.291423 9.073732 31 C 8.911881 10.034654 10.110802 9.076650 7.824024 32 H 7.864052 8.295946 8.019454 7.269365 6.781768 33 H 9.012503 9.970237 10.029846 9.139205 8.090617 34 H 5.029985 5.920669 5.768062 4.661265 3.470922 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940040 4.261529 5.278851 5.290402 4.290515 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174445 8.951744 8.568084 7.305827 6.341270 42 H 11.858823 12.839138 12.658991 11.460997 10.359971 43 H 11.003268 12.152275 12.248430 11.207979 9.956720 44 H 7.009038 8.164347 8.485000 7.726752 6.498028 45 H 5.334281 6.431834 6.740009 6.042425 4.861755 46 H 6.414791 7.393730 7.255762 6.089314 4.861987 47 H 6.811159 7.960481 8.092406 7.110136 5.798315 48 H 7.818125 8.910500 8.888985 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412817 6.188413 6.973835 7.048265 33 H 3.029093 3.507969 3.875456 3.858538 3.417123 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272386 9.073481 10.446858 11.099640 10.461890 38 H 9.975336 10.539756 11.925051 12.764329 12.310595 39 H 8.075395 8.097071 9.379264 10.520257 10.510314 40 H 5.840388 6.067563 7.410616 8.422294 8.265240 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977385 4.907721 4.960111 4.030726 45 H 3.453170 4.465137 5.683973 6.108591 5.413744 46 H 3.330046 3.685518 4.786143 5.491310 5.257802 47 H 4.009231 4.748975 5.679654 6.002525 5.433623 48 H 2.665099 3.207611 3.966968 4.283599 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966280 4.162824 0.000000 34 H 4.428309 4.984731 4.935570 0.000000 35 H 2.822147 7.099982 4.714190 3.478506 0.000000 36 H 7.829289 8.731080 8.488432 5.171716 5.219332 37 H 9.082430 8.324483 9.186742 5.558875 6.815407 38 H 10.966874 9.044816 10.806499 6.942933 8.936761 39 H 9.374391 7.322474 9.420361 4.961577 8.060691 40 H 7.073833 6.434574 7.515160 2.703138 5.604241 41 H 3.371245 5.057963 4.092993 3.176184 4.531400 42 H 3.392061 7.731037 4.620599 6.934214 6.071462 43 H 2.137768 7.852761 3.940804 6.552823 4.572769 44 H 2.797191 5.163291 2.684544 3.641788 2.565126 45 H 4.096348 4.613393 3.793152 2.552759 3.055527 46 H 4.260150 7.309917 6.158309 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862673 2.517371 48 H 3.079700 7.765086 5.621468 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726976 2.462550 0.000000 39 H 6.304184 4.963904 4.307857 0.000000 40 H 4.757331 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732150 9.991800 7.243501 5.377665 42 H 11.087141 12.184164 13.834921 11.494833 9.443027 43 H 9.714823 11.114490 13.068574 11.478648 9.188316 44 H 5.966165 7.011647 8.965322 8.253353 6.074638 45 H 4.771195 5.428199 7.243901 6.627315 4.575083 46 H 5.814044 6.860934 8.424830 6.308780 3.967854 47 H 5.432713 7.011891 8.900535 7.515435 5.117074 48 H 6.732090 8.111672 9.907494 8.018154 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465411 5.956717 4.509641 0.000000 45 H 4.539711 7.164216 6.067575 1.773178 0.000000 46 H 3.523862 6.455236 6.092838 4.758837 4.400456 47 H 4.916996 6.925784 6.014493 4.911577 4.844840 48 H 3.563056 5.188495 4.586298 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8714875585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8170816364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000004 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000015 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000230 -0.000003052 -0.000001922 2 9 -0.000000560 -0.000001580 -0.000000934 3 9 0.000002063 0.000002656 0.000001330 4 8 0.000000660 0.000000776 0.000000307 5 7 -0.000002160 0.000000654 0.000000904 6 7 -0.000002242 0.000001416 0.000001301 7 7 -0.000002811 0.000002140 0.000002107 8 7 0.000000446 -0.000000924 -0.000000628 9 7 0.000000069 0.000001991 0.000001179 10 6 -0.000002660 0.000002418 0.000001856 11 6 -0.000002250 0.000001056 0.000000977 12 6 -0.000001481 -0.000000337 0.000000067 13 6 0.000000138 -0.000000117 -0.000000152 14 6 0.000000754 -0.000001328 -0.000000922 15 6 0.000002307 -0.000001162 -0.000001153 16 6 0.000000364 -0.000001587 -0.000001099 17 6 -0.000000333 -0.000002540 -0.000001525 18 6 0.000000006 -0.000001393 -0.000000907 19 6 0.000000360 0.000001228 0.000001102 20 6 0.000000040 -0.000000688 -0.000000415 21 6 -0.000000738 -0.000001081 -0.000000610 22 6 -0.000000839 -0.000000314 -0.000000086 23 6 0.000000020 0.000000723 0.000000343 24 6 0.000000816 0.000001090 0.000000390 25 6 0.000000713 0.000000469 0.000000106 26 6 0.000000524 0.000000198 0.000000060 27 6 0.000001147 0.000001251 0.000000595 28 6 0.000001543 0.000001572 0.000000701 29 6 0.000001096 0.000000867 0.000000388 30 6 0.000000449 -0.000000212 -0.000000234 31 6 0.000000209 -0.000000487 -0.000000377 32 1 -0.000003039 0.000003039 0.000002486 33 1 -0.000002333 0.000000686 0.000000830 34 1 0.000000551 0.000000451 0.000000194 35 1 0.000000363 -0.000001966 -0.000001312 36 1 -0.000000691 -0.000003139 -0.000001893 37 1 -0.000001288 -0.000001901 -0.000000980 38 1 -0.000001221 -0.000000707 -0.000000180 39 1 0.000001403 0.000001907 0.000000980 40 1 0.000001327 0.000000696 0.000000213 41 1 0.000001469 0.000001840 0.000000921 42 1 0.000001372 0.000001155 0.000000488 43 1 0.000000167 -0.000000805 -0.000000545 44 1 -0.000001786 -0.000000981 -0.000000307 45 1 -0.000001728 -0.000000688 -0.000000078 46 1 0.000002703 -0.000000425 -0.000000768 47 1 0.000002722 -0.000001921 -0.000001716 48 1 0.000002592 -0.000000947 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000035 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 48 DE= -3.23D-11 DEPred=-3.06D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00283 0.00322 0.00442 0.00736 Eigenvalues --- 0.00864 0.00961 0.01479 0.01573 0.01655 Eigenvalues --- 0.01808 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02235 0.02241 0.02255 0.02290 0.02427 Eigenvalues --- 0.02486 0.02553 0.02889 0.03360 0.04682 Eigenvalues --- 0.04792 0.04879 0.05270 0.05466 0.05557 Eigenvalues --- 0.05635 0.06049 0.06356 0.06740 0.07236 Eigenvalues --- 0.07319 0.08471 0.08500 0.09353 0.12705 Eigenvalues --- 0.15162 0.15712 0.15726 0.15909 0.15981 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16018 0.16099 0.16154 0.16981 0.18530 Eigenvalues --- 0.19387 0.20606 0.21258 0.22014 0.22078 Eigenvalues --- 0.22603 0.22951 0.23403 0.23682 0.23972 Eigenvalues --- 0.24201 0.24740 0.24936 0.24974 0.25012 Eigenvalues --- 0.25206 0.25449 0.25827 0.26142 0.26809 Eigenvalues --- 0.28008 0.29556 0.29639 0.30172 0.30558 Eigenvalues --- 0.31877 0.33522 0.34388 0.34474 0.34591 Eigenvalues --- 0.34610 0.34785 0.34923 0.34978 0.35293 Eigenvalues --- 0.35361 0.35389 0.35412 0.35433 0.35453 Eigenvalues --- 0.35667 0.35914 0.36000 0.36571 0.37227 Eigenvalues --- 0.41000 0.41383 0.42252 0.42315 0.42658 Eigenvalues --- 0.43066 0.43805 0.45376 0.46173 0.46522 Eigenvalues --- 0.46835 0.46950 0.47157 0.47312 0.47709 Eigenvalues --- 0.47981 0.48307 0.49505 0.51476 0.52335 Eigenvalues --- 0.52619 0.54219 0.54786 0.56037 0.59461 Eigenvalues --- 0.64095 0.67628 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.49062072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22773367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.466143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995481 7.984121 6.706137 2 9 0 -2.014575 10.796685 2.824240 3 9 0 2.463395 9.476723 0.053992 4 8 0 1.049181 8.394204 4.507035 5 7 0 1.083144 11.159721 5.095715 6 7 0 2.108398 10.875173 5.925218 7 7 0 2.701536 12.489215 4.454501 8 7 0 -0.529408 7.361514 6.476529 9 7 0 3.815050 4.264660 11.912758 10 6 0 3.051160 11.699281 5.502535 11 6 0 1.454769 12.114415 4.224615 12 6 0 -0.144500 10.404042 5.144507 13 6 0 -0.084157 9.167639 4.204676 14 6 0 -1.387676 8.321927 4.372471 15 6 0 -1.376581 7.099666 3.447251 16 6 0 -1.519662 7.874146 5.799958 17 6 0 -2.201433 7.296638 8.061833 18 6 0 -0.888156 7.035744 7.764556 19 6 0 3.016174 4.736834 11.211174 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089852 6.417441 10.052383 22 6 0 0.857291 5.853074 10.892009 23 6 0 2.034611 5.316331 10.349437 24 6 0 2.251972 5.351368 8.964670 25 6 0 1.295253 5.915041 8.134225 26 6 0 0.062669 9.644586 2.768709 27 6 0 1.203443 9.323683 2.033166 28 6 0 1.350279 9.800749 0.738565 29 6 0 0.393805 10.599931 0.128333 30 6 0 -0.749700 10.926432 0.851599 31 6 0 -0.894281 10.448272 2.144983 32 1 0 4.024242 11.735289 5.973503 33 1 0 0.793905 12.501136 3.462027 34 1 0 0.850295 7.942220 5.352174 35 1 0 -2.242562 8.956611 4.125288 36 1 0 -2.739563 7.104292 8.979494 37 1 0 -0.985718 6.851956 10.484576 38 1 0 0.697495 5.832633 11.965092 39 1 0 3.164001 4.935065 8.549195 40 1 0 1.454706 5.937324 7.061546 41 1 0 1.972472 8.706359 2.480773 42 1 0 0.542965 10.955975 -0.885305 43 1 0 -1.530237 11.547968 0.425599 44 1 0 -0.974816 11.057161 4.873905 45 1 0 -0.276674 10.078848 6.177616 46 1 0 -0.498261 6.482904 3.650938 47 1 0 -2.273628 6.494584 3.601254 48 1 0 -1.346450 7.412670 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893037 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622068 4.241500 4.795982 0.000000 5 N 5.414155 3.858400 5.491497 2.827682 0.000000 6 N 5.917567 5.159567 6.045906 3.047687 1.349144 7 N 7.604061 5.269166 5.338192 4.416124 2.190412 8 N 2.553796 5.229276 7.394589 2.727141 4.351246 9 N 9.344872 12.619549 13.023936 8.918962 10.073592 10 C 7.198120 5.800828 5.913701 3.990298 2.080797 11 C 6.559116 3.966586 5.036749 3.752897 1.344753 12 C 4.052505 3.005825 5.794340 2.422951 1.442408 13 C 4.016694 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900301 2.441640 3.831593 15 C 3.744788 3.803042 5.648896 2.946743 5.025110 16 C 1.735309 4.200128 7.172804 2.922510 4.250360 17 C 1.714952 6.302192 9.520447 4.940418 5.874497 18 C 2.541750 6.310326 8.754659 4.026180 5.293007 19 C 8.184145 11.505255 12.134859 7.886120 9.076834 20 C 3.979980 7.583740 9.424504 4.683723 5.987616 21 C 4.700482 8.667663 10.763182 5.996321 6.959432 22 C 6.075093 9.888165 11.540062 6.874740 7.861841 23 C 6.759628 10.151787 11.112556 6.676678 7.915307 24 C 6.290320 9.249853 9.821580 5.529562 7.076153 25 C 4.973021 7.936079 8.907317 4.400375 6.064998 26 C 5.254785 2.375997 3.627857 2.357634 2.958371 27 C 6.423554 3.626454 2.351176 2.647217 3.572774 28 C 7.602479 4.082177 1.346350 4.033658 4.571971 29 C 7.848390 3.620348 2.355913 4.946492 5.046131 30 C 6.926495 2.346925 3.614112 4.796912 4.628850 31 C 5.593855 1.355670 4.073099 3.684500 3.622594 32 H 7.992779 6.875037 6.525180 4.707904 3.122795 33 H 6.729570 3.346563 4.852729 4.245481 2.133539 34 H 4.077373 4.769266 5.746957 0.978828 3.236094 35 H 2.858917 2.265077 6.244357 3.361191 4.105574 36 H 2.451071 7.214328 10.600178 6.001778 6.792889 37 H 4.426912 8.677568 11.295258 6.500026 7.202559 38 H 6.776694 10.749526 12.580624 7.893537 8.701433 39 H 7.115675 9.692850 9.658466 5.725134 7.416390 40 H 4.911198 7.321480 7.915214 3.567385 5.592494 41 H 6.561699 4.514862 2.593015 2.248477 3.694295 42 H 8.887210 4.508560 2.599714 5.991349 6.008819 43 H 7.368385 2.559783 4.514116 5.766954 5.365676 44 H 4.108982 2.313022 6.127858 3.364892 2.072418 45 H 3.472625 3.844570 6.735674 2.717859 2.046436 46 H 4.221848 4.646649 5.538264 2.603948 5.144010 47 H 3.518535 4.379377 6.626885 3.933199 5.938421 48 H 4.646036 3.475289 4.927538 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428066 6.389125 0.000000 9 N 9.080869 11.158352 7.616916 0.000000 10 C 1.321595 1.358164 5.708358 9.846221 0.000000 11 C 2.203407 1.322025 5.621222 11.238199 2.086595 12 C 2.430437 3.594993 3.343562 9.958879 3.466709 13 C 3.268522 4.342276 2.936265 9.932651 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704372 6.833215 3.156388 10.327395 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995472 8.000925 2.305009 7.760192 7.315941 18 C 5.206123 7.320020 1.376169 6.856138 6.510263 19 C 8.151355 10.288394 6.471241 1.163345 9.003635 20 C 5.573470 7.803255 2.454857 5.389481 6.795777 21 C 6.460431 8.717487 3.724409 4.831534 7.646235 22 C 7.173268 9.427679 4.867730 3.509034 8.248493 23 C 7.104920 9.308347 5.075075 2.592286 8.078854 24 C 6.306450 8.455329 4.238822 3.509326 7.274688 25 C 5.490339 7.664057 2.858257 4.832229 6.592908 26 C 3.957638 4.230535 4.394416 11.253337 4.541658 27 C 4.286506 4.257668 5.157165 11.402655 4.592826 28 C 5.350748 4.781414 6.512090 12.711647 5.403039 29 C 6.051402 5.254592 7.186046 13.809897 6.095257 30 C 5.823483 5.228213 6.663107 13.695451 6.055991 31 C 4.846494 4.735950 5.331369 12.482960 5.329605 32 H 2.100616 2.150656 6.333930 9.546141 1.081663 33 H 3.230938 2.150396 6.103613 12.181203 3.146720 34 H 3.242440 4.990799 1.872158 8.084274 4.356825 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859364 8.892611 3.348997 7.722078 8.169188 37 H 6.822579 9.040815 4.065995 5.637480 8.038263 38 H 7.993618 10.234024 5.828130 3.490046 9.040019 39 H 6.579091 8.604974 4.881073 3.490969 7.419534 40 H 5.108905 7.160904 2.511429 5.648299 6.178943 41 H 4.072645 4.328641 4.902457 10.587074 4.387733 42 H 6.988586 5.960182 8.262368 14.807790 6.902756 43 H 6.628585 5.918268 7.425753 14.614154 6.840130 44 H 3.262605 3.967650 4.052726 10.891571 4.125042 45 H 2.527134 4.201039 2.745382 9.134486 3.762448 46 H 5.590980 6.852750 2.959204 9.580341 6.575514 47 H 6.617592 7.836829 3.472906 10.541615 7.684863 48 H 6.029062 6.810068 4.157571 11.271066 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811071 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953144 2.505739 1.501882 2.481033 17 C 7.162613 4.732623 4.781335 3.914692 4.691859 18 C 6.619168 4.331641 4.226599 3.661971 4.345315 19 C 10.280015 8.883217 8.850712 8.889018 9.228096 20 C 7.320520 5.299247 5.225587 4.916119 5.463737 21 C 8.294833 6.323229 6.462144 6.129667 6.763791 22 C 9.165999 7.399235 7.522839 7.323899 7.872014 23 C 9.168621 7.597672 7.555120 7.514638 7.902954 24 C 8.297136 6.772462 6.532914 6.569593 6.831167 25 C 7.330944 5.582332 5.284272 5.209799 5.523564 26 C 3.187108 2.502820 1.520209 2.534754 3.001413 27 C 3.557218 3.558731 2.529371 3.631771 3.688145 28 C 4.185273 4.691551 3.804255 4.784201 4.697723 29 C 4.494311 5.048776 4.347008 5.135726 5.138224 30 C 4.200978 4.366716 3.844401 4.425720 4.666319 31 C 3.552314 3.092131 2.557080 3.118732 3.625146 32 H 3.131220 4.453971 5.157569 6.595695 7.552472 33 H 1.080664 2.847656 3.526290 4.801457 5.821264 34 H 4.363942 2.663327 1.921355 2.472349 3.049198 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.081004 5.685933 5.840161 4.953271 5.697671 37 H 8.534434 6.468485 6.753692 6.299223 7.052523 38 H 9.997462 8.253915 8.482765 8.257870 8.857809 39 H 8.553744 7.242084 6.880411 7.045113 7.164650 40 H 6.797399 5.117037 4.578728 4.582204 4.736070 41 H 3.863139 3.802522 2.722929 3.875165 3.838191 42 H 5.318331 6.093920 5.431328 6.189490 6.109568 43 H 4.864529 5.049448 4.694522 5.099555 5.379720 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181710 2.753115 4.188104 46 H 5.988101 4.210845 2.772348 2.166489 1.092396 47 H 6.772889 4.711547 3.507582 2.172296 1.092948 48 H 5.768984 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202177 6.705160 27 C 4.868797 7.214355 6.516002 10.419262 7.308580 28 C 6.129116 8.515602 7.875303 11.751339 8.693168 29 C 6.577127 8.977050 8.524011 12.809453 9.495017 30 C 5.864772 8.201854 7.933826 12.641745 9.044877 31 C 4.513987 6.830122 6.574572 11.406490 7.713098 32 H 6.758210 7.926018 7.030309 8.799305 7.104434 33 H 5.676931 7.564196 7.156228 11.192504 8.008396 34 H 2.412849 4.131837 3.108617 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766928 4.026868 2.681371 4.593339 2.152986 41 H 4.889230 7.110347 6.236386 9.647090 6.839882 42 H 7.644923 10.048569 9.603979 13.824589 10.567638 43 H 6.510055 8.765637 8.639024 13.542158 9.826066 44 H 3.359466 5.080256 4.953298 9.799771 6.063467 45 H 2.558975 3.872423 3.486082 8.044666 4.415516 46 H 2.756285 4.797808 4.168873 8.518050 5.050300 47 H 2.702954 4.532689 4.421026 9.433057 5.596887 48 H 3.435156 5.726853 5.396925 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999722 8.949289 7.849502 6.649626 27 C 8.627091 9.520718 9.268769 8.057571 6.989292 28 C 10.013389 10.905027 10.627661 9.395682 8.354492 29 C 10.780256 11.773029 11.622377 10.444187 9.319609 30 C 10.267464 11.363592 11.376930 10.291418 9.073726 31 C 8.911885 10.034657 10.110801 9.076644 7.824019 32 H 7.864003 8.295887 8.019380 7.269283 6.781695 33 H 9.012500 9.970225 10.029815 9.139159 8.090577 34 H 5.029990 5.920672 5.768062 4.661259 3.470915 35 H 6.797941 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290405 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568082 7.305820 6.341262 42 H 11.858826 12.839140 12.658989 11.460991 10.359965 43 H 11.003272 12.152278 12.248429 11.207975 9.956716 44 H 7.009051 8.164356 8.485000 7.726745 6.498022 45 H 5.334287 6.431838 6.740006 6.042415 4.861744 46 H 6.414794 7.393736 7.255772 6.089327 4.861998 47 H 6.811159 7.960483 8.092415 7.110149 5.798328 48 H 7.818127 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412855 6.188465 6.973888 7.048309 33 H 3.029072 3.507930 3.875421 3.858520 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009088 5.062270 4.101935 36 H 7.271826 8.290022 9.587002 10.019009 9.199510 37 H 8.272394 9.073489 10.446865 11.099647 10.461898 38 H 9.975342 10.539761 11.925057 12.764334 12.310600 39 H 8.075386 8.097061 9.379254 10.520248 10.510305 40 H 5.840377 6.067551 7.410604 8.422284 8.265231 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739269 3.977381 4.907716 4.960105 4.030721 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679650 6.002521 5.433622 48 H 2.665099 3.207608 3.966964 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364420 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984712 4.935540 0.000000 35 H 2.822149 7.099984 4.714202 3.478506 0.000000 36 H 7.829292 8.731047 8.488449 5.171717 5.219331 37 H 9.082438 8.324447 9.186756 5.558883 6.815407 38 H 10.966879 9.044763 10.806495 6.942938 8.936762 39 H 9.374382 7.322380 9.420301 4.961568 8.060689 40 H 7.073825 6.434497 7.515107 2.703123 5.604240 41 H 3.371245 5.057997 4.092947 3.176182 4.531398 42 H 3.392061 7.731097 4.620583 6.934213 6.071462 43 H 2.137768 7.852806 3.940820 6.552823 4.572771 44 H 2.797186 5.163289 2.684556 3.641789 2.565135 45 H 4.096346 4.613386 3.793158 2.552761 3.055517 46 H 4.260150 7.309917 6.158287 2.615800 3.063792 47 H 4.433394 8.529696 6.745948 3.862676 2.517371 48 H 3.079700 7.765100 5.621456 3.717441 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732157 9.991806 7.243490 5.377650 42 H 11.087142 12.184171 13.834927 11.494823 9.443017 43 H 9.714826 11.114498 13.068579 11.478640 9.188309 44 H 5.966185 7.011668 8.965335 8.253340 6.074626 45 H 4.771198 5.428211 7.243909 6.627302 4.575066 46 H 5.814041 6.860935 8.424835 6.308795 3.967869 47 H 5.432707 7.011886 8.900535 7.515452 5.117092 48 H 6.732086 8.111672 9.907497 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956711 4.509636 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523856 6.455231 6.092837 4.758842 4.400456 47 H 4.916991 6.925780 6.014492 4.911585 4.844834 48 H 3.563053 5.188490 4.586296 4.420282 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717480441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173421378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1104 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2769 367. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000200 -0.000003018 -0.000001851 2 9 -0.000000415 -0.000001601 -0.000000933 3 9 0.000002206 0.000002629 0.000001246 4 8 0.000000609 0.000000783 0.000000287 5 7 -0.000001875 0.000000883 0.000000645 6 7 -0.000002131 0.000001365 0.000001485 7 7 -0.000002990 0.000002143 0.000001638 8 7 0.000000363 -0.000000885 -0.000000628 9 7 0.000000105 0.000001955 0.000001210 10 6 -0.000002779 0.000002174 0.000002083 11 6 -0.000002477 0.000001259 0.000001305 12 6 -0.000001467 -0.000000477 -0.000000056 13 6 0.000000189 -0.000000200 -0.000000155 14 6 0.000000799 -0.000001327 -0.000000957 15 6 0.000002271 -0.000001056 -0.000001089 16 6 0.000000351 -0.000001668 -0.000001144 17 6 -0.000000412 -0.000002508 -0.000001628 18 6 0.000000056 -0.000001429 -0.000000835 19 6 0.000000095 0.000001404 0.000000844 20 6 0.000000027 -0.000000670 -0.000000411 21 6 -0.000000696 -0.000001055 -0.000000626 22 6 -0.000000527 -0.000000452 -0.000000153 23 6 -0.000000031 0.000000726 0.000000463 24 6 0.000000763 0.000001083 0.000000572 25 6 0.000000781 0.000000382 0.000000134 26 6 0.000000449 0.000000201 0.000000009 27 6 0.000001262 0.000001261 0.000000528 28 6 0.000001309 0.000001610 0.000000878 29 6 0.000001178 0.000000888 0.000000294 30 6 0.000000512 -0.000000218 -0.000000210 31 6 0.000000027 -0.000000558 -0.000000342 32 1 -0.000002950 0.000003062 0.000002498 33 1 -0.000002222 0.000000695 0.000000956 34 1 0.000000558 0.000000407 0.000000269 35 1 0.000000352 -0.000001957 -0.000001341 36 1 -0.000000674 -0.000003162 -0.000001859 37 1 -0.000001299 -0.000001880 -0.000000963 38 1 -0.000001227 -0.000000687 -0.000000234 39 1 0.000001361 0.000001909 0.000000990 40 1 0.000001320 0.000000692 0.000000203 41 1 0.000001434 0.000001865 0.000000912 42 1 0.000001360 0.000001158 0.000000503 43 1 0.000000140 -0.000000803 -0.000000537 44 1 -0.000001866 -0.000001024 -0.000000335 45 1 -0.000001693 -0.000000565 -0.000000073 46 1 0.000002724 -0.000000429 -0.000000767 47 1 0.000002728 -0.000001949 -0.000001738 48 1 0.000002600 -0.000000959 -0.000001087 ------------------------------------------------------------------- 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 0.000000192 RMS 0.000000044 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= 2.59D-11 DEPred=-6.47D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00300 0.00331 0.00462 0.00690 Eigenvalues --- 0.00876 0.00963 0.01482 0.01574 0.01654 Eigenvalues --- 0.01808 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02181 0.02190 Eigenvalues --- 0.02196 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02237 0.02240 0.02259 0.02290 0.02431 Eigenvalues --- 0.02488 0.02575 0.02887 0.03360 0.04685 Eigenvalues --- 0.04790 0.04898 0.05267 0.05443 0.05552 Eigenvalues --- 0.05635 0.06046 0.06379 0.06726 0.07242 Eigenvalues --- 0.07291 0.08487 0.08505 0.09351 0.12671 Eigenvalues --- 0.14968 0.15689 0.15716 0.15907 0.15980 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16018 0.16098 0.16147 0.16919 0.18512 Eigenvalues --- 0.19288 0.20566 0.21274 0.22010 0.22134 Eigenvalues --- 0.22645 0.22947 0.23379 0.23693 0.23965 Eigenvalues --- 0.24213 0.24726 0.24941 0.24980 0.25006 Eigenvalues --- 0.25197 0.25476 0.25838 0.26113 0.26734 Eigenvalues --- 0.27919 0.29578 0.29638 0.30173 0.30546 Eigenvalues --- 0.31795 0.33532 0.34388 0.34474 0.34589 Eigenvalues --- 0.34608 0.34788 0.34904 0.34987 0.35292 Eigenvalues --- 0.35361 0.35389 0.35414 0.35432 0.35453 Eigenvalues --- 0.35668 0.35914 0.35992 0.36578 0.37216 Eigenvalues --- 0.40834 0.41394 0.42233 0.42301 0.42729 Eigenvalues --- 0.42943 0.43770 0.45376 0.46208 0.46483 Eigenvalues --- 0.46835 0.46990 0.47139 0.47299 0.47695 Eigenvalues --- 0.47967 0.48298 0.49510 0.51263 0.52270 Eigenvalues --- 0.52657 0.54206 0.54840 0.56041 0.59463 Eigenvalues --- 0.63882 0.67503 1.25790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.11328514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42473507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.059315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984134 6.706140 2 9 0 -2.014573 10.796675 2.824240 3 9 0 2.463410 9.476738 0.054002 4 8 0 1.049186 8.394200 4.507038 5 7 0 1.083136 11.159729 5.095709 6 7 0 2.108406 10.875180 5.925193 7 7 0 2.701503 12.489248 4.454488 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815038 4.264636 11.912757 10 6 0 3.051152 11.699303 5.502506 11 6 0 1.454736 12.114440 4.224618 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321921 4.372470 15 6 0 -1.376571 7.099658 3.447253 16 6 0 -1.519659 7.874143 5.799958 17 6 0 -2.201428 7.296651 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016164 4.736814 11.211174 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089840 6.417464 10.052387 22 6 0 0.857300 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351327 8.964668 25 6 0 1.295237 5.915007 8.134224 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350291 9.800757 0.738572 29 6 0 0.393815 10.599937 0.128339 30 6 0 -0.749693 10.926431 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024242 11.735314 5.973458 33 1 0 0.793855 12.501166 3.462047 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242558 8.956603 4.125284 36 1 0 -2.739557 7.104311 8.979501 37 1 0 -0.985694 6.852004 10.484582 38 1 0 0.697515 5.832672 11.965098 39 1 0 3.163969 4.935000 8.549191 40 1 0 1.454679 5.937270 7.061543 41 1 0 1.972483 8.706367 2.480779 42 1 0 0.542977 10.955983 -0.885298 43 1 0 -1.530233 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873911 45 1 0 -0.276666 10.078842 6.177619 46 1 0 -0.498250 6.482898 3.650943 47 1 0 -2.273617 6.494574 3.601253 48 1 0 -1.346437 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241499 4.795983 0.000000 5 N 5.414144 3.858391 5.491487 2.827691 0.000000 6 N 5.917570 5.159557 6.045870 3.047683 1.349144 7 N 7.604049 5.269145 5.338181 4.416145 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351259 9 N 9.344871 12.619551 13.023939 8.918964 10.073616 10 C 7.198120 5.800812 5.913665 3.990305 2.080796 11 C 6.559098 3.966569 5.036758 3.752921 1.344753 12 C 4.052491 3.005826 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250363 17 C 1.714952 6.302184 9.520448 4.940416 5.874491 18 C 2.541750 6.310322 8.754662 4.026180 5.293012 19 C 8.184144 11.505255 12.134863 7.886121 9.076857 20 C 3.979980 7.583738 9.424507 4.683723 5.987628 21 C 4.700483 8.667653 10.763176 5.996312 6.959425 22 C 6.075093 9.888157 11.540056 6.874734 7.861841 23 C 6.759627 10.151787 11.112560 6.676679 7.915328 24 C 6.290319 9.249860 9.821593 5.529573 7.076192 25 C 4.973019 7.936086 8.907331 4.400388 6.065036 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033659 4.571960 29 C 7.848388 3.620348 2.355913 4.946493 5.046118 30 C 6.926490 2.346925 3.614112 4.796912 4.628837 31 C 5.593848 1.355670 4.073099 3.684500 3.622585 32 H 7.992785 6.875021 6.525130 4.707907 3.122795 33 H 6.729543 3.346545 4.852767 4.245512 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236107 35 H 2.858916 2.265074 6.244358 3.361191 4.105572 36 H 2.451072 7.214319 10.600180 6.001775 6.792881 37 H 4.426913 8.677549 11.295244 6.500010 7.202533 38 H 6.776695 10.749514 12.580613 7.893526 8.701422 39 H 7.115673 9.692864 9.658489 5.725153 7.416445 40 H 4.911195 7.321494 7.915238 3.567411 5.592550 41 H 6.561700 4.514862 2.593015 2.248478 3.694291 42 H 8.887208 4.508560 2.599714 5.991349 6.008804 43 H 7.368378 2.559783 4.514116 5.766954 5.365662 44 H 4.108956 2.313024 6.127860 3.364892 2.072417 45 H 3.472616 3.844575 6.735669 2.717856 2.046437 46 H 4.221857 4.646649 5.538275 2.603946 5.144014 47 H 3.518549 4.379375 6.626894 3.933198 5.938422 48 H 4.646044 3.475290 4.927545 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428085 6.389145 0.000000 9 N 9.080904 11.158404 7.616915 0.000000 10 C 1.321595 1.358164 5.708381 9.846274 0.000000 11 C 2.203408 1.322025 5.621237 11.238235 2.086595 12 C 2.430438 3.594993 3.343564 9.958884 3.466709 13 C 3.268516 4.342281 2.936266 9.932652 4.233656 14 C 4.599199 5.839066 2.466996 10.019265 5.690944 15 C 5.704368 6.833220 3.156384 10.327387 6.707126 16 C 4.710071 6.397476 1.304278 8.879969 5.967633 17 C 5.995481 8.000924 2.305009 7.760191 7.315950 18 C 5.206140 7.320034 1.376169 6.856137 6.510283 19 C 8.151390 10.288443 6.471241 1.163345 9.003686 20 C 5.573494 7.803281 2.454857 5.389480 6.795808 21 C 6.460437 8.717490 3.724406 4.831534 7.646246 22 C 7.173280 9.427693 4.867729 3.509034 8.248513 23 C 7.104952 9.308390 5.075075 2.592286 8.078900 24 C 6.306501 8.455397 4.238823 3.509326 7.274756 25 C 5.490390 7.664117 2.858259 4.832229 6.592971 26 C 3.957620 4.230529 4.394418 11.253339 4.541641 27 C 4.286479 4.257664 5.157168 11.402658 4.592802 28 C 5.350715 4.781400 6.512093 12.711650 5.403006 29 C 6.051372 5.254569 7.186048 13.809900 6.095221 30 C 5.823459 5.228187 6.663108 13.695453 6.055961 31 C 4.846477 4.735932 5.331369 12.482962 5.329583 32 H 2.100616 2.150656 6.333956 9.546207 1.081664 33 H 3.230938 2.150396 6.103624 12.181234 3.146720 34 H 3.242448 4.990824 1.872160 8.084275 4.356842 35 H 5.084437 6.085368 3.317765 10.924915 6.119028 36 H 6.859373 8.892605 3.348997 7.722076 8.169196 37 H 6.822567 9.040795 4.065991 5.637480 8.038253 38 H 7.993620 10.234024 5.828127 3.490047 9.040026 39 H 6.579158 8.605065 4.881075 3.490968 7.419624 40 H 5.108973 7.160986 2.511432 5.648299 6.179025 41 H 4.072617 4.328648 4.902461 10.587077 4.387713 42 H 6.988553 5.960155 8.262370 14.807793 6.902717 43 H 6.628562 5.918238 7.425753 14.614156 6.840099 44 H 3.262608 3.967645 4.052721 10.891573 4.125043 45 H 2.527141 4.201039 2.745385 9.134487 3.762452 46 H 5.590976 6.852762 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472902 10.541606 7.684864 48 H 6.029053 6.810068 4.157568 11.271058 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732611 4.781331 3.914692 4.691865 18 C 6.619173 4.331636 4.226597 3.661970 4.345315 19 C 10.280048 8.883222 8.850713 8.889017 9.228089 20 C 7.320535 5.299246 5.225586 4.916119 5.463735 21 C 8.294826 6.323213 6.462135 6.129664 6.763791 22 C 9.166001 7.399224 7.522832 7.323896 7.872012 23 C 9.168650 7.597675 7.555121 7.514636 7.902948 24 C 8.297187 6.772479 6.532924 6.569593 6.831157 25 C 7.330991 5.582350 5.284282 5.209800 5.523555 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557230 3.558729 2.529371 3.631773 3.688151 28 C 4.185278 4.691548 3.804255 4.784204 4.697729 29 C 4.494305 5.048774 4.347008 5.135728 5.138230 30 C 4.200966 4.366715 3.844401 4.425720 4.666322 31 C 3.552305 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157564 6.595697 7.552470 33 H 1.080664 2.847655 3.526305 4.801460 5.821277 34 H 4.363966 2.663329 1.921355 2.472348 3.049194 35 H 4.863310 2.745128 2.170150 1.093048 2.158217 36 H 8.080990 5.685919 5.840156 4.953272 5.697677 37 H 8.534405 6.468456 6.753675 6.299218 7.052526 38 H 9.997451 8.253896 8.482754 8.257866 8.857809 39 H 8.553816 7.242112 6.880428 7.045116 7.164637 40 H 6.797468 5.117069 4.578749 4.582207 4.736055 41 H 3.863160 3.802520 2.722929 3.875169 3.838196 42 H 5.318324 6.093918 5.431328 6.189492 6.109575 43 H 4.864511 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988116 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202179 6.705160 27 C 4.868799 7.214355 6.516003 10.419264 7.308581 28 C 6.129118 8.515602 7.875304 11.751342 8.693169 29 C 6.577128 8.977048 8.524011 12.809456 9.495018 30 C 5.864771 8.201849 7.933824 12.641747 9.044876 31 C 4.513985 6.830116 6.574569 11.406491 7.713096 32 H 6.758224 7.926035 7.030336 8.799369 7.104474 33 H 5.676929 7.564177 7.156227 11.192532 8.008405 34 H 2.412850 4.131835 3.108616 7.020928 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026864 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236389 9.647093 6.839885 42 H 7.644924 10.048568 9.603979 13.824592 10.567639 43 H 6.510053 8.765631 8.639021 13.542159 9.826065 44 H 3.359454 5.080234 4.953285 9.799771 6.063459 45 H 2.558976 3.872413 3.486077 8.044667 4.415513 46 H 2.756285 4.797813 4.168873 8.518041 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999715 8.949291 7.849513 6.649637 27 C 8.627084 9.520712 9.268772 8.057583 6.989304 28 C 10.013381 10.905021 10.627663 9.395694 8.354505 29 C 10.780248 11.773022 11.622379 10.444199 9.319621 30 C 10.267455 11.363585 11.376931 10.291428 9.073736 31 C 8.911875 10.034649 10.110802 9.076654 7.824028 32 H 7.864023 8.295918 8.019438 7.269363 6.781766 33 H 9.012487 9.970222 10.029838 9.139205 8.090619 34 H 5.029982 5.920666 5.768063 4.661269 3.470927 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261529 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174442 8.951741 8.568085 7.305833 6.341277 42 H 11.858818 12.839134 12.658992 11.461003 10.359976 43 H 11.003262 12.152271 12.248430 11.207983 9.956724 44 H 7.009028 8.164340 8.484998 7.726756 6.498033 45 H 5.334269 6.431824 6.740006 6.042429 4.861760 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798314 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412823 6.188421 6.973844 7.048273 33 H 3.029093 3.507966 3.875454 3.858538 3.417127 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048045 5.009089 5.062270 4.101933 36 H 7.271822 8.290021 9.587001 10.019007 9.199505 37 H 8.272377 9.073473 10.446850 11.099631 10.461880 38 H 9.975330 10.539750 11.925045 12.764322 12.310588 39 H 8.075403 8.097081 9.379275 10.520267 10.510322 40 H 5.840398 6.067575 7.410627 8.422304 8.265249 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907719 4.960108 4.030724 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685521 4.786146 5.491314 5.257805 47 H 4.009232 4.748977 5.679657 6.002527 5.433625 48 H 2.665100 3.207613 3.966970 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364395 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984728 4.935566 0.000000 35 H 2.822146 7.099983 4.714193 3.478507 0.000000 36 H 7.829287 8.731063 8.488424 5.171715 5.219332 37 H 9.082420 8.324447 9.186719 5.558869 6.815403 38 H 10.966866 9.044781 10.806478 6.942929 8.936759 39 H 9.374398 7.322482 9.420368 4.961584 8.060693 40 H 7.073842 6.434586 7.515170 2.703149 5.604244 41 H 3.371245 5.057968 4.092988 3.176184 4.531400 42 H 3.392061 7.731047 4.620599 6.934214 6.071462 43 H 2.137768 7.852770 3.940810 6.552824 4.572769 44 H 2.797189 5.163291 2.684543 3.641788 2.565128 45 H 4.096348 4.613393 3.793152 2.552761 3.055525 46 H 4.260153 7.309917 6.158309 2.615795 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079702 7.765089 5.621470 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185554 8.732143 9.991795 7.243512 5.377677 42 H 11.087140 12.184155 13.834915 11.494843 9.443037 43 H 9.714820 11.114480 13.068566 11.478656 9.188325 44 H 5.966161 7.011632 8.965311 8.253362 6.074650 45 H 4.771185 5.428179 7.243887 6.627325 4.575096 46 H 5.814047 6.860938 8.424834 6.308778 3.967851 47 H 5.432719 7.011898 8.900541 7.515431 5.117068 48 H 6.732093 8.111673 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509639 0.000000 45 H 4.539712 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455240 6.092841 4.758838 4.400455 47 H 4.916997 6.925786 6.014494 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716357010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172297831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000010 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3072 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1630 133. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000268 -0.000003018 -0.000001882 2 9 -0.000000521 -0.000001580 -0.000000942 3 9 0.000002128 0.000002625 0.000001287 4 8 0.000000657 0.000000743 0.000000383 5 7 -0.000002148 0.000000684 0.000000986 6 7 -0.000002331 0.000001486 0.000001147 7 7 -0.000002672 0.000002304 0.000001980 8 7 0.000000383 -0.000000858 -0.000000713 9 7 0.000000154 0.000001935 0.000001255 10 6 -0.000002714 0.000002271 0.000001971 11 6 -0.000002377 0.000000852 0.000001092 12 6 -0.000001348 -0.000000263 0.000000063 13 6 0.000000028 -0.000000102 -0.000000141 14 6 0.000000766 -0.000001266 -0.000000982 15 6 0.000002288 -0.000001159 -0.000001162 16 6 0.000000493 -0.000001676 -0.000001038 17 6 -0.000000354 -0.000002566 -0.000001534 18 6 0.000000040 -0.000001374 -0.000000928 19 6 -0.000000078 0.000001497 0.000000712 20 6 0.000000014 -0.000000687 -0.000000495 21 6 -0.000000681 -0.000001102 -0.000000484 22 6 -0.000000633 -0.000000430 -0.000000164 23 6 0.000000196 0.000000626 0.000000459 24 6 0.000000789 0.000001092 0.000000674 25 6 0.000000788 0.000000412 0.000000126 26 6 0.000000555 0.000000159 0.000000047 27 6 0.000001113 0.000001253 0.000000669 28 6 0.000001478 0.000001601 0.000000727 29 6 0.000001124 0.000000867 0.000000342 30 6 0.000000410 -0.000000207 -0.000000177 31 6 0.000000218 -0.000000514 -0.000000366 32 1 -0.000003004 0.000003065 0.000002492 33 1 -0.000002318 0.000000725 0.000000800 34 1 0.000000568 0.000000467 0.000000160 35 1 0.000000352 -0.000001991 -0.000001314 36 1 -0.000000733 -0.000003148 -0.000001883 37 1 -0.000001316 -0.000001914 -0.000000967 38 1 -0.000001258 -0.000000703 -0.000000239 39 1 0.000001359 0.000001955 0.000000965 40 1 0.000001339 0.000000719 0.000000203 41 1 0.000001470 0.000001841 0.000000912 42 1 0.000001370 0.000001157 0.000000480 43 1 0.000000164 -0.000000803 -0.000000545 44 1 -0.000001816 -0.000001014 -0.000000287 45 1 -0.000001706 -0.000000661 -0.000000129 46 1 0.000002705 -0.000000423 -0.000000764 47 1 0.000002727 -0.000001922 -0.000001719 48 1 0.000002596 -0.000000955 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000044 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= -9.55D-12 DEPred=-1.06D-11 R= 9.01D-01 Trust test= 9.01D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00282 0.00321 0.00436 0.00780 Eigenvalues --- 0.00864 0.00961 0.01471 0.01584 0.01655 Eigenvalues --- 0.01809 0.01903 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02234 Eigenvalues --- 0.02234 0.02242 0.02257 0.02290 0.02430 Eigenvalues --- 0.02485 0.02553 0.02921 0.03361 0.04682 Eigenvalues --- 0.04796 0.04890 0.05272 0.05477 0.05558 Eigenvalues --- 0.05635 0.06056 0.06347 0.06744 0.07251 Eigenvalues --- 0.07353 0.08473 0.08504 0.09360 0.12702 Eigenvalues --- 0.15188 0.15710 0.15748 0.15910 0.15980 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16019 0.16095 0.16152 0.16958 0.18520 Eigenvalues --- 0.19392 0.20568 0.21298 0.22016 0.22072 Eigenvalues --- 0.22591 0.22950 0.23420 0.23683 0.23977 Eigenvalues --- 0.24207 0.24732 0.24936 0.24975 0.25011 Eigenvalues --- 0.25210 0.25464 0.25831 0.26112 0.26884 Eigenvalues --- 0.28036 0.29588 0.29645 0.30176 0.30565 Eigenvalues --- 0.31899 0.33531 0.34390 0.34473 0.34593 Eigenvalues --- 0.34605 0.34789 0.34911 0.34986 0.35294 Eigenvalues --- 0.35361 0.35390 0.35423 0.35431 0.35454 Eigenvalues --- 0.35669 0.35914 0.36005 0.36571 0.37234 Eigenvalues --- 0.40631 0.41391 0.42288 0.42362 0.42728 Eigenvalues --- 0.42956 0.43825 0.45376 0.46337 0.46563 Eigenvalues --- 0.46838 0.47070 0.47136 0.47361 0.47712 Eigenvalues --- 0.47985 0.48329 0.49521 0.51559 0.52316 Eigenvalues --- 0.52634 0.54196 0.54766 0.56050 0.59507 Eigenvalues --- 0.64169 0.67619 1.25769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.99394590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11583356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05382 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00003 -0.00003 -1.55483 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58890 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53999 D17 1.47930 -0.00000 0.00000 -0.00003 -0.00003 1.47927 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66019 D19 -2.70907 -0.00000 0.00000 -0.00003 -0.00003 -2.70910 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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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 0.000036 0.000004 NO Predicted change in Energy=-1.971054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995483 7.984117 6.706134 2 9 0 -2.014574 10.796693 2.824243 3 9 0 2.463381 9.476711 0.053982 4 8 0 1.049180 8.394206 4.507033 5 7 0 1.083150 11.159717 5.095717 6 7 0 2.108395 10.875171 5.925232 7 7 0 2.701554 12.489199 4.454507 8 7 0 -0.529408 7.361519 6.476529 9 7 0 3.815052 4.264671 11.912761 10 6 0 3.051165 11.699272 5.502552 11 6 0 1.454787 12.114402 4.224613 12 6 0 -0.144497 10.404045 5.144506 13 6 0 -0.084158 9.167642 4.204674 14 6 0 -1.387677 8.321931 4.372471 15 6 0 -1.376585 7.099670 3.447251 16 6 0 -1.519662 7.874149 5.799958 17 6 0 -2.201435 7.296632 8.061830 18 6 0 -0.888156 7.035744 7.764555 19 6 0 3.016176 4.736843 11.211175 20 6 0 0.111805 6.450764 8.664152 21 6 0 -0.089861 6.417425 10.052381 22 6 0 0.857283 5.853060 10.892008 23 6 0 2.034613 5.316338 10.349438 24 6 0 2.251983 5.351392 8.964673 25 6 0 1.295264 5.915063 8.134227 26 6 0 0.062666 9.644588 2.768707 27 6 0 1.203436 9.323680 2.033160 28 6 0 1.350270 9.800742 0.738558 29 6 0 0.393796 10.599927 0.128328 30 6 0 -0.749705 10.926433 0.851598 31 6 0 -0.894283 10.448276 2.144982 32 1 0 4.024243 11.735278 5.973528 33 1 0 0.793932 12.501120 3.462016 34 1 0 0.850294 7.942224 5.352172 35 1 0 -2.242563 8.956616 4.125289 36 1 0 -2.739567 7.104282 8.979489 37 1 0 -0.985736 6.851923 10.484572 38 1 0 0.697479 5.832605 11.965089 39 1 0 3.164021 4.935106 8.549200 40 1 0 1.454725 5.937359 7.061550 41 1 0 1.972465 8.706354 2.480766 42 1 0 0.542954 10.955968 -0.885311 43 1 0 -1.530242 11.547971 0.425599 44 1 0 -0.974811 11.057167 4.873906 45 1 0 -0.276673 10.078849 6.177615 46 1 0 -0.498264 6.482908 3.650935 47 1 0 -2.273631 6.494588 3.601256 48 1 0 -1.346455 7.412674 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893041 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622069 4.241499 4.795982 0.000000 5 N 5.414160 3.858404 5.491507 2.827676 0.000000 6 N 5.917566 5.159571 6.045932 3.047690 1.349144 7 N 7.604066 5.269175 5.338205 4.416114 2.190412 8 N 2.553796 5.229277 7.394588 2.727141 4.351240 9 N 9.344871 12.619549 13.023940 8.918964 10.073581 10 C 7.198121 5.800836 5.913728 3.990295 2.080796 11 C 6.559125 3.966594 5.036749 3.752884 1.344753 12 C 4.052512 3.005825 5.794344 2.422950 1.442408 13 C 4.016697 2.878525 4.879931 1.405019 2.474859 14 C 2.853970 2.985709 5.900298 2.441639 3.831593 15 C 3.744783 3.803045 5.648888 2.946744 5.025109 16 C 1.735309 4.200129 7.172801 2.922510 4.250358 17 C 1.714952 6.302195 9.520446 4.940420 5.874500 18 C 2.541750 6.310328 8.754659 4.026182 5.293004 19 C 8.184145 11.505254 12.134863 7.886121 9.076824 20 C 3.979980 7.583741 9.424505 4.683725 5.987610 21 C 4.700482 8.667669 10.763190 5.996329 6.959440 22 C 6.075092 9.888170 11.540069 6.874747 7.861845 23 C 6.759628 10.151787 11.112559 6.676679 7.915298 24 C 6.290321 9.249848 9.821576 5.529557 7.076131 25 C 4.973022 7.936075 8.907312 4.400369 6.064976 26 C 5.254786 2.375997 3.627857 2.357634 2.958375 27 C 6.423553 3.626454 2.351176 2.647218 3.572780 28 C 7.602478 4.082178 1.346350 4.033659 4.571980 29 C 7.848389 3.620348 2.355913 4.946493 5.046140 30 C 6.926496 2.346925 3.614113 4.796912 4.628858 31 C 5.593857 1.355670 4.073099 3.684500 3.622600 32 H 7.992777 6.875045 6.525216 4.707905 3.122795 33 H 6.729584 3.346571 4.852712 4.245463 2.133539 34 H 4.077373 4.769265 5.746957 0.978827 3.236086 35 H 2.858917 2.265079 6.244353 3.361191 4.105576 36 H 2.451070 7.214331 10.600178 6.001781 6.792894 37 H 4.426911 8.677578 11.295270 6.500038 7.202578 38 H 6.776693 10.749533 12.580635 7.893547 8.701444 39 H 7.115676 9.692842 9.658457 5.725124 7.416357 40 H 4.911200 7.321471 7.915201 3.567369 5.592458 41 H 6.561698 4.514862 2.593015 2.248477 3.694299 42 H 8.887209 4.508560 2.599714 5.991349 6.008829 43 H 7.368387 2.559783 4.514116 5.766954 5.365684 44 H 4.108992 2.313023 6.127861 3.364892 2.072419 45 H 3.472631 3.844568 6.735677 2.717858 2.046435 46 H 4.221845 4.646651 5.538255 2.603949 5.144007 47 H 3.518528 4.379380 6.626877 3.933199 5.938420 48 H 4.646032 3.475292 4.927529 3.337752 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428057 6.389114 0.000000 9 N 9.080853 11.158328 7.616916 0.000000 10 C 1.321595 1.358164 5.708347 9.846197 0.000000 11 C 2.203407 1.322025 5.621215 11.238183 2.086595 12 C 2.430436 3.594993 3.343561 9.958876 3.466708 13 C 3.268527 4.342274 2.936265 9.932651 4.233660 14 C 4.599198 5.839063 2.466998 10.019267 5.690942 15 C 5.704375 6.833213 3.156390 10.327399 6.707128 16 C 4.710056 6.397467 1.304278 8.879970 5.967618 17 C 5.995467 8.000926 2.305009 7.760191 7.315937 18 C 5.206115 7.320014 1.376169 6.856138 6.510253 19 C 8.151339 10.288371 6.471241 1.163345 9.003612 20 C 5.573458 7.803243 2.454857 5.389480 6.795762 21 C 6.460432 8.717489 3.724410 4.831533 7.646234 22 C 7.173266 9.427677 4.867732 3.509033 8.248488 23 C 7.104904 9.308327 5.075076 2.592286 8.078832 24 C 6.306421 8.455293 4.238821 3.509326 7.274651 25 C 5.490311 7.664023 2.858256 4.832229 6.592873 26 C 3.957650 4.230539 4.394416 11.253338 4.541669 27 C 4.286526 4.257674 5.157164 11.402658 4.592844 28 C 5.350770 4.781427 6.512089 12.711650 5.403063 29 C 6.051422 5.254609 7.186045 13.809899 6.095280 30 C 5.823498 5.228229 6.663107 13.695452 6.056010 31 C 4.846505 4.735960 5.331369 12.482961 5.329617 32 H 2.100616 2.150657 6.333917 9.546110 1.081664 33 H 3.230938 2.150396 6.103607 12.181188 3.146720 34 H 3.242437 4.990786 1.872158 8.084276 4.356817 35 H 5.084436 6.085378 3.317765 10.924915 6.119033 36 H 6.859361 8.892614 3.348998 7.722078 8.169186 37 H 6.822591 9.040833 4.065998 5.637478 8.038276 38 H 7.993624 10.234031 5.828132 3.490045 9.040022 39 H 6.579052 8.604923 4.881072 3.490969 7.419484 40 H 5.108864 7.160856 2.511426 5.648299 6.178894 41 H 4.072665 4.328642 4.902455 10.587077 4.387749 42 H 6.988608 5.960202 8.262367 14.807792 6.902783 43 H 6.628598 5.918286 7.425753 14.614155 6.840148 44 H 3.262602 3.967653 4.052727 10.891569 4.125042 45 H 2.527128 4.201038 2.745379 9.134483 3.762444 46 H 5.590982 6.852743 2.959207 9.580346 6.575513 47 H 6.617593 7.836828 3.472907 10.541618 7.684862 48 H 6.029069 6.810069 4.157573 11.271071 6.880235 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324477 1.554225 0.000000 14 C 4.741762 2.544942 1.562864 0.000000 15 C 5.811067 3.913772 2.553540 1.532997 0.000000 16 C 5.413761 2.953145 2.505739 1.501882 2.481033 17 C 7.162619 4.732629 4.781338 3.914692 4.691857 18 C 6.619165 4.331643 4.226601 3.661971 4.345315 19 C 10.279999 8.883215 8.850712 8.889019 9.228099 20 C 7.320513 5.299248 5.225588 4.916120 5.463739 21 C 8.294840 6.323239 6.462151 6.129669 6.763790 22 C 9.166001 7.399243 7.522845 7.323901 7.872014 23 C 9.168607 7.597670 7.555121 7.514639 7.902957 24 C 8.297108 6.772451 6.532909 6.569592 6.831173 25 C 7.330917 5.582320 5.284266 5.209798 5.523570 26 C 3.187107 2.502821 1.520209 2.534753 3.001412 27 C 3.557214 3.558734 2.529371 3.631768 3.688140 28 C 4.185275 4.691554 3.804256 4.784199 4.697717 29 C 4.494317 5.048779 4.347008 5.135724 5.138219 30 C 4.200987 4.366718 3.844401 4.425719 4.666317 31 C 3.552320 3.092132 2.557080 3.118732 3.625146 32 H 3.131220 4.453971 5.157572 6.595695 7.552475 33 H 1.080664 2.847657 3.526281 4.801455 5.821257 34 H 4.363929 2.663324 1.921354 2.472348 3.049198 35 H 4.863320 2.745129 2.170149 1.093048 2.158218 36 H 8.081013 5.685940 5.840164 4.953271 5.697667 37 H 8.534456 6.468505 6.753704 6.299227 7.052520 38 H 9.997473 8.253928 8.482774 8.257873 8.857808 39 H 8.553703 7.242066 6.880402 7.045112 7.164658 40 H 6.797358 5.117016 4.578715 4.582202 4.736078 41 H 3.863132 3.802525 2.722930 3.875162 3.838184 42 H 5.318339 6.093924 5.431328 6.189488 6.109563 43 H 4.864540 5.049450 4.694522 5.099555 5.379719 44 H 2.728054 1.090511 2.193499 2.811301 4.225939 45 H 3.309932 1.091117 2.181709 2.753114 4.188103 46 H 5.988092 4.210845 2.772347 2.166489 1.092396 47 H 6.772887 4.711548 3.507581 2.172296 1.092947 48 H 5.768981 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716935 3.032168 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760436 2.481916 3.717169 1.402986 26 C 3.850545 6.217411 5.715647 10.202178 6.705162 27 C 4.868795 7.214356 6.516003 10.419264 7.308581 28 C 6.129114 8.515603 7.875303 11.751342 8.693169 29 C 6.577125 8.977051 8.524011 12.809455 9.495018 30 C 5.864771 8.201855 7.933827 12.641746 9.044878 31 C 4.513987 6.830124 6.574573 11.406490 7.713099 32 H 6.758204 7.926011 7.030296 8.799275 7.104415 33 H 5.676932 7.564206 7.156228 11.192490 8.008391 34 H 2.412849 4.131838 3.108618 7.020928 3.706620 35 H 2.121046 4.272423 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942252 37 H 4.824482 2.746883 2.727968 4.584410 2.163205 38 H 6.862394 5.077647 4.648254 2.673095 3.409006 39 H 6.175208 5.882385 4.631251 2.673440 3.409759 40 H 3.766928 4.026871 2.681372 4.593339 2.152986 41 H 4.889228 7.110347 6.236386 9.647093 6.839883 42 H 7.644921 10.048569 9.603979 13.824591 10.567639 43 H 6.510055 8.765638 8.639025 13.542158 9.826067 44 H 3.359470 5.080265 4.953302 9.799768 6.063469 45 H 2.558974 3.872429 3.486083 8.044664 4.415516 46 H 2.756285 4.797805 4.168874 8.518055 5.050303 47 H 2.702953 4.532683 4.421024 9.433059 5.596887 48 H 3.435156 5.726850 5.396925 10.189370 6.502846 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968045 8.999728 8.949290 7.849498 6.649621 27 C 8.627099 9.520725 9.268771 8.057567 6.989286 28 C 10.013396 10.905034 10.627663 9.395678 8.354487 29 C 10.780263 11.773036 11.622379 10.444183 9.319604 30 C 10.267471 11.363598 11.376931 10.291414 9.073722 31 C 8.911891 10.034663 10.110802 9.076640 7.824014 32 H 7.863997 8.295877 8.019352 7.269240 6.781656 33 H 9.012510 9.970230 10.029804 9.139133 8.090553 34 H 5.029997 5.920679 5.768064 4.661256 3.470910 35 H 6.797943 8.064092 8.383668 7.524508 6.151329 36 H 2.940035 4.261526 5.278853 5.290408 4.290521 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395901 2.144960 1.084694 41 H 8.174456 8.951754 8.568085 7.305816 6.341257 42 H 11.858833 12.839147 12.658991 11.460987 10.359960 43 H 11.003278 12.152284 12.248430 11.207971 9.956711 44 H 7.009061 8.164364 8.484999 7.726736 6.498013 45 H 5.334298 6.431846 6.740004 6.042404 4.861731 46 H 6.414794 7.393737 7.255776 6.089334 4.862006 47 H 6.811154 7.960480 8.092416 7.110156 5.798335 48 H 7.818128 8.910505 8.888996 7.764533 6.488364 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445074 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507808 5.412879 6.188495 6.973917 7.048331 33 H 3.029060 3.507912 3.875406 3.858512 3.417124 34 H 3.192599 3.612335 4.998950 5.878802 5.632110 35 H 2.761829 4.048042 5.009086 5.062268 4.101934 36 H 7.271828 8.290023 9.587002 10.019010 9.199512 37 H 8.272406 9.073501 10.446877 11.099659 10.461909 38 H 9.975351 10.539772 11.925068 12.764344 12.310609 39 H 8.075377 8.097052 9.379245 10.520239 10.510296 40 H 5.840365 6.067538 7.410592 8.422273 8.265221 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907719 4.960108 4.030723 45 H 3.453170 4.465144 5.683980 6.108594 5.413743 46 H 3.330043 3.685507 4.786130 5.491300 5.257797 47 H 4.009230 4.748966 5.679644 6.002517 5.433620 48 H 2.665098 3.207603 3.966957 4.283590 3.886032 31 32 33 34 35 31 C 0.000000 32 H 6.364435 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428308 4.984706 4.935524 0.000000 35 H 2.822149 7.099986 4.714207 3.478505 0.000000 36 H 7.829295 8.731039 8.488462 5.171719 5.219331 37 H 9.082449 8.324456 9.186781 5.558894 6.815411 38 H 10.966887 9.044761 10.806509 6.942947 8.936764 39 H 9.374374 7.322323 9.420262 4.961560 8.060687 40 H 7.073814 6.434445 7.515068 2.703108 5.604237 41 H 3.371245 5.058020 4.092926 3.176182 4.531396 42 H 3.392061 7.731130 4.620578 6.934212 6.071460 43 H 2.137768 7.852827 3.940826 6.552823 4.572771 44 H 2.797188 5.163287 2.684564 3.641788 2.565140 45 H 4.096345 4.613381 3.793161 2.552759 3.055515 46 H 4.260149 7.309918 6.158274 2.615801 3.063792 47 H 4.433394 8.529697 6.745944 3.862676 2.517371 48 H 3.079700 7.765108 5.621448 3.717443 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726970 2.462550 0.000000 39 H 6.304191 4.963904 4.307857 0.000000 40 H 4.757340 4.302251 4.962770 2.477762 0.000000 41 H 8.185553 8.732169 9.991817 7.243480 5.377636 42 H 11.087142 12.184183 13.834937 11.494815 9.443006 43 H 9.714828 11.114509 13.068588 11.478632 9.188299 44 H 5.966195 7.011688 8.965348 8.253324 6.074608 45 H 4.771205 5.428232 7.243922 6.627283 4.575043 46 H 5.814038 6.860933 8.424835 6.308804 3.967881 47 H 5.432699 7.011876 8.900529 7.515463 5.117106 48 H 6.732083 8.111671 9.907497 8.018172 5.634709 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956714 4.509638 0.000000 45 H 4.539720 7.164220 6.067573 1.773178 0.000000 46 H 3.523848 6.455225 6.092835 4.758845 4.400455 47 H 4.916985 6.925774 6.014492 4.911589 4.844832 48 H 3.563047 5.188484 4.586295 4.420286 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327116 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716492713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172433856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000023 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2598. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000175 -0.000003044 -0.000001829 2 9 -0.000000306 -0.000001638 -0.000000961 3 9 0.000002314 0.000002618 0.000001172 4 8 0.000000702 0.000000728 0.000000114 5 7 -0.000002139 0.000001087 0.000000498 6 7 -0.000001793 0.000001383 0.000001540 7 7 -0.000002963 0.000001993 0.000001672 8 7 0.000000223 -0.000000791 -0.000000678 9 7 0.000000018 0.000002012 0.000001118 10 6 -0.000002715 0.000002190 0.000002171 11 6 -0.000002529 0.000001286 0.000001378 12 6 -0.000001567 -0.000000757 -0.000000187 13 6 0.000000240 -0.000000035 -0.000000241 14 6 0.000000775 -0.000001342 -0.000000867 15 6 0.000002299 -0.000000941 -0.000000955 16 6 0.000000371 -0.000001793 -0.000001223 17 6 -0.000000502 -0.000002428 -0.000001752 18 6 0.000000106 -0.000001527 -0.000000682 19 6 0.000000351 0.000001254 0.000001076 20 6 0.000000044 -0.000000656 -0.000000323 21 6 -0.000000763 -0.000001003 -0.000000789 22 6 -0.000000443 -0.000000473 -0.000000191 23 6 -0.000000188 0.000000792 0.000000500 24 6 0.000000733 0.000001092 0.000000463 25 6 0.000000764 0.000000378 0.000000128 26 6 0.000000392 0.000000201 0.000000064 27 6 0.000001420 0.000001255 0.000000421 28 6 0.000001060 0.000001632 0.000001112 29 6 0.000001262 0.000000896 0.000000217 30 6 0.000000621 -0.000000248 -0.000000266 31 6 -0.000000206 -0.000000491 -0.000000207 32 1 -0.000002975 0.000003085 0.000002463 33 1 -0.000002243 0.000000724 0.000000958 34 1 0.000000623 0.000000272 0.000000471 35 1 0.000000318 -0.000001913 -0.000001355 36 1 -0.000000597 -0.000003165 -0.000001844 37 1 -0.000001292 -0.000001865 -0.000000964 38 1 -0.000001224 -0.000000679 -0.000000208 39 1 0.000001370 0.000001884 0.000000993 40 1 0.000001302 0.000000685 0.000000185 41 1 0.000001421 0.000001869 0.000000906 42 1 0.000001338 0.000001158 0.000000537 43 1 0.000000120 -0.000000804 -0.000000535 44 1 -0.000001894 -0.000000971 -0.000000465 45 1 -0.000001704 -0.000000522 0.000000012 46 1 0.000002718 -0.000000440 -0.000000778 47 1 0.000002708 -0.000001990 -0.000001758 48 1 0.000002603 -0.000000960 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 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 0.000000494 RMS 0.000000090 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= 1.59D-11 DEPred=-1.97D-11 R=-8.07D-01 Trust test=-8.07D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00301 0.00331 0.00467 0.00676 Eigenvalues --- 0.00877 0.00965 0.01487 0.01582 0.01654 Eigenvalues --- 0.01808 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02268 0.02289 0.02432 Eigenvalues --- 0.02489 0.02585 0.02908 0.03364 0.04685 Eigenvalues --- 0.04801 0.04906 0.05267 0.05449 0.05549 Eigenvalues --- 0.05635 0.06046 0.06400 0.06707 0.07250 Eigenvalues --- 0.07282 0.08479 0.08510 0.09348 0.12659 Eigenvalues --- 0.14798 0.15702 0.15724 0.15904 0.15980 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16018 0.16095 0.16142 0.16891 0.18507 Eigenvalues --- 0.19303 0.20561 0.21272 0.22011 0.22150 Eigenvalues --- 0.22663 0.22956 0.23388 0.23700 0.23960 Eigenvalues --- 0.24232 0.24728 0.24948 0.24983 0.25002 Eigenvalues --- 0.25198 0.25491 0.25838 0.26097 0.26865 Eigenvalues --- 0.27907 0.29579 0.29653 0.30176 0.30551 Eigenvalues --- 0.31827 0.33556 0.34388 0.34471 0.34587 Eigenvalues --- 0.34611 0.34795 0.34899 0.34980 0.35293 Eigenvalues --- 0.35360 0.35389 0.35415 0.35431 0.35452 Eigenvalues --- 0.35668 0.35916 0.35997 0.36590 0.37214 Eigenvalues --- 0.40753 0.41407 0.42200 0.42302 0.42675 Eigenvalues --- 0.42913 0.43743 0.45376 0.46264 0.46479 Eigenvalues --- 0.46828 0.46984 0.47139 0.47287 0.47696 Eigenvalues --- 0.47960 0.48263 0.49521 0.51340 0.52247 Eigenvalues --- 0.52688 0.54192 0.54884 0.56032 0.59480 Eigenvalues --- 0.63861 0.67525 1.25750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.20654857D-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= 2.40247930D-03 Quartic linear search produced a step of -0.65462. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 -0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 -0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 -0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 -0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 -0.00000 0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 -0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 -0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 0.00000 2.95339 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 0.00000 2.70031 R33 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 -0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 0.00000 2.64970 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 -0.00000 0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 -0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 -0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 -0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 -0.00000 0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 -0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 -0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 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 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.953129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706138 2 9 0 -2.014574 10.796682 2.824240 3 9 0 2.463401 9.476728 0.053997 4 8 0 1.049183 8.394202 4.507037 5 7 0 1.083141 11.159725 5.095712 6 7 0 2.108404 10.875175 5.925205 7 7 0 2.701522 12.489229 4.454492 8 7 0 -0.529408 7.361511 6.476529 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051158 11.699290 5.502519 11 6 0 1.454754 12.114426 4.224615 12 6 0 -0.144499 10.404040 5.144508 13 6 0 -0.084155 9.167637 4.204677 14 6 0 -1.387674 8.321925 4.372471 15 6 0 -1.376578 7.099663 3.447252 16 6 0 -1.519661 7.874145 5.799959 17 6 0 -2.201432 7.296642 8.061835 18 6 0 -0.888155 7.035744 7.764557 19 6 0 3.016170 4.736826 11.211174 20 6 0 0.111804 6.450760 8.664154 21 6 0 -0.089849 6.417447 10.052385 22 6 0 0.857293 5.853078 10.892011 23 6 0 2.034608 5.316326 10.349438 24 6 0 2.251965 5.351354 8.964670 25 6 0 1.295248 5.915030 8.134225 26 6 0 0.062672 9.644584 2.768711 27 6 0 1.203447 9.323685 2.033168 28 6 0 1.350284 9.800752 0.738568 29 6 0 0.393810 10.599933 0.128336 30 6 0 -0.749696 10.926431 0.851601 31 6 0 -0.894279 10.448270 2.144983 32 1 0 4.024244 11.735298 5.973478 33 1 0 0.793882 12.501150 3.462036 34 1 0 0.850297 7.942218 5.352175 35 1 0 -2.242560 8.956609 4.125287 36 1 0 -2.739561 7.104298 8.979497 37 1 0 -0.985711 6.851969 10.484578 38 1 0 0.697500 5.832643 11.965094 39 1 0 3.163990 4.935044 8.549194 40 1 0 1.454698 5.937307 7.061546 41 1 0 1.972477 8.706362 2.480776 42 1 0 0.542971 10.955978 -0.885302 43 1 0 -1.530234 11.547967 0.425600 44 1 0 -0.974819 11.057156 4.873908 45 1 0 -0.276669 10.078846 6.177618 46 1 0 -0.498258 6.482902 3.650939 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346446 7.412668 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622067 4.241500 4.795982 0.000000 5 N 5.414153 3.858396 5.491492 2.827686 0.000000 6 N 5.917571 5.159562 6.045888 3.047684 1.349144 7 N 7.604058 5.269156 5.338185 4.416134 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351252 9 N 9.344871 12.619550 13.023936 8.918962 10.073602 10 C 7.198123 5.800820 5.913682 3.990300 2.080796 11 C 6.559110 3.966578 5.036753 3.752908 1.344753 12 C 4.052501 3.005826 5.794338 2.422952 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900303 2.441640 3.831594 15 C 3.744790 3.803042 5.648899 2.946742 5.025111 16 C 1.735309 4.200126 7.172806 2.922510 4.250362 17 C 1.714951 6.302189 9.520447 4.940417 5.874497 18 C 2.541750 6.310325 8.754661 4.026180 5.293011 19 C 8.184145 11.505255 12.134860 7.886120 9.076844 20 C 3.979980 7.583739 9.424505 4.683723 5.987622 21 C 4.700482 8.667660 10.763181 5.996319 6.959433 22 C 6.075093 9.888163 11.540060 6.874738 7.861844 23 C 6.759628 10.151787 11.112557 6.676678 7.915317 24 C 6.290320 9.249855 9.821584 5.529566 7.076168 25 C 4.973020 7.936081 8.907321 4.400379 6.065013 26 C 5.254784 2.375997 3.627857 2.357634 2.958368 27 C 6.423554 3.626454 2.351176 2.647218 3.572771 28 C 7.602479 4.082177 1.346350 4.033658 4.571966 29 C 7.848390 3.620348 2.355913 4.946493 5.046124 30 C 6.926494 2.346925 3.614112 4.796912 4.628844 31 C 5.593853 1.355670 4.073099 3.684500 3.622590 32 H 7.992785 6.875029 6.525154 4.707905 3.122795 33 H 6.729560 3.346554 4.852747 4.245496 2.133539 34 H 4.077373 4.769266 5.746957 0.978828 3.236100 35 H 2.858917 2.265076 6.244358 3.361191 4.105573 36 H 2.451071 7.214325 10.600179 6.001778 6.792888 37 H 4.426912 8.677563 11.295254 6.500021 7.202554 38 H 6.776695 10.749522 12.580620 7.893534 8.701433 39 H 7.115674 9.692854 9.658473 5.725139 7.416409 40 H 4.911197 7.321484 7.915221 3.567393 5.592513 41 H 6.561700 4.514862 2.593015 2.248477 3.694293 42 H 8.887210 4.508560 2.599714 5.991349 6.008812 43 H 7.368383 2.559783 4.514116 5.766954 5.365670 44 H 4.108972 2.313023 6.127859 3.364892 2.072418 45 H 3.472624 3.844573 6.735671 2.717858 2.046437 46 H 4.221851 4.646648 5.538268 2.603947 5.144012 47 H 3.518539 4.379376 6.626889 3.933199 5.938421 48 H 4.646038 3.475288 4.927542 3.337749 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428075 6.389134 0.000000 9 N 9.080884 11.158375 7.616915 0.000000 10 C 1.321595 1.358164 5.708369 9.846245 0.000000 11 C 2.203407 1.322025 5.621229 11.238215 2.086595 12 C 2.430438 3.594993 3.343563 9.958880 3.466709 13 C 3.268519 4.342278 2.936266 9.932651 4.233656 14 C 4.599198 5.839065 2.466997 10.019265 5.690943 15 C 5.704370 6.833217 3.156387 10.327392 6.707126 16 C 4.710066 6.397474 1.304278 8.879969 5.967628 17 C 5.995479 8.000927 2.305009 7.760191 7.315949 18 C 5.206133 7.320028 1.376169 6.856137 6.510274 19 C 8.151370 10.288416 6.471241 1.163345 9.003658 20 C 5.573482 7.803268 2.454857 5.389480 6.795793 21 C 6.460439 8.717493 3.724408 4.831533 7.646245 22 C 7.173277 9.427690 4.867730 3.509034 8.248507 23 C 7.104934 9.308367 5.075075 2.592286 8.078875 24 C 6.306469 8.455357 4.238822 3.509326 7.274715 25 C 5.490359 7.664081 2.858257 4.832229 6.592933 26 C 3.957629 4.230531 4.394417 11.253337 4.541649 27 C 4.286492 4.257665 5.157166 11.402656 4.592813 28 C 5.350731 4.781406 6.512091 12.711647 5.403022 29 C 6.051387 5.254580 7.186047 13.809897 6.095239 30 C 5.823471 5.228200 6.663107 13.695451 6.055976 31 C 4.846486 4.735940 5.331369 12.482960 5.329594 32 H 2.100616 2.150656 6.333942 9.546171 1.081664 33 H 3.230938 2.150396 6.103618 12.181217 3.146720 34 H 3.242443 4.990810 1.872159 8.084273 4.356832 35 H 5.084436 6.085370 3.317765 10.924914 6.119029 36 H 6.859372 8.892612 3.348997 7.722077 8.169196 37 H 6.822582 9.040815 4.065994 5.637479 8.038268 38 H 7.993625 10.234030 5.828129 3.490046 9.040029 39 H 6.579114 8.605008 4.881074 3.490968 7.419567 40 H 5.108928 7.160934 2.511430 5.648299 6.178972 41 H 4.072630 4.328643 4.902458 10.587074 4.387722 42 H 6.988570 5.960168 8.262369 14.807790 6.902736 43 H 6.628574 5.918253 7.425753 14.614154 6.840114 44 H 3.262606 3.967648 4.052724 10.891571 4.125043 45 H 2.527138 4.201039 2.745384 9.134485 3.762450 46 H 5.590977 6.852755 2.959203 9.580337 6.575515 47 H 6.617592 7.836830 3.472904 10.541611 7.684863 48 H 6.029058 6.810067 4.157570 11.271063 6.880225 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324486 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953143 2.505739 1.501882 2.481033 17 C 7.162611 4.732620 4.781334 3.914692 4.691861 18 C 6.619171 4.331640 4.226599 3.661970 4.345315 19 C 10.280029 8.883219 8.850712 8.889017 9.228094 20 C 7.320528 5.299247 5.225587 4.916119 5.463736 21 C 8.294834 6.323224 6.462141 6.129666 6.763791 22 C 9.166003 7.399232 7.522837 7.323898 7.872013 23 C 9.168634 7.597673 7.555121 7.514637 7.902952 24 C 8.297156 6.772467 6.532917 6.569593 6.831164 25 C 7.330962 5.582338 5.284275 5.209799 5.523561 26 C 3.187110 2.502819 1.520209 2.534754 3.001413 27 C 3.557223 3.558730 2.529371 3.631772 3.688148 28 C 4.185275 4.691549 3.804255 4.784203 4.697725 29 C 4.494308 5.048775 4.347008 5.135727 5.138226 30 C 4.200972 4.366716 3.844401 4.425720 4.666320 31 C 3.552310 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157566 6.595695 7.552471 33 H 1.080664 2.847656 3.526297 4.801459 5.821270 34 H 4.363953 2.663327 1.921355 2.472349 3.049197 35 H 4.863313 2.745128 2.170149 1.093048 2.158217 36 H 8.081001 5.685929 5.840159 4.953271 5.697673 37 H 8.534428 6.468477 6.753687 6.299222 7.052524 38 H 9.997462 8.253910 8.482762 8.257869 8.857808 39 H 8.553771 7.242093 6.880416 7.045114 7.164646 40 H 6.797424 5.117047 4.578734 4.582205 4.736065 41 H 3.863149 3.802521 2.722929 3.875167 3.838193 42 H 5.318327 6.093919 5.431328 6.189491 6.109570 43 H 4.864520 5.049448 4.694522 5.099555 5.379721 44 H 2.728045 1.090511 2.193498 2.811294 4.225932 45 H 3.309930 1.091117 2.181710 2.753117 4.188105 46 H 5.988107 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202177 6.705160 27 C 4.868798 7.214355 6.516003 10.419262 7.308580 28 C 6.129117 8.515603 7.875303 11.751339 8.693168 29 C 6.577127 8.977050 8.524011 12.809453 9.495017 30 C 5.864772 8.201852 7.933825 12.641745 9.044877 31 C 4.513986 6.830120 6.574571 11.406490 7.713097 32 H 6.758217 7.926030 7.030323 8.799334 7.104454 33 H 5.676931 7.564189 7.156229 11.192517 8.008401 34 H 2.412850 4.131837 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631251 2.673439 3.409758 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236387 9.647090 6.839883 42 H 7.644923 10.048569 9.603979 13.824589 10.567638 43 H 6.510055 8.765635 8.639023 13.542158 9.826066 44 H 3.359461 5.080248 4.953293 9.799770 6.063463 45 H 2.558977 3.872421 3.486081 8.044666 4.415516 46 H 2.756285 4.797810 4.168874 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968035 8.999720 8.949289 7.849505 6.649629 27 C 8.627089 9.520716 9.268770 8.057574 6.989295 28 C 10.013387 10.905025 10.627661 9.395685 8.354496 29 C 10.780254 11.773027 11.622377 10.444191 9.319613 30 C 10.267462 11.363590 11.376930 10.291421 9.073729 31 C 8.911882 10.034655 10.110801 9.076647 7.824022 32 H 7.864018 8.295907 8.019407 7.269315 6.781724 33 H 9.012498 9.970227 10.029826 9.139177 8.090593 34 H 5.029988 5.920671 5.768062 4.661262 3.470919 35 H 6.797941 8.064090 8.383668 7.524509 6.151331 36 H 2.940039 4.261528 5.278851 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174447 8.951745 8.568083 7.305824 6.341267 42 H 11.858824 12.839139 12.658990 11.460995 10.359968 43 H 11.003269 12.152276 12.248429 11.207977 9.956718 44 H 7.009043 8.164351 8.484998 7.726748 6.498025 45 H 5.334282 6.431834 6.740006 6.042419 4.861749 46 H 6.414794 7.393735 7.255769 6.089323 4.861995 47 H 6.811160 7.960484 8.092412 7.110144 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507783 5.412838 6.188442 6.973866 7.048291 33 H 3.029082 3.507947 3.875437 3.858529 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101934 36 H 7.271825 8.290022 9.587002 10.019009 9.199509 37 H 8.272389 9.073485 10.446861 11.099643 10.461893 38 H 9.975338 10.539758 11.925053 12.764330 12.310597 39 H 8.075391 8.097067 9.379260 10.520253 10.510310 40 H 5.840383 6.067558 7.410610 8.422290 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030723 45 H 3.453170 4.465140 5.683975 6.108591 5.413743 46 H 3.330045 3.685515 4.786140 5.491308 5.257801 47 H 4.009231 4.748974 5.679653 6.002524 5.433623 48 H 2.665099 3.207610 3.966967 4.283598 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364408 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984719 4.935552 0.000000 35 H 2.822148 7.099983 4.714198 3.478507 0.000000 36 H 7.829291 8.731058 8.488440 5.171717 5.219331 37 H 9.082433 8.324457 9.186746 5.558879 6.815406 38 H 10.966875 9.044779 10.806492 6.942935 8.936761 39 H 9.374387 7.322418 9.420327 4.961573 8.060690 40 H 7.073830 6.434529 7.515130 2.703131 5.604241 41 H 3.371245 5.057981 4.092967 3.176183 4.531399 42 H 3.392061 7.731072 4.620591 6.934213 6.071462 43 H 2.137768 7.852788 3.940815 6.552824 4.572770 44 H 2.797188 5.163290 2.684550 3.641789 2.565131 45 H 4.096347 4.613390 3.793155 2.552761 3.055520 46 H 4.260150 7.309916 6.158297 2.615798 3.063792 47 H 4.433394 8.529696 6.745952 3.862675 2.517371 48 H 3.079700 7.765094 5.621462 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732153 9.991802 7.243496 5.377659 42 H 11.087141 12.184167 13.834923 11.494829 9.443023 43 H 9.714825 11.114493 13.068575 11.478644 9.188313 44 H 5.966176 7.011657 8.965327 8.253346 6.074632 45 H 4.771195 5.428203 7.243903 6.627308 4.575074 46 H 5.814043 6.860936 8.424835 6.308790 3.967864 47 H 5.432710 7.011889 8.900536 7.515445 5.117084 48 H 6.732088 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539715 7.164217 6.067574 1.773178 0.000000 46 H 3.523859 6.455234 6.092837 4.758840 4.400456 47 H 4.916994 6.925782 6.014493 4.911582 4.844836 48 H 3.563055 5.188493 4.586297 4.420281 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717065530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173006406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000005 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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 3.11D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000236 -0.000003016 -0.000001894 2 9 -0.000000490 -0.000001587 -0.000000922 3 9 0.000002124 0.000002638 0.000001289 4 8 0.000000598 0.000000758 0.000000377 5 7 -0.000001952 0.000000546 0.000000918 6 7 -0.000002380 0.000001560 0.000001218 7 7 -0.000002648 0.000002196 0.000001870 8 7 0.000000398 -0.000000872 -0.000000647 9 7 0.000000101 0.000001972 0.000001207 10 6 -0.000002747 0.000002249 0.000002011 11 6 -0.000002509 0.000001089 0.000001215 12 6 -0.000001356 -0.000000300 0.000000038 13 6 0.000000145 -0.000000142 -0.000000149 14 6 0.000000750 -0.000001301 -0.000000963 15 6 0.000002298 -0.000001138 -0.000001147 16 6 0.000000420 -0.000001646 -0.000001074 17 6 -0.000000382 -0.000002553 -0.000001539 18 6 0.000000039 -0.000001385 -0.000000960 19 6 0.000000172 0.000001339 0.000000927 20 6 0.000000027 -0.000000686 -0.000000422 21 6 -0.000000723 -0.000001067 -0.000000556 22 6 -0.000000701 -0.000000388 -0.000000118 23 6 0.000000066 0.000000696 0.000000409 24 6 0.000000798 0.000001095 0.000000511 25 6 0.000000775 0.000000408 0.000000098 26 6 0.000000489 0.000000192 0.000000014 27 6 0.000001138 0.000001270 0.000000621 28 6 0.000001499 0.000001572 0.000000751 29 6 0.000001103 0.000000891 0.000000338 30 6 0.000000433 -0.000000202 -0.000000193 31 6 0.000000191 -0.000000558 -0.000000357 32 1 -0.000002993 0.000003063 0.000002488 33 1 -0.000002309 0.000000718 0.000000814 34 1 0.000000557 0.000000454 0.000000185 35 1 0.000000361 -0.000001983 -0.000001327 36 1 -0.000000700 -0.000003154 -0.000001875 37 1 -0.000001301 -0.000001904 -0.000000977 38 1 -0.000001239 -0.000000704 -0.000000207 39 1 0.000001383 0.000001926 0.000000977 40 1 0.000001325 0.000000708 0.000000216 41 1 0.000001459 0.000001849 0.000000907 42 1 0.000001373 0.000001158 0.000000479 43 1 0.000000161 -0.000000802 -0.000000545 44 1 -0.000001830 -0.000001028 -0.000000313 45 1 -0.000001712 -0.000000620 -0.000000119 46 1 0.000002705 -0.000000427 -0.000000768 47 1 0.000002725 -0.000001929 -0.000001726 48 1 0.000002596 -0.000000956 -0.000001078 ------------------------------------------------------------------- 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 0.000000160 RMS 0.000000023 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= -2.64D-11 DEPred=-2.95D-11 R= 8.93D-01 Trust test= 8.93D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00199 0.00277 0.00318 0.00439 0.00761 Eigenvalues --- 0.00865 0.00961 0.01480 0.01576 0.01655 Eigenvalues --- 0.01809 0.01904 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02236 0.02241 0.02262 0.02291 0.02434 Eigenvalues --- 0.02486 0.02564 0.02926 0.03362 0.04682 Eigenvalues --- 0.04804 0.04882 0.05273 0.05473 0.05558 Eigenvalues --- 0.05636 0.06053 0.06370 0.06743 0.07254 Eigenvalues --- 0.07336 0.08473 0.08509 0.09367 0.12720 Eigenvalues --- 0.15205 0.15730 0.15802 0.15918 0.15981 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16018 Eigenvalues --- 0.16019 0.16103 0.16155 0.16988 0.18520 Eigenvalues --- 0.19428 0.20583 0.21293 0.22017 0.22174 Eigenvalues --- 0.22637 0.22959 0.23406 0.23692 0.23976 Eigenvalues --- 0.24229 0.24730 0.24944 0.24978 0.25014 Eigenvalues --- 0.25213 0.25471 0.25830 0.26116 0.27005 Eigenvalues --- 0.27953 0.29600 0.29658 0.30184 0.30572 Eigenvalues --- 0.31944 0.33554 0.34396 0.34473 0.34592 Eigenvalues --- 0.34615 0.34795 0.34907 0.34987 0.35294 Eigenvalues --- 0.35361 0.35391 0.35415 0.35431 0.35454 Eigenvalues --- 0.35669 0.35915 0.36007 0.36580 0.37227 Eigenvalues --- 0.40869 0.41393 0.42294 0.42342 0.42688 Eigenvalues --- 0.42986 0.43815 0.45376 0.46344 0.46518 Eigenvalues --- 0.46840 0.47028 0.47141 0.47359 0.47701 Eigenvalues --- 0.47982 0.48328 0.49506 0.51764 0.52406 Eigenvalues --- 0.52729 0.54216 0.54784 0.56058 0.59566 Eigenvalues --- 0.64233 0.67673 1.25827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.66283401D-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= 1.98741132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.963486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995484 7.984116 6.706134 2 9 0 -2.014576 10.796689 2.824241 3 9 0 2.463385 9.476717 0.053985 4 8 0 1.049179 8.394205 4.507033 5 7 0 1.083148 11.159715 5.095720 6 7 0 2.108393 10.875167 5.925235 7 7 0 2.701555 12.489195 4.454512 8 7 0 -0.529409 7.361518 6.476528 9 7 0 3.815056 4.264675 11.912759 10 6 0 3.051163 11.699266 5.502555 11 6 0 1.454787 12.114402 4.224618 12 6 0 -0.144500 10.404043 5.144505 13 6 0 -0.084159 9.167641 4.204673 14 6 0 -1.387678 8.321930 4.372470 15 6 0 -1.376586 7.099669 3.447249 16 6 0 -1.519663 7.874147 5.799957 17 6 0 -2.201435 7.296633 8.061830 18 6 0 -0.888156 7.035744 7.764554 19 6 0 3.016179 4.736846 11.211174 20 6 0 0.111806 6.450764 8.664151 21 6 0 -0.089857 6.417432 10.052381 22 6 0 0.857287 5.853068 10.892007 23 6 0 2.034615 5.316340 10.349437 24 6 0 2.251981 5.351388 8.964671 25 6 0 1.295262 5.915058 8.134226 26 6 0 0.062666 9.644586 2.768707 27 6 0 1.203437 9.323681 2.033161 28 6 0 1.350272 9.800746 0.738560 29 6 0 0.393798 10.599930 0.128329 30 6 0 -0.749704 10.926433 0.851598 31 6 0 -0.894284 10.448274 2.144981 32 1 0 4.024242 11.735270 5.973532 33 1 0 0.793933 12.501123 3.462022 34 1 0 0.850294 7.942223 5.352172 35 1 0 -2.242564 8.956615 4.125288 36 1 0 -2.739565 7.104283 8.979490 37 1 0 -0.985730 6.851935 10.484573 38 1 0 0.697486 5.832618 11.965089 39 1 0 3.164016 4.935097 8.549197 40 1 0 1.454719 5.937349 7.061548 41 1 0 1.972467 8.706356 2.480767 42 1 0 0.542957 10.955972 -0.885309 43 1 0 -1.530242 11.547971 0.425598 44 1 0 -0.974812 11.057167 4.873901 45 1 0 -0.276680 10.078849 6.177613 46 1 0 -0.498265 6.482907 3.650934 47 1 0 -2.273633 6.494587 3.601254 48 1 0 -1.346457 7.412674 2.400349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893040 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622069 4.241499 4.795983 0.000000 5 N 5.414158 3.858406 5.491505 2.827677 0.000000 6 N 5.917562 5.159573 6.045929 3.047688 1.349144 7 N 7.604064 5.269179 5.338201 4.416113 2.190412 8 N 2.553796 5.229276 7.394589 2.727140 4.351239 9 N 9.344872 12.619547 13.023936 8.918961 10.073575 10 C 7.198117 5.800839 5.913724 3.990293 2.080796 11 C 6.559123 3.966598 5.036748 3.752885 1.344753 12 C 4.052511 3.005824 5.794341 2.422951 1.442408 13 C 4.016696 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900300 2.441640 3.831593 15 C 3.744784 3.803043 5.648892 2.946744 5.025110 16 C 1.735309 4.200128 7.172803 2.922510 4.250357 17 C 1.714952 6.302194 9.520447 4.940419 5.874496 18 C 2.541750 6.310327 8.754659 4.026181 5.293001 19 C 8.184145 11.505253 12.134860 7.886119 9.076819 20 C 3.979980 7.583740 9.424504 4.683723 5.987606 21 C 4.700482 8.667666 10.763187 5.996325 6.959431 22 C 6.075092 9.888167 11.540066 6.874744 7.861837 23 C 6.759628 10.151785 11.112557 6.676677 7.915293 24 C 6.290321 9.249849 9.821576 5.529557 7.076130 25 C 4.973022 7.936075 8.907313 4.400370 6.064977 26 C 5.254786 2.375997 3.627857 2.357634 2.958376 27 C 6.423555 3.626454 2.351176 2.647218 3.572780 28 C 7.602479 4.082177 1.346350 4.033659 4.571979 29 C 7.848391 3.620348 2.355913 4.946493 5.046140 30 C 6.926497 2.346925 3.614112 4.796912 4.628859 31 C 5.593857 1.355670 4.073099 3.684500 3.622602 32 H 7.992772 6.875048 6.525210 4.707901 3.122795 33 H 6.729584 3.346577 4.852712 4.245466 2.133539 34 H 4.077373 4.769265 5.746958 0.978828 3.236086 35 H 2.858917 2.265078 6.244356 3.361191 4.105576 36 H 2.451071 7.214330 10.600179 6.001780 6.792889 37 H 4.426911 8.677574 11.295266 6.500033 7.202566 38 H 6.776694 10.749530 12.580630 7.893543 8.701433 39 H 7.115676 9.692843 9.658459 5.725125 7.416360 40 H 4.911200 7.321473 7.915205 3.567373 5.592464 41 H 6.561699 4.514862 2.593015 2.248478 3.694298 42 H 8.887210 4.508560 2.599714 5.991349 6.008829 43 H 7.368387 2.559783 4.514116 5.766954 5.365686 44 H 4.108995 2.313020 6.127855 3.364892 2.072419 45 H 3.472627 3.844565 6.735677 2.717861 2.046435 46 H 4.221846 4.646648 5.538259 2.603949 5.144008 47 H 3.518529 4.379378 6.626882 3.933200 5.938420 48 H 4.646033 3.475288 4.927535 3.337752 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428053 6.389112 0.000000 9 N 9.080845 11.158318 7.616916 0.000000 10 C 1.321595 1.358164 5.708343 9.846186 0.000000 11 C 2.203407 1.322025 5.621214 11.238176 2.086596 12 C 2.430437 3.594993 3.343561 9.958875 3.466708 13 C 3.268525 4.342274 2.936265 9.932650 4.233659 14 C 4.599197 5.839063 2.466997 10.019267 5.690941 15 C 5.704373 6.833213 3.156391 10.327400 6.707126 16 C 4.710053 6.397466 1.304278 8.879969 5.967616 17 C 5.995461 8.000922 2.305009 7.760192 7.315931 18 C 5.206109 7.320009 1.376169 6.856138 6.510247 19 C 8.151332 10.288361 6.471241 1.163345 9.003601 20 C 5.573451 7.803237 2.454857 5.389481 6.795754 21 C 6.460421 8.717478 3.724410 4.831533 7.646220 22 C 7.173254 9.427664 4.867731 3.509034 8.248474 23 C 7.104897 9.308318 5.075076 2.592286 8.078822 24 C 6.306419 8.455291 4.238822 3.509326 7.274647 25 C 5.490310 7.664022 2.858256 4.832229 6.592870 26 C 3.957650 4.230540 4.394416 11.253336 4.541668 27 C 4.286524 4.257672 5.157165 11.402655 4.592841 28 C 5.350768 4.781425 6.512090 12.711647 5.403060 29 C 6.051421 5.254609 7.186046 13.809897 6.095280 30 C 5.823499 5.228231 6.663107 13.695450 6.056011 31 C 4.846506 4.735963 5.331369 12.482959 5.329619 32 H 2.100616 2.150657 6.333912 9.546097 1.081664 33 H 3.230938 2.150396 6.103608 12.181183 3.146720 34 H 3.242434 4.990783 1.872157 8.084273 4.356813 35 H 5.084435 6.085378 3.317765 10.924914 6.119032 36 H 6.859354 8.892609 3.348997 7.722079 8.169179 37 H 6.822576 9.040818 4.065997 5.637479 8.038260 38 H 7.993609 10.234015 5.828131 3.490046 9.040005 39 H 6.579054 8.604924 4.881072 3.490969 7.419484 40 H 5.108869 7.160860 2.511427 5.648299 6.178898 41 H 4.072662 4.328638 4.902456 10.587074 4.387744 42 H 6.988607 5.960202 8.262367 14.807790 6.902782 43 H 6.628599 5.918289 7.425753 14.614153 6.840150 44 H 3.262603 3.967652 4.052730 10.891570 4.125042 45 H 2.527130 4.201039 2.745380 9.134485 3.762445 46 H 5.590980 6.852743 2.959208 9.580347 6.575511 47 H 6.617591 7.836828 3.472907 10.541620 7.684861 48 H 6.029068 6.810070 4.157573 11.271071 6.880234 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324478 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811069 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953145 2.505739 1.501882 2.481033 17 C 7.162615 4.732628 4.781337 3.914692 4.691858 18 C 6.619162 4.331642 4.226600 3.661971 4.345316 19 C 10.279993 8.883214 8.850711 8.889019 9.228101 20 C 7.320509 5.299247 5.225587 4.916120 5.463740 21 C 8.294831 6.323235 6.462148 6.129668 6.763792 22 C 9.165992 7.399239 7.522842 7.323900 7.872015 23 C 9.168602 7.597669 7.555120 7.514638 7.902958 24 C 8.297107 6.772453 6.532910 6.569593 6.831173 25 C 7.330918 5.582323 5.284267 5.209799 5.523570 26 C 3.187110 2.502820 1.520209 2.534754 3.001412 27 C 3.557215 3.558732 2.529371 3.631770 3.688143 28 C 4.185275 4.691552 3.804255 4.784200 4.697720 29 C 4.494319 5.048777 4.347008 5.135725 5.138222 30 C 4.200990 4.366717 3.844401 4.425719 4.666317 31 C 3.552324 3.092131 2.557080 3.118731 3.625145 32 H 3.131220 4.453971 5.157571 6.595693 7.552473 33 H 1.080664 2.847657 3.526284 4.801458 5.821261 34 H 4.363929 2.663325 1.921355 2.472349 3.049200 35 H 4.863321 2.745128 2.170149 1.093048 2.158218 36 H 8.081008 5.685938 5.840163 4.953271 5.697668 37 H 8.534443 6.468498 6.753700 6.299226 7.052522 38 H 9.997460 8.253923 8.482770 8.257872 8.857809 39 H 8.553706 7.242071 6.880404 7.045112 7.164657 40 H 6.797364 5.117022 4.578718 4.582203 4.736077 41 H 3.863132 3.802524 2.722930 3.875164 3.838188 42 H 5.318340 6.093921 5.431328 6.189489 6.109565 43 H 4.864544 5.049448 4.694522 5.099555 5.379719 44 H 2.728052 1.090511 2.193499 2.811301 4.225937 45 H 3.309931 1.091117 2.181710 2.753112 4.188102 46 H 5.988094 4.210845 2.772347 2.166489 1.092396 47 H 6.772889 4.711548 3.507582 2.172297 1.092948 48 H 5.768984 4.233601 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760436 2.481916 3.717170 1.402986 26 C 3.850545 6.217411 5.715647 10.202177 6.705161 27 C 4.868796 7.214356 6.516002 10.419261 7.308580 28 C 6.129115 8.515603 7.875303 11.751339 8.693168 29 C 6.577126 8.977051 8.524011 12.809453 9.495017 30 C 5.864772 8.201855 7.933826 12.641744 9.044877 31 C 4.513987 6.830124 6.574572 11.406489 7.713098 32 H 6.758201 7.926004 7.030289 8.799263 7.104406 33 H 5.676934 7.564204 7.156227 11.192486 8.008389 34 H 2.412849 4.131837 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942251 37 H 4.824482 2.746885 2.727968 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766928 4.026870 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236387 9.647090 6.839883 42 H 7.644922 10.048570 9.603979 13.824589 10.567638 43 H 6.510056 8.765638 8.639024 13.542156 9.826066 44 H 3.359473 5.080267 4.953305 9.799770 6.063471 45 H 2.558973 3.872426 3.486083 8.044666 4.415517 46 H 2.756285 4.797806 4.168875 8.518056 5.050304 47 H 2.702953 4.532685 4.421025 9.433061 5.596889 48 H 3.435156 5.726851 5.396926 10.189371 6.502847 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968042 8.999725 8.949289 7.849498 6.649622 27 C 8.627096 9.520721 9.268769 8.057567 6.989287 28 C 10.013393 10.905031 10.627661 9.395678 8.354488 29 C 10.780260 11.773032 11.622377 10.444184 9.319605 30 C 10.267468 11.363595 11.376930 10.291414 9.073723 31 C 8.911888 10.034660 10.110801 9.076640 7.824015 32 H 7.863982 8.295861 8.019341 7.269235 6.781652 33 H 9.012503 9.970223 10.029800 9.139134 8.090555 34 H 5.029993 5.920675 5.768062 4.661255 3.470910 35 H 6.797942 8.064091 8.383668 7.524508 6.151330 36 H 2.940036 4.261527 5.278853 5.290407 4.290520 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174454 8.951751 8.568083 7.305816 6.341258 42 H 11.858830 12.839144 12.658989 11.460988 10.359961 43 H 11.003275 12.152281 12.248428 11.207971 9.956712 44 H 7.009061 8.164364 8.485000 7.726740 6.498018 45 H 5.334295 6.431844 6.740006 6.042409 4.861737 46 H 6.414796 7.393739 7.255778 6.089335 4.862006 47 H 6.811157 7.960483 8.092418 7.110156 5.798335 48 H 7.818129 8.910506 8.888996 7.764533 6.488364 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507807 5.412875 6.188491 6.973916 7.048332 33 H 3.029066 3.507916 3.875409 3.858516 3.417130 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271827 8.290023 9.587002 10.019010 9.199512 37 H 8.272401 9.073497 10.446873 11.099655 10.461905 38 H 9.975347 10.539768 11.925063 12.764340 12.310605 39 H 8.075378 8.097053 9.379247 10.520241 10.510298 40 H 5.840368 6.067542 7.410595 8.422276 8.265224 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739267 3.977379 4.907714 4.960102 4.030718 45 H 3.453170 4.465144 5.683979 6.108593 5.413741 46 H 3.330043 3.685510 4.786133 5.491302 5.257797 47 H 4.009230 4.748969 5.679647 6.002519 5.433621 48 H 2.665098 3.207606 3.966961 4.283592 3.886033 31 32 33 34 35 31 C 0.000000 32 H 6.364436 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984701 4.935526 0.000000 35 H 2.822149 7.099985 4.714210 3.478506 0.000000 36 H 7.829294 8.731031 8.488460 5.171718 5.219331 37 H 9.082445 8.324438 9.186770 5.558889 6.815410 38 H 10.966883 9.044742 10.806499 6.942943 8.936763 39 H 9.374375 7.322322 9.420266 4.961561 8.060688 40 H 7.073817 6.434447 7.515075 2.703112 5.604238 41 H 3.371245 5.058014 4.092928 3.176183 4.531398 42 H 3.392061 7.731128 4.620580 6.934213 6.071462 43 H 2.137768 7.852829 3.940831 6.552823 4.572771 44 H 2.797183 5.163288 2.684561 3.641789 2.565138 45 H 4.096344 4.613383 3.793160 2.552762 3.055511 46 H 4.260148 7.309915 6.158278 2.615803 3.063792 47 H 4.433394 8.529694 6.745949 3.862678 2.517372 48 H 3.079699 7.765106 5.621453 3.717444 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726971 2.462550 0.000000 39 H 6.304189 4.963904 4.307857 0.000000 40 H 4.757338 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732165 9.991812 7.243482 5.377640 42 H 11.087142 12.184179 13.834933 11.494816 9.443009 43 H 9.714828 11.114504 13.068583 11.478633 9.188302 44 H 5.966197 7.011685 8.965347 8.253329 6.074615 45 H 4.771201 5.428225 7.243918 6.627291 4.575053 46 H 5.814039 6.860935 8.424837 6.308804 3.967880 47 H 5.432702 7.011881 8.900533 7.515463 5.117104 48 H 6.732084 8.111672 9.907499 8.018172 5.634709 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465406 5.956707 4.509632 0.000000 45 H 4.539721 7.164218 6.067570 1.773178 0.000000 46 H 3.523852 6.455227 6.092835 4.758844 4.400456 47 H 4.916989 6.925777 6.014492 4.911589 4.844831 48 H 3.563051 5.188487 4.586295 4.420283 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327115 0.0737526 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718111526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174052653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000008 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2822 1528. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000189 -0.000003039 -0.000001862 2 9 -0.000000456 -0.000001605 -0.000000954 3 9 0.000002187 0.000002636 0.000001258 4 8 0.000000630 0.000000790 0.000000208 5 7 -0.000002094 0.000000996 0.000000664 6 7 -0.000001986 0.000001252 0.000001423 7 7 -0.000003042 0.000002149 0.000001851 8 7 0.000000387 -0.000000903 -0.000000616 9 7 0.000000090 0.000001967 0.000001196 10 6 -0.000002689 0.000002275 0.000002022 11 6 -0.000002349 0.000001162 0.000001138 12 6 -0.000001538 -0.000000514 -0.000000022 13 6 0.000000252 -0.000000164 -0.000000134 14 6 0.000000750 -0.000001338 -0.000000926 15 6 0.000002297 -0.000001043 -0.000001062 16 6 0.000000304 -0.000001631 -0.000001177 17 6 -0.000000422 -0.000002489 -0.000001648 18 6 0.000000054 -0.000001440 -0.000000793 19 6 0.000000183 0.000001350 0.000000915 20 6 0.000000027 -0.000000676 -0.000000377 21 6 -0.000000718 -0.000001026 -0.000000678 22 6 -0.000000554 -0.000000439 -0.000000152 23 6 -0.000000059 0.000000737 0.000000476 24 6 0.000000768 0.000001084 0.000000506 25 6 0.000000758 0.000000379 0.000000125 26 6 0.000000483 0.000000203 0.000000054 27 6 0.000001298 0.000001258 0.000000492 28 6 0.000001290 0.000001618 0.000000901 29 6 0.000001184 0.000000872 0.000000312 30 6 0.000000545 -0.000000228 -0.000000254 31 6 0.000000006 -0.000000491 -0.000000327 32 1 -0.000002997 0.000003057 0.000002478 33 1 -0.000002242 0.000000681 0.000000952 34 1 0.000000575 0.000000373 0.000000308 35 1 0.000000335 -0.000001959 -0.000001338 36 1 -0.000000648 -0.000003165 -0.000001866 37 1 -0.000001293 -0.000001873 -0.000000969 38 1 -0.000001226 -0.000000684 -0.000000218 39 1 0.000001369 0.000001897 0.000000988 40 1 0.000001314 0.000000693 0.000000193 41 1 0.000001442 0.000001855 0.000000923 42 1 0.000001356 0.000001155 0.000000517 43 1 0.000000137 -0.000000806 -0.000000534 44 1 -0.000001856 -0.000001014 -0.000000362 45 1 -0.000001712 -0.000000574 -0.000000021 46 1 0.000002722 -0.000000435 -0.000000770 47 1 0.000002724 -0.000001948 -0.000001739 48 1 0.000002602 -0.000000955 -0.000001097 ------------------------------------------------------------------- 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 0.000000271 RMS 0.000000050 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 DE= 3.46D-11 DEPred=-4.96D-12 R=-6.96D+00 Trust test=-6.96D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00300 0.00325 0.00451 0.00693 Eigenvalues --- 0.00877 0.00965 0.01483 0.01581 0.01654 Eigenvalues --- 0.01808 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02180 0.02191 Eigenvalues --- 0.02196 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02237 0.02241 0.02264 0.02289 0.02429 Eigenvalues --- 0.02489 0.02578 0.02928 0.03363 0.04685 Eigenvalues --- 0.04805 0.04900 0.05272 0.05456 0.05551 Eigenvalues --- 0.05636 0.06049 0.06377 0.06718 0.07253 Eigenvalues --- 0.07297 0.08485 0.08507 0.09354 0.12674 Eigenvalues --- 0.14915 0.15711 0.15746 0.15905 0.15980 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16018 0.16100 0.16145 0.16900 0.18511 Eigenvalues --- 0.19299 0.20557 0.21319 0.22011 0.22133 Eigenvalues --- 0.22630 0.22957 0.23398 0.23698 0.23968 Eigenvalues --- 0.24215 0.24727 0.24953 0.24982 0.25004 Eigenvalues --- 0.25196 0.25482 0.25838 0.26110 0.26892 Eigenvalues --- 0.27971 0.29601 0.29671 0.30187 0.30560 Eigenvalues --- 0.31859 0.33568 0.34388 0.34471 0.34584 Eigenvalues --- 0.34607 0.34802 0.34892 0.34984 0.35292 Eigenvalues --- 0.35361 0.35390 0.35413 0.35431 0.35452 Eigenvalues --- 0.35669 0.35916 0.36000 0.36598 0.37210 Eigenvalues --- 0.40791 0.41408 0.42259 0.42304 0.42716 Eigenvalues --- 0.42944 0.43789 0.45376 0.46290 0.46468 Eigenvalues --- 0.46826 0.46988 0.47132 0.47318 0.47685 Eigenvalues --- 0.47954 0.48306 0.49514 0.51551 0.52286 Eigenvalues --- 0.52684 0.54195 0.54798 0.56016 0.59483 Eigenvalues --- 0.63917 0.67550 1.25776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.75167413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41635292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24821 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00001 0.00001 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82700 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55480 D15 2.58890 0.00000 0.00000 0.00003 0.00003 2.58893 D16 0.53999 0.00000 0.00000 0.00003 0.00003 0.54002 D17 1.47927 0.00000 0.00000 0.00003 0.00003 1.47930 D18 -0.66019 0.00000 0.00000 0.00003 0.00003 -0.66016 D19 -2.70910 0.00000 0.00000 0.00003 0.00003 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.126529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984131 6.706139 2 9 0 -2.014574 10.796675 2.824239 3 9 0 2.463411 9.476739 0.054003 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083136 11.159727 5.095711 6 7 0 2.108405 10.875177 5.925195 7 7 0 2.701505 12.489246 4.454491 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815041 4.264640 11.912756 10 6 0 3.051152 11.699300 5.502510 11 6 0 1.454738 12.114438 4.224619 12 6 0 -0.144501 10.404036 5.144509 13 6 0 -0.084154 9.167635 4.204677 14 6 0 -1.387672 8.321920 4.372470 15 6 0 -1.376572 7.099658 3.447252 16 6 0 -1.519660 7.874142 5.799958 17 6 0 -2.201429 7.296649 8.061837 18 6 0 -0.888154 7.035745 7.764557 19 6 0 3.016166 4.736817 11.211172 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089839 6.417468 10.052387 22 6 0 0.857303 5.853095 10.892013 23 6 0 2.034605 5.316320 10.349437 24 6 0 2.251952 5.351327 8.964666 25 6 0 1.295236 5.915005 8.134223 26 6 0 0.062674 9.644583 2.768712 27 6 0 1.203452 9.323688 2.033172 28 6 0 1.350291 9.800758 0.738573 29 6 0 0.393815 10.599938 0.128339 30 6 0 -0.749693 10.926431 0.851602 31 6 0 -0.894277 10.448268 2.144984 32 1 0 4.024241 11.735311 5.973463 33 1 0 0.793859 12.501164 3.462047 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242559 8.956602 4.125283 36 1 0 -2.739557 7.104308 8.979501 37 1 0 -0.985691 6.852009 10.484581 38 1 0 0.697518 5.832678 11.965097 39 1 0 3.163968 4.934998 8.549189 40 1 0 1.454677 5.937267 7.061541 41 1 0 1.972483 8.706367 2.480780 42 1 0 0.542978 10.955984 -0.885297 43 1 0 -1.530232 11.547965 0.425601 44 1 0 -0.974823 11.057149 4.873910 45 1 0 -0.276669 10.078843 6.177619 46 1 0 -0.498251 6.482898 3.650942 47 1 0 -2.273618 6.494574 3.601252 48 1 0 -1.346437 7.412662 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414145 3.858393 5.491486 2.827690 0.000000 6 N 5.917569 5.159559 6.045870 3.047682 1.349144 7 N 7.604050 5.269148 5.338181 4.416144 2.190411 8 N 2.553796 5.229275 7.394592 2.727142 4.351257 9 N 9.344871 12.619550 13.023935 8.918962 10.073611 10 C 7.198119 5.800815 5.913665 3.990304 2.080796 11 C 6.559099 3.966572 5.036756 3.752919 1.344753 12 C 4.052492 3.005826 5.794336 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441639 3.831594 15 C 3.744795 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302185 9.520448 4.940415 5.874491 18 C 2.541750 6.310322 8.754661 4.026179 5.293010 19 C 8.184144 11.505255 12.134860 7.886120 9.076852 20 C 3.979980 7.583738 9.424505 4.683722 5.987625 21 C 4.700483 8.667652 10.763173 5.996311 6.959421 22 C 6.075093 9.888156 11.540053 6.874732 7.861836 23 C 6.759627 10.151786 11.112557 6.676678 7.915323 24 C 6.290318 9.249860 9.821591 5.529573 7.076190 25 C 4.973019 7.936087 8.907330 4.400388 6.065035 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423554 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033658 4.571960 29 C 7.848388 3.620348 2.355913 4.946493 5.046118 30 C 6.926491 2.346925 3.614112 4.796912 4.628838 31 C 5.593849 1.355670 4.073099 3.684500 3.622585 32 H 7.992784 6.875023 6.525131 4.707907 3.122795 33 H 6.729545 3.346547 4.852763 4.245509 2.133539 34 H 4.077371 4.769267 5.746958 0.978828 3.236106 35 H 2.858917 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214321 10.600179 6.001775 6.792881 37 H 4.426913 8.677548 11.295241 6.500007 7.202528 38 H 6.776695 10.749512 12.580609 7.893524 8.701416 39 H 7.115673 9.692864 9.658487 5.725153 7.416443 40 H 4.911194 7.321495 7.915238 3.567412 5.592551 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887209 4.508560 2.599714 5.991349 6.008805 43 H 7.368380 2.559783 4.514116 5.766954 5.365664 44 H 4.108959 2.313024 6.127858 3.364892 2.072417 45 H 3.472617 3.844575 6.735669 2.717857 2.046437 46 H 4.221856 4.646649 5.538275 2.603946 5.144013 47 H 3.518549 4.379375 6.626894 3.933198 5.938422 48 H 4.646043 3.475289 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428082 6.389143 0.000000 9 N 9.080897 11.158396 7.616915 0.000000 10 C 1.321595 1.358164 5.708378 9.846266 0.000000 11 C 2.203407 1.322025 5.621235 11.238229 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268516 4.342281 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704368 6.833220 3.156385 10.327387 6.707125 16 C 4.710069 6.397476 1.304278 8.879968 5.967632 17 C 5.995479 8.000923 2.305009 7.760191 7.315949 18 C 5.206137 7.320032 1.376169 6.856137 6.510280 19 C 8.151383 10.288435 6.471240 1.163345 9.003678 20 C 5.573490 7.803277 2.454857 5.389480 6.795803 21 C 6.460431 8.717484 3.724406 4.831534 7.646238 22 C 7.173273 9.427686 4.867728 3.509034 8.248505 23 C 7.104946 9.308384 5.075074 2.592286 8.078893 24 C 6.306498 8.455392 4.238823 3.509326 7.274752 25 C 5.490387 7.664114 2.858259 4.832229 6.592967 26 C 3.957620 4.230530 4.394417 11.253337 4.541642 27 C 4.286479 4.257664 5.157168 11.402655 4.592802 28 C 5.350716 4.781401 6.512092 12.711647 5.403007 29 C 6.051372 5.254570 7.186047 13.809897 6.095223 30 C 5.823461 5.228190 6.663107 13.695451 6.055963 31 C 4.846478 4.735934 5.331369 12.482960 5.329585 32 H 2.100616 2.150656 6.333953 9.546197 1.081664 33 H 3.230938 2.150396 6.103622 12.181229 3.146720 34 H 3.242447 4.990822 1.872159 8.084273 4.356841 35 H 5.084437 6.085369 3.317765 10.924914 6.119029 36 H 6.859371 8.892605 3.348997 7.722075 8.169194 37 H 6.822560 9.040788 4.065990 5.637480 8.038244 38 H 7.993612 10.234015 5.828127 3.490047 9.040016 39 H 6.579155 8.605061 4.881075 3.490968 7.419620 40 H 5.108972 7.160986 2.511433 5.648299 6.179024 41 H 4.072616 4.328646 4.902460 10.587074 4.387713 42 H 6.988554 5.960157 8.262369 14.807790 6.902719 43 H 6.628564 5.918241 7.425753 14.614154 6.840102 44 H 3.262608 3.967645 4.052722 10.891571 4.125042 45 H 2.527141 4.201039 2.745385 9.134486 3.762452 46 H 5.590975 6.852762 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472902 10.541607 7.684864 48 H 6.029052 6.810068 4.157568 11.271057 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732612 4.781331 3.914692 4.691865 18 C 6.619172 4.331636 4.226597 3.661970 4.345315 19 C 10.280042 8.883220 8.850712 8.889016 9.228089 20 C 7.320532 5.299245 5.225585 4.916119 5.463735 21 C 8.294821 6.323210 6.462133 6.129663 6.763792 22 C 9.165995 7.399222 7.522830 7.323896 7.872013 23 C 9.168645 7.597674 7.555120 7.514636 7.902948 24 C 8.297184 6.772478 6.532924 6.569593 6.831157 25 C 7.330989 5.582350 5.284282 5.209800 5.523555 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691547 3.804255 4.784204 4.697730 29 C 4.494305 5.048774 4.347008 5.135728 5.138230 30 C 4.200967 4.366715 3.844401 4.425721 4.666322 31 C 3.552306 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157564 6.595697 7.552470 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363964 2.663329 1.921355 2.472349 3.049193 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080990 5.685920 5.840156 4.953272 5.697677 37 H 8.534400 6.468452 6.753672 6.299217 7.052526 38 H 9.997444 8.253893 8.482751 8.257865 8.857809 39 H 8.553813 7.242113 6.880428 7.045116 7.164637 40 H 6.797467 5.117071 4.578750 4.582207 4.736055 41 H 3.863157 3.802519 2.722929 3.875169 3.838196 42 H 5.318324 6.093918 5.431328 6.189492 6.109575 43 H 4.864513 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811292 4.225930 45 H 3.309928 1.091117 2.181711 2.753119 4.188106 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864771 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758222 7.926033 7.030332 8.799359 7.104468 33 H 5.676929 7.564178 7.156226 11.192527 8.008402 34 H 2.412850 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647090 6.839883 42 H 7.644924 10.048568 9.603978 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359456 5.080236 4.953287 9.799770 6.063459 45 H 2.558976 3.872413 3.486077 8.044666 4.415513 46 H 2.756285 4.797812 4.168872 8.518041 5.050296 47 H 2.702955 4.532699 4.421028 9.433049 5.596886 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949289 7.849512 6.649637 27 C 8.627081 9.520709 9.268770 8.057582 6.989304 28 C 10.013379 10.905018 10.627661 9.395693 8.354504 29 C 10.780246 11.773020 11.622377 10.444198 9.319620 30 C 10.267453 11.363583 11.376930 10.291427 9.073736 31 C 8.911874 10.034648 10.110801 9.076653 7.824028 32 H 7.864015 8.295908 8.019429 7.269357 6.781763 33 H 9.012483 9.970217 10.029834 9.139202 8.090617 34 H 5.029980 5.920665 5.768061 4.661268 3.470927 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940041 4.261530 5.278849 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568083 7.305832 6.341276 42 H 11.858816 12.839132 12.658990 11.461002 10.359976 43 H 11.003261 12.152269 12.248428 11.207983 9.956724 44 H 7.009028 8.164339 8.484997 7.726757 6.498034 45 H 5.334267 6.431822 6.740006 6.042430 4.861761 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811166 7.960487 8.092409 7.110135 5.798314 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507774 5.412824 6.188423 6.973846 7.048276 33 H 3.029091 3.507962 3.875451 3.858537 3.417127 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272375 9.073471 10.446847 11.099629 10.461878 38 H 9.975328 10.539747 11.925042 12.764319 12.310586 39 H 8.075403 8.097080 9.379274 10.520266 10.510322 40 H 5.840398 6.067575 7.410627 8.422305 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685521 4.786146 5.491314 5.257805 47 H 4.009232 4.748977 5.679657 6.002527 5.433625 48 H 2.665100 3.207613 3.966970 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984727 4.935564 0.000000 35 H 2.822147 7.099984 4.714194 3.478507 0.000000 36 H 7.829287 8.731060 8.488426 5.171715 5.219332 37 H 9.082418 8.324437 9.186715 5.558867 6.815402 38 H 10.966864 9.044769 10.806473 6.942927 8.936758 39 H 9.374398 7.322478 9.420366 4.961584 8.060693 40 H 7.073843 6.434585 7.515170 2.703150 5.604244 41 H 3.371245 5.057968 4.092984 3.176183 4.531400 42 H 3.392061 7.731050 4.620598 6.934213 6.071463 43 H 2.137768 7.852773 3.940812 6.552824 4.572770 44 H 2.797188 5.163290 2.684543 3.641789 2.565130 45 H 4.096347 4.613393 3.793151 2.552762 3.055524 46 H 4.260153 7.309917 6.158307 2.615794 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079702 7.765089 5.621469 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991792 7.243511 5.377677 42 H 11.087140 12.184153 13.834912 11.494842 9.443037 43 H 9.714821 11.114478 13.068564 11.478656 9.188325 44 H 5.966164 7.011630 8.965309 8.253363 6.074652 45 H 4.771186 5.428176 7.243885 6.627327 4.575098 46 H 5.814047 6.860938 8.424834 6.308778 3.967850 47 H 5.432719 7.011900 8.900543 7.515431 5.117068 48 H 6.732093 8.111673 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956712 4.509638 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523865 6.455240 6.092841 4.758838 4.400456 47 H 4.916997 6.925786 6.014494 4.911579 4.844838 48 H 3.563057 5.188498 4.586300 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717750463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173691227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000019 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000234 -0.000003009 -0.000001839 2 9 -0.000000524 -0.000001576 -0.000000901 3 9 0.000002116 0.000002631 0.000001304 4 8 0.000000704 0.000000700 0.000000437 5 7 -0.000002179 0.000000573 0.000000911 6 7 -0.000002289 0.000001481 0.000001375 7 7 -0.000002659 0.000002077 0.000002019 8 7 0.000000448 -0.000000855 -0.000000756 9 7 0.000000134 0.000001938 0.000001242 10 6 -0.000002715 0.000002447 0.000001774 11 6 -0.000002321 0.000001132 0.000001135 12 6 -0.000001376 -0.000000295 0.000000009 13 6 -0.000000041 -0.000000180 -0.000000106 14 6 0.000000831 -0.000001208 -0.000000995 15 6 0.000002239 -0.000001194 -0.000001184 16 6 0.000000417 -0.000001692 -0.000001071 17 6 -0.000000350 -0.000002570 -0.000001564 18 6 -0.000000026 -0.000001400 -0.000000807 19 6 0.000000021 0.000001454 0.000000796 20 6 0.000000018 -0.000000667 -0.000000532 21 6 -0.000000685 -0.000001120 -0.000000472 22 6 -0.000000735 -0.000000373 -0.000000144 23 6 0.000000194 0.000000619 0.000000424 24 6 0.000000796 0.000001087 0.000000616 25 6 0.000000783 0.000000441 0.000000116 26 6 0.000000539 0.000000149 0.000000003 27 6 0.000001155 0.000001243 0.000000633 28 6 0.000001458 0.000001629 0.000000684 29 6 0.000001144 0.000000852 0.000000367 30 6 0.000000431 -0.000000213 -0.000000180 31 6 0.000000185 -0.000000508 -0.000000429 32 1 -0.000003040 0.000003031 0.000002496 33 1 -0.000002331 0.000000735 0.000000814 34 1 0.000000550 0.000000506 0.000000142 35 1 0.000000365 -0.000001969 -0.000001319 36 1 -0.000000737 -0.000003129 -0.000001905 37 1 -0.000001294 -0.000001918 -0.000000960 38 1 -0.000001246 -0.000000701 -0.000000223 39 1 0.000001371 0.000001938 0.000000963 40 1 0.000001346 0.000000696 0.000000211 41 1 0.000001462 0.000001849 0.000000919 42 1 0.000001370 0.000001156 0.000000486 43 1 0.000000161 -0.000000805 -0.000000538 44 1 -0.000001830 -0.000001012 -0.000000277 45 1 -0.000001689 -0.000000679 -0.000000121 46 1 0.000002724 -0.000000423 -0.000000756 47 1 0.000002740 -0.000001911 -0.000001717 48 1 0.000002598 -0.000000955 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000033 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 54 DE= -3.14D-11 DEPred=-2.13D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00286 0.00324 0.00447 0.00755 Eigenvalues --- 0.00867 0.00962 0.01481 0.01582 0.01655 Eigenvalues --- 0.01809 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02236 0.02241 0.02263 0.02290 0.02434 Eigenvalues --- 0.02488 0.02566 0.02921 0.03367 0.04682 Eigenvalues --- 0.04806 0.04893 0.05277 0.05476 0.05559 Eigenvalues --- 0.05636 0.06052 0.06357 0.06742 0.07266 Eigenvalues --- 0.07337 0.08477 0.08504 0.09360 0.12720 Eigenvalues --- 0.15190 0.15715 0.15737 0.15907 0.15980 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16018 0.16096 0.16152 0.16978 0.18524 Eigenvalues --- 0.19364 0.20597 0.21316 0.22014 0.22100 Eigenvalues --- 0.22606 0.22955 0.23419 0.23690 0.23974 Eigenvalues --- 0.24234 0.24734 0.24948 0.24980 0.25013 Eigenvalues --- 0.25217 0.25486 0.25831 0.26108 0.27005 Eigenvalues --- 0.27994 0.29595 0.29671 0.30183 0.30580 Eigenvalues --- 0.31892 0.33558 0.34388 0.34472 0.34588 Eigenvalues --- 0.34606 0.34801 0.34908 0.34984 0.35294 Eigenvalues --- 0.35361 0.35390 0.35418 0.35431 0.35453 Eigenvalues --- 0.35669 0.35916 0.36015 0.36595 0.37209 Eigenvalues --- 0.40717 0.41398 0.42295 0.42365 0.42715 Eigenvalues --- 0.42951 0.43827 0.45376 0.46285 0.46557 Eigenvalues --- 0.46838 0.46958 0.47189 0.47324 0.47712 Eigenvalues --- 0.47971 0.48306 0.49513 0.51582 0.52308 Eigenvalues --- 0.52671 0.54188 0.54725 0.56024 0.59422 Eigenvalues --- 0.64066 0.67654 1.25772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.14772322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22763816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 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-0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -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 0.000025 0.000004 NO Predicted change in Energy=-1.045892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995481 7.984122 6.706136 2 9 0 -2.014575 10.796687 2.824241 3 9 0 2.463392 9.476721 0.053989 4 8 0 1.049181 8.394204 4.507035 5 7 0 1.083145 11.159720 5.095716 6 7 0 2.108398 10.875173 5.925221 7 7 0 2.701539 12.489212 4.454502 8 7 0 -0.529408 7.361515 6.476528 9 7 0 3.815049 4.264662 11.912759 10 6 0 3.051161 11.699279 5.502538 11 6 0 1.454772 12.114414 4.224616 12 6 0 -0.144499 10.404042 5.144507 13 6 0 -0.084157 9.167639 4.204675 14 6 0 -1.387676 8.321927 4.372471 15 6 0 -1.376581 7.099666 3.447251 16 6 0 -1.519662 7.874147 5.799958 17 6 0 -2.201433 7.296639 8.061833 18 6 0 -0.888156 7.035744 7.764556 19 6 0 3.016174 4.736835 11.211174 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089854 6.417438 10.052383 22 6 0 0.857289 5.853071 10.892009 23 6 0 2.034611 5.316333 10.349438 24 6 0 2.251974 5.351372 8.964671 25 6 0 1.295256 5.915045 8.134226 26 6 0 0.062669 9.644586 2.768708 27 6 0 1.203441 9.323683 2.033164 28 6 0 1.350277 9.800748 0.738563 29 6 0 0.393803 10.599931 0.128332 30 6 0 -0.749701 10.926433 0.851599 31 6 0 -0.894282 10.448273 2.144982 32 1 0 4.024242 11.735286 5.973506 33 1 0 0.793909 12.501135 3.462027 34 1 0 0.850295 7.942221 5.352173 35 1 0 -2.242562 8.956612 4.125287 36 1 0 -2.739563 7.104292 8.979493 37 1 0 -0.985722 6.851949 10.484575 38 1 0 0.697491 5.832627 11.965091 39 1 0 3.164005 4.935073 8.549196 40 1 0 1.454710 5.937331 7.061547 41 1 0 1.972471 8.706358 2.480770 42 1 0 0.542963 10.955974 -0.885306 43 1 0 -1.530239 11.547969 0.425599 44 1 0 -0.974815 11.057161 4.873906 45 1 0 -0.276673 10.078847 6.177616 46 1 0 -0.498260 6.482905 3.650937 47 1 0 -2.273628 6.494583 3.601255 48 1 0 -1.346450 7.412670 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893037 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622068 4.241500 4.795982 0.000000 5 N 5.414155 3.858401 5.491500 2.827681 0.000000 6 N 5.917566 5.159567 6.045911 3.047687 1.349144 7 N 7.604060 5.269167 5.338195 4.416123 2.190412 8 N 2.553796 5.229276 7.394590 2.727141 4.351245 9 N 9.344871 12.619549 13.023938 8.918963 10.073589 10 C 7.198119 5.800829 5.913706 3.990297 2.080796 11 C 6.559116 3.966587 5.036751 3.752896 1.344753 12 C 4.052505 3.005825 5.794341 2.422951 1.442408 13 C 4.016694 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900301 2.441639 3.831593 15 C 3.744788 3.803044 5.648894 2.946743 5.025110 16 C 1.735309 4.200127 7.172804 2.922510 4.250359 17 C 1.714951 6.302192 9.520447 4.940418 5.874496 18 C 2.541750 6.310326 8.754660 4.026181 5.293006 19 C 8.184145 11.505254 12.134861 7.886120 9.076832 20 C 3.979980 7.583740 9.424505 4.683724 5.987615 21 C 4.700482 8.667664 10.763185 5.996323 6.959434 22 C 6.075092 9.888166 11.540064 6.874742 7.861842 23 C 6.759628 10.151786 11.112558 6.676679 7.915306 24 C 6.290320 9.249852 9.821580 5.529562 7.076149 25 C 4.973021 7.936078 8.907317 4.400374 6.064994 26 C 5.254784 2.375997 3.627857 2.357634 2.958372 27 C 6.423554 3.626454 2.351176 2.647218 3.572776 28 C 7.602478 4.082177 1.346350 4.033659 4.571973 29 C 7.848389 3.620348 2.355913 4.946493 5.046133 30 C 6.926495 2.346925 3.614112 4.796912 4.628852 31 C 5.593854 1.355670 4.073099 3.684500 3.622596 32 H 7.992778 6.875038 6.525186 4.707904 3.122795 33 H 6.729571 3.346564 4.852728 4.245478 2.133539 34 H 4.077373 4.769266 5.746958 0.978828 3.236092 35 H 2.858917 2.265077 6.244356 3.361191 4.105575 36 H 2.451071 7.214327 10.600179 6.001779 6.792888 37 H 4.426912 8.677569 11.295262 6.500029 7.202563 38 H 6.776694 10.749527 12.580627 7.893540 8.701435 39 H 7.115675 9.692848 9.658466 5.725132 7.416383 40 H 4.911198 7.321478 7.915212 3.567382 5.592486 41 H 6.561699 4.514862 2.593015 2.248477 3.694296 42 H 8.887209 4.508560 2.599714 5.991349 6.008821 43 H 7.368385 2.559783 4.514116 5.766954 5.365678 44 H 4.108981 2.313023 6.127859 3.364892 2.072418 45 H 3.472625 3.844570 6.735674 2.717858 2.046436 46 H 4.221849 4.646650 5.538263 2.603948 5.144009 47 H 3.518535 4.379378 6.626884 3.933199 5.938420 48 H 4.646036 3.475290 4.927536 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428064 6.389123 0.000000 9 N 9.080866 11.158348 7.616916 0.000000 10 C 1.321595 1.358164 5.708356 9.846217 0.000000 11 C 2.203407 1.322025 5.621221 11.238196 2.086595 12 C 2.430437 3.594993 3.343562 9.958878 3.466709 13 C 3.268523 4.342276 2.936265 9.932651 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833215 3.156389 10.327396 6.707126 16 C 4.710060 6.397470 1.304278 8.879969 5.967622 17 C 5.995470 8.000924 2.305009 7.760191 7.315940 18 C 5.206121 7.320019 1.376169 6.856137 6.510261 19 C 8.151352 10.288390 6.471241 1.163345 9.003631 20 C 5.573467 7.803253 2.454857 5.389480 6.795774 21 C 6.460432 8.717488 3.724409 4.831533 7.646235 22 C 7.173268 9.427679 4.867731 3.509034 8.248493 23 C 7.104917 9.308344 5.075075 2.592286 8.078850 24 C 6.306444 8.455323 4.238822 3.509326 7.274681 25 C 5.490334 7.664050 2.858257 4.832229 6.592901 26 C 3.957641 4.230536 4.394417 11.253337 4.541659 27 C 4.286510 4.257669 5.157166 11.402657 4.592829 28 C 5.350752 4.781417 6.512090 12.711648 5.403044 29 C 6.051406 5.254596 7.186046 13.809898 6.095261 30 C 5.823486 5.228216 6.663107 13.695451 6.055995 31 C 4.846497 4.735952 5.331369 12.482960 5.329607 32 H 2.100616 2.150656 6.333928 9.546136 1.081663 33 H 3.230938 2.150396 6.103612 12.181200 3.146720 34 H 3.242440 4.990796 1.872158 8.084274 4.356823 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859363 8.892610 3.348997 7.722078 8.169187 37 H 6.822582 9.040819 4.065996 5.637479 8.038266 38 H 7.993620 10.234026 5.828130 3.490046 9.040020 39 H 6.579083 8.604965 4.881073 3.490969 7.419525 40 H 5.108897 7.160895 2.511428 5.648299 6.178933 41 H 4.072649 4.328642 4.902457 10.587075 4.387736 42 H 6.988590 5.960186 8.262368 14.807791 6.902761 43 H 6.628587 5.918271 7.425753 14.614154 6.840133 44 H 3.262604 3.967651 4.052726 10.891570 4.125043 45 H 2.527133 4.201039 2.745381 9.134484 3.762447 46 H 5.590980 6.852749 2.959205 9.580341 6.575514 47 H 6.617592 7.836829 3.472905 10.541615 7.684862 48 H 6.029064 6.810069 4.157572 11.271067 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324481 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811071 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953144 2.505739 1.501882 2.481033 17 C 7.162613 4.732623 4.781336 3.914692 4.691860 18 C 6.619167 4.331641 4.226599 3.661971 4.345316 19 C 10.280012 8.883217 8.850712 8.889018 9.228097 20 C 7.320519 5.299247 5.225587 4.916120 5.463738 21 C 8.294834 6.323231 6.462146 6.129668 6.763791 22 C 9.165999 7.399237 7.522840 7.323900 7.872014 23 C 9.168619 7.597672 7.555121 7.514638 7.902955 24 C 8.297131 6.772459 6.532913 6.569593 6.831168 25 C 7.330939 5.582329 5.284271 5.209799 5.523565 26 C 3.187109 2.502820 1.520209 2.534754 3.001413 27 C 3.557219 3.558732 2.529371 3.631770 3.688144 28 C 4.185275 4.691552 3.804255 4.784201 4.697722 29 C 4.494313 5.048777 4.347008 5.135726 5.138223 30 C 4.200981 4.366717 3.844401 4.425720 4.666319 31 C 3.552316 3.092131 2.557080 3.118732 3.625146 32 H 3.131220 4.453971 5.157569 6.595695 7.552472 33 H 1.080664 2.847656 3.526289 4.801457 5.821264 34 H 4.363940 2.663326 1.921355 2.472349 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081004 5.685933 5.840161 4.953271 5.697671 37 H 8.534438 6.468489 6.753695 6.299224 7.052522 38 H 9.997464 8.253918 8.482767 8.257871 8.857808 39 H 8.553737 7.242080 6.880410 7.045113 7.164651 40 H 6.797392 5.117032 4.578725 4.582204 4.736071 41 H 3.863140 3.802523 2.722930 3.875165 3.838189 42 H 5.318334 6.093921 5.431328 6.189490 6.109567 43 H 4.864532 5.049449 4.694522 5.099555 5.379720 44 H 2.728049 1.090511 2.193499 2.811298 4.225936 45 H 3.309931 1.091117 2.181710 2.753115 4.188104 46 H 5.988100 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768984 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202178 6.705161 27 C 4.868797 7.214355 6.516003 10.419263 7.308580 28 C 6.129116 8.515603 7.875303 11.751340 8.693169 29 C 6.577126 8.977050 8.524011 12.809454 9.495017 30 C 5.864772 8.201853 7.933826 12.641745 9.044877 31 C 4.513986 6.830122 6.574572 11.406490 7.713098 32 H 6.758209 7.926016 7.030306 8.799300 7.104431 33 H 5.676931 7.564197 7.156227 11.192502 8.008395 34 H 2.412849 4.131837 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673439 3.409759 40 H 3.766928 4.026869 2.681371 4.593339 2.152986 41 H 4.889230 7.110348 6.236387 9.647092 6.839883 42 H 7.644922 10.048569 9.603979 13.824590 10.567639 43 H 6.510055 8.765636 8.639024 13.542158 9.826067 44 H 3.359466 5.080256 4.953298 9.799769 6.063466 45 H 2.558974 3.872423 3.486081 8.044665 4.415516 46 H 2.756285 4.797808 4.168874 8.518051 5.050301 47 H 2.702953 4.532688 4.421025 9.433056 5.596887 48 H 3.435156 5.726853 5.396926 10.189367 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949290 7.849502 6.649625 27 C 8.627094 9.520720 9.268770 8.057571 6.989291 28 C 10.013391 10.905029 10.627662 9.395682 8.354492 29 C 10.780258 11.773031 11.622378 10.444187 9.319609 30 C 10.267466 11.363593 11.376931 10.291418 9.073726 31 C 8.911886 10.034658 10.110802 9.076644 7.824018 32 H 7.864002 8.295886 8.019375 7.269275 6.781687 33 H 9.012502 9.970226 10.029813 9.139155 8.090573 34 H 5.029992 5.920674 5.768063 4.661259 3.470914 35 H 6.797942 8.064091 8.383668 7.524509 6.151330 36 H 2.940037 4.261528 5.278853 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174451 8.951750 8.568084 7.305821 6.341262 42 H 11.858828 12.839143 12.658990 11.460991 10.359964 43 H 11.003273 12.152279 12.248429 11.207974 9.956715 44 H 7.009052 8.164357 8.484999 7.726742 6.498020 45 H 5.334289 6.431840 6.740005 6.042412 4.861741 46 H 6.414795 7.393736 7.255773 6.089328 4.862000 47 H 6.811158 7.960482 8.092414 7.110150 5.798329 48 H 7.818128 8.910504 8.888993 7.764529 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507796 5.412859 6.188470 6.973893 7.048313 33 H 3.029072 3.507929 3.875421 3.858521 3.417126 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009087 5.062269 4.101934 36 H 7.271826 8.290023 9.587002 10.019009 9.199510 37 H 8.272397 9.073492 10.446868 11.099650 10.461900 38 H 9.975344 10.539764 11.925060 12.764337 12.310602 39 H 8.075384 8.097060 9.379253 10.520247 10.510304 40 H 5.840375 6.067549 7.410602 8.422282 8.265229 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465142 5.683977 6.108593 5.413743 46 H 3.330045 3.685512 4.786136 5.491305 5.257800 47 H 4.009231 4.748970 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364423 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984711 4.935538 0.000000 35 H 2.822148 7.099985 4.714203 3.478506 0.000000 36 H 7.829292 8.731045 8.488450 5.171718 5.219331 37 H 9.082440 8.324450 9.186761 5.558885 6.815409 38 H 10.966880 9.044764 10.806498 6.942940 8.936762 39 H 9.374381 7.322369 9.420294 4.961567 8.060689 40 H 7.073823 6.434486 7.515100 2.703120 5.604239 41 H 3.371245 5.058001 4.092945 3.176183 4.531398 42 H 3.392061 7.731102 4.620584 6.934213 6.071461 43 H 2.137768 7.852810 3.940822 6.552823 4.572771 44 H 2.797187 5.163289 2.684557 3.641788 2.565136 45 H 4.096346 4.613385 3.793158 2.552760 3.055517 46 H 4.260150 7.309916 6.158286 2.615800 3.063792 47 H 4.433394 8.529696 6.745949 3.862676 2.517371 48 H 3.079700 7.765101 5.621456 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732161 9.991809 7.243489 5.377649 42 H 11.087141 12.184174 13.834930 11.494823 9.443015 43 H 9.714826 11.114500 13.068580 11.478639 9.188307 44 H 5.966185 7.011671 8.965337 8.253336 6.074622 45 H 4.771198 5.428215 7.243911 6.627297 4.575060 46 H 5.814041 6.860935 8.424835 6.308796 3.967872 47 H 5.432706 7.011884 8.900534 7.515454 5.117094 48 H 6.732086 8.111672 9.907497 8.018167 5.634703 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523854 6.455230 6.092837 4.758843 4.400456 47 H 4.916990 6.925779 6.014493 4.911586 4.844833 48 H 3.563052 5.188489 4.586297 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717143658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173084681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000225 -0.000003025 -0.000001879 2 9 -0.000000402 -0.000001620 -0.000000956 3 9 0.000002221 0.000002628 0.000001230 4 8 0.000000662 0.000000762 0.000000215 5 7 -0.000002035 0.000001113 0.000000635 6 7 -0.000001979 0.000001277 0.000001403 7 7 -0.000003078 0.000002183 0.000001727 8 7 0.000000293 -0.000000864 -0.000000625 9 7 0.000000069 0.000001979 0.000001172 10 6 -0.000002731 0.000002161 0.000002165 11 6 -0.000002439 0.000001091 0.000001166 12 6 -0.000001506 -0.000000551 -0.000000051 13 6 0.000000188 -0.000000080 -0.000000196 14 6 0.000000772 -0.000001310 -0.000000916 15 6 0.000002302 -0.000001042 -0.000001051 16 6 0.000000380 -0.000001711 -0.000001133 17 6 -0.000000381 -0.000002498 -0.000001663 18 6 0.000000098 -0.000001457 -0.000000805 19 6 0.000000264 0.000001305 0.000001000 20 6 0.000000028 -0.000000664 -0.000000403 21 6 -0.000000711 -0.000001036 -0.000000696 22 6 -0.000000579 -0.000000416 -0.000000151 23 6 -0.000000091 0.000000758 0.000000442 24 6 0.000000750 0.000001091 0.000000466 25 6 0.000000739 0.000000391 0.000000141 26 6 0.000000469 0.000000196 0.000000054 27 6 0.000001279 0.000001258 0.000000533 28 6 0.000001269 0.000001607 0.000000933 29 6 0.000001195 0.000000887 0.000000275 30 6 0.000000526 -0.000000228 -0.000000227 31 6 -0.000000013 -0.000000509 -0.000000272 32 1 -0.000002940 0.000003076 0.000002504 33 1 -0.000002224 0.000000692 0.000000959 34 1 0.000000590 0.000000355 0.000000334 35 1 0.000000332 -0.000001951 -0.000001341 36 1 -0.000000659 -0.000003159 -0.000001850 37 1 -0.000001299 -0.000001876 -0.000000963 38 1 -0.000001225 -0.000000688 -0.000000213 39 1 0.000001375 0.000001897 0.000000987 40 1 0.000001318 0.000000689 0.000000204 41 1 0.000001437 0.000001860 0.000000910 42 1 0.000001353 0.000001158 0.000000510 43 1 0.000000137 -0.000000803 -0.000000541 44 1 -0.000001852 -0.000000999 -0.000000388 45 1 -0.000001705 -0.000000576 -0.000000040 46 1 0.000002709 -0.000000429 -0.000000772 47 1 0.000002716 -0.000001959 -0.000001741 48 1 0.000002600 -0.000000959 -0.000001094 ------------------------------------------------------------------- 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 0.000000277 RMS 0.000000055 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= 1.96D-11 DEPred=-1.05D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00301 0.00336 0.00469 0.00683 Eigenvalues --- 0.00875 0.00965 0.01490 0.01582 0.01654 Eigenvalues --- 0.01808 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02267 0.02289 0.02430 Eigenvalues --- 0.02489 0.02584 0.02927 0.03368 0.04685 Eigenvalues --- 0.04807 0.04904 0.05273 0.05457 0.05553 Eigenvalues --- 0.05636 0.06046 0.06382 0.06720 0.07252 Eigenvalues --- 0.07293 0.08484 0.08497 0.09352 0.12691 Eigenvalues --- 0.14975 0.15698 0.15734 0.15905 0.15979 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16018 0.16096 0.16146 0.16931 0.18512 Eigenvalues --- 0.19290 0.20591 0.21292 0.22010 0.22136 Eigenvalues --- 0.22645 0.22956 0.23394 0.23719 0.23965 Eigenvalues --- 0.24235 0.24731 0.24949 0.24986 0.25006 Eigenvalues --- 0.25198 0.25491 0.25834 0.26103 0.26929 Eigenvalues --- 0.27957 0.29593 0.29673 0.30178 0.30567 Eigenvalues --- 0.31857 0.33566 0.34388 0.34472 0.34584 Eigenvalues --- 0.34612 0.34801 0.34894 0.34984 0.35293 Eigenvalues --- 0.35361 0.35390 0.35412 0.35431 0.35453 Eigenvalues --- 0.35668 0.35916 0.36006 0.36594 0.37211 Eigenvalues --- 0.40804 0.41412 0.42269 0.42303 0.42686 Eigenvalues --- 0.42935 0.43765 0.45376 0.46249 0.46505 Eigenvalues --- 0.46829 0.46975 0.47154 0.47306 0.47684 Eigenvalues --- 0.47953 0.48272 0.49509 0.51448 0.52282 Eigenvalues --- 0.52732 0.54207 0.54835 0.56022 0.59491 Eigenvalues --- 0.63889 0.67540 1.25756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.34439740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41478057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.446621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984133 6.706140 2 9 0 -2.014574 10.796675 2.824239 3 9 0 2.463411 9.476740 0.054003 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083135 11.159728 5.095710 6 7 0 2.108405 10.875179 5.925195 7 7 0 2.701504 12.489248 4.454491 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815039 4.264638 11.912756 10 6 0 3.051151 11.699303 5.502509 11 6 0 1.454737 12.114439 4.224619 12 6 0 -0.144501 10.404036 5.144508 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321920 4.372470 15 6 0 -1.376571 7.099658 3.447252 16 6 0 -1.519660 7.874142 5.799958 17 6 0 -2.201428 7.296651 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016165 4.736815 11.211172 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089838 6.417469 10.052387 22 6 0 0.857303 5.853096 10.892013 23 6 0 2.034605 5.316318 10.349437 24 6 0 2.251951 5.351324 8.964666 25 6 0 1.295235 5.915003 8.134223 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203453 9.323689 2.033172 28 6 0 1.350291 9.800758 0.738573 29 6 0 0.393815 10.599938 0.128339 30 6 0 -0.749693 10.926431 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024240 11.735314 5.973462 33 1 0 0.793857 12.501164 3.462047 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242558 8.956602 4.125283 36 1 0 -2.739556 7.104311 8.979501 37 1 0 -0.985690 6.852011 10.484582 38 1 0 0.697519 5.832679 11.965098 39 1 0 3.163966 4.934994 8.549189 40 1 0 1.454676 5.937264 7.061541 41 1 0 1.972484 8.706367 2.480780 42 1 0 0.542978 10.955984 -0.885297 43 1 0 -1.530232 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873910 45 1 0 -0.276668 10.078842 6.177619 46 1 0 -0.498250 6.482898 3.650942 47 1 0 -2.273617 6.494574 3.601252 48 1 0 -1.346436 7.412661 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414144 3.858392 5.491486 2.827690 0.000000 6 N 5.917568 5.159558 6.045871 3.047683 1.349144 7 N 7.604049 5.269147 5.338182 4.416144 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351258 9 N 9.344871 12.619550 13.023937 8.918963 10.073613 10 C 7.198118 5.800814 5.913666 3.990305 2.080796 11 C 6.559098 3.966571 5.036756 3.752920 1.344753 12 C 4.052491 3.005826 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302184 9.520448 4.940415 5.874490 18 C 2.541750 6.310322 8.754661 4.026179 5.293011 19 C 8.184144 11.505255 12.134861 7.886120 9.076855 20 C 3.979980 7.583737 9.424506 4.683723 5.987626 21 C 4.700483 8.667651 10.763173 5.996310 6.959421 22 C 6.075093 9.888156 11.540054 6.874731 7.861836 23 C 6.759627 10.151786 11.112558 6.676678 7.915325 24 C 6.290318 9.249861 9.821593 5.529574 7.076193 25 C 4.973019 7.936087 8.907331 4.400389 6.065037 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033659 4.571960 29 C 7.848388 3.620348 2.355913 4.946493 5.046118 30 C 6.926490 2.346925 3.614112 4.796912 4.628838 31 C 5.593848 1.355670 4.073099 3.684500 3.622585 32 H 7.992783 6.875022 6.525132 4.707908 3.122795 33 H 6.729543 3.346546 4.852764 4.245510 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236106 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214319 10.600179 6.001775 6.792879 37 H 4.426913 8.677547 11.295241 6.500007 7.202527 38 H 6.776695 10.749512 12.580609 7.893523 8.701416 39 H 7.115673 9.692865 9.658489 5.725154 7.416447 40 H 4.911194 7.321496 7.915240 3.567414 5.592554 41 H 6.561700 4.514862 2.593015 2.248478 3.694290 42 H 8.887208 4.508560 2.599714 5.991349 6.008805 43 H 7.368379 2.559783 4.514116 5.766954 5.365663 44 H 4.108957 2.313024 6.127859 3.364892 2.072417 45 H 3.472615 3.844575 6.735669 2.717857 2.046437 46 H 4.221857 4.646649 5.538276 2.603946 5.144014 47 H 3.518550 4.379375 6.626894 3.933198 5.938422 48 H 4.646044 3.475289 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428083 6.389144 0.000000 9 N 9.080900 11.158400 7.616915 0.000000 10 C 1.321595 1.358164 5.708379 9.846270 0.000000 11 C 2.203408 1.322025 5.621236 11.238232 2.086595 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268516 4.342281 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704368 6.833221 3.156384 10.327387 6.707126 16 C 4.710070 6.397476 1.304278 8.879968 5.967633 17 C 5.995479 8.000922 2.305009 7.760191 7.315948 18 C 5.206138 7.320032 1.376169 6.856137 6.510281 19 C 8.151386 10.288439 6.471240 1.163345 9.003682 20 C 5.573491 7.803278 2.454857 5.389480 6.795805 21 C 6.460431 8.717484 3.724406 4.831534 7.646239 22 C 7.173274 9.427687 4.867728 3.509034 8.248506 23 C 7.104949 9.308387 5.075074 2.592286 8.078896 24 C 6.306502 8.455397 4.238823 3.509326 7.274757 25 C 5.490391 7.664118 2.858259 4.832229 6.592972 26 C 3.957620 4.230530 4.394417 11.253337 4.541642 27 C 4.286479 4.257664 5.157168 11.402656 4.592803 28 C 5.350716 4.781401 6.512092 12.711648 5.403007 29 C 6.051372 5.254570 7.186048 13.809898 6.095223 30 C 5.823460 5.228189 6.663107 13.695452 6.055963 31 C 4.846477 4.735933 5.331369 12.482961 5.329584 32 H 2.100616 2.150656 6.333955 9.546202 1.081664 33 H 3.230938 2.150396 6.103623 12.181231 3.146720 34 H 3.242448 4.990823 1.872159 8.084274 4.356842 35 H 5.084437 6.085368 3.317765 10.924914 6.119029 36 H 6.859370 8.892603 3.348997 7.722075 8.169193 37 H 6.822559 9.040787 4.065990 5.637480 8.038244 38 H 7.993612 10.234016 5.828127 3.490047 9.040017 39 H 6.579161 8.605067 4.881075 3.490968 7.419626 40 H 5.108977 7.160990 2.511433 5.648299 6.179029 41 H 4.072617 4.328647 4.902460 10.587075 4.387714 42 H 6.988554 5.960157 8.262370 14.807791 6.902719 43 H 6.628563 5.918239 7.425753 14.614155 6.840101 44 H 3.262608 3.967645 4.052722 10.891572 4.125042 45 H 2.527141 4.201039 2.745385 9.134487 3.762452 46 H 5.590976 6.852763 2.959199 9.580330 6.575518 47 H 6.617592 7.836833 3.472902 10.541606 7.684864 48 H 6.029053 6.810069 4.157567 11.271057 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732611 4.781331 3.914692 4.691865 18 C 6.619172 4.331635 4.226597 3.661970 4.345315 19 C 10.280045 8.883221 8.850712 8.889016 9.228089 20 C 7.320533 5.299245 5.225586 4.916119 5.463735 21 C 8.294822 6.323210 6.462133 6.129663 6.763792 22 C 9.165996 7.399221 7.522830 7.323895 7.872012 23 C 9.168647 7.597675 7.555121 7.514636 7.902948 24 C 8.297187 6.772480 6.532924 6.569593 6.831157 25 C 7.330992 5.582352 5.284283 5.209800 5.523554 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691547 3.804255 4.784204 4.697730 29 C 4.494305 5.048774 4.347008 5.135728 5.138230 30 C 4.200966 4.366715 3.844401 4.425720 4.666322 31 C 3.552306 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363965 2.663329 1.921355 2.472349 3.049194 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.080989 5.685919 5.840155 4.953272 5.697678 37 H 8.534398 6.468451 6.753672 6.299217 7.052526 38 H 9.997444 8.253893 8.482751 8.257865 8.857809 39 H 8.553818 7.242115 6.880429 7.045116 7.164636 40 H 6.797472 5.117073 4.578751 4.582208 4.736054 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318323 6.093917 5.431328 6.189492 6.109575 43 H 4.864512 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202178 6.705160 27 C 4.868799 7.214354 6.516003 10.419263 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693169 29 C 6.577127 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201849 7.933824 12.641745 9.044876 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758223 7.926032 7.030333 8.799364 7.104470 33 H 5.676929 7.564177 7.156226 11.192529 8.008403 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236388 9.647091 6.839884 42 H 7.644924 10.048567 9.603978 13.824590 10.567638 43 H 6.510053 8.765631 8.639021 13.542158 9.826065 44 H 3.359455 5.080235 4.953286 9.799770 6.063459 45 H 2.558976 3.872412 3.486077 8.044667 4.415513 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421028 9.433049 5.596886 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949289 7.849513 6.649637 27 C 8.627081 9.520709 9.268770 8.057583 6.989305 28 C 10.013379 10.905018 10.627662 9.395694 8.354505 29 C 10.780246 11.773020 11.622378 10.444199 9.319621 30 C 10.267453 11.363583 11.376930 10.291428 9.073737 31 C 8.911873 10.034648 10.110801 9.076654 7.824029 32 H 7.864016 8.295910 8.019433 7.269363 6.781767 33 H 9.012483 9.970217 10.029836 9.139205 8.090619 34 H 5.029980 5.920664 5.768062 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568084 7.305833 6.341277 42 H 11.858816 12.839132 12.658990 11.461003 10.359977 43 H 11.003261 12.152269 12.248429 11.207984 9.956725 44 H 7.009027 8.164338 8.484998 7.726758 6.498035 45 H 5.334266 6.431822 6.740006 6.042431 4.861762 46 H 6.414794 7.393733 7.255763 6.089313 4.861985 47 H 6.811166 7.960487 8.092408 7.110134 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507775 5.412825 6.188423 6.973846 7.048275 33 H 3.029091 3.507963 3.875451 3.858536 3.417126 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101933 36 H 7.271822 8.290021 9.587001 10.019007 9.199505 37 H 8.272374 9.073470 10.446846 11.099628 10.461877 38 H 9.975327 10.539747 11.925042 12.764319 12.310585 39 H 8.075405 8.097082 9.379275 10.520268 10.510323 40 H 5.840400 6.067577 7.410628 8.422306 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907717 4.960107 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685521 4.786146 5.491314 5.257805 47 H 4.009232 4.748977 5.679657 6.002527 5.433625 48 H 2.665100 3.207613 3.966970 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984728 4.935565 0.000000 35 H 2.822147 7.099984 4.714193 3.478507 0.000000 36 H 7.829286 8.731059 8.488424 5.171715 5.219332 37 H 9.082417 8.324436 9.186714 5.558866 6.815402 38 H 10.966864 9.044770 10.806472 6.942926 8.936758 39 H 9.374399 7.322485 9.420370 4.961585 8.060694 40 H 7.073844 6.434591 7.515173 2.703152 5.604244 41 H 3.371245 5.057969 4.092985 3.176183 4.531400 42 H 3.392061 7.731050 4.620598 6.934214 6.071462 43 H 2.137768 7.852773 3.940811 6.552824 4.572769 44 H 2.797188 5.163290 2.684543 3.641789 2.565129 45 H 4.096347 4.613392 3.793152 2.552762 3.055524 46 H 4.260153 7.309918 6.158308 2.615795 3.063792 47 H 4.433395 8.529698 6.745955 3.862673 2.517371 48 H 3.079702 7.765090 5.621469 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991792 7.243513 5.377679 42 H 11.087140 12.184152 13.834912 11.494844 9.443039 43 H 9.714820 11.114477 13.068564 11.478657 9.188326 44 H 5.966162 7.011628 8.965308 8.253365 6.074654 45 H 4.771184 5.428174 7.243884 6.627329 4.575100 46 H 5.814048 6.860938 8.424834 6.308777 3.967849 47 H 5.432719 7.011900 8.900543 7.515430 5.117066 48 H 6.732093 8.111673 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509638 0.000000 45 H 4.539712 7.164215 6.067574 1.773178 0.000000 46 H 3.523865 6.455240 6.092841 4.758838 4.400456 47 H 4.916997 6.925786 6.014494 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717429305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173370076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000017 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 -0.000003001 -0.000001858 2 9 -0.000000508 -0.000001570 -0.000000933 3 9 0.000002137 0.000002623 0.000001285 4 8 0.000000666 0.000000741 0.000000407 5 7 -0.000002088 0.000000597 0.000000939 6 7 -0.000002352 0.000001550 0.000001249 7 7 -0.000002636 0.000002232 0.000001890 8 7 0.000000359 -0.000000857 -0.000000690 9 7 0.000000070 0.000001980 0.000001181 10 6 -0.000002748 0.000002264 0.000001951 11 6 -0.000002423 0.000000991 0.000001196 12 6 -0.000001330 -0.000000278 0.000000029 13 6 -0.000000011 -0.000000132 -0.000000133 14 6 0.000000803 -0.000001231 -0.000001000 15 6 0.000002266 -0.000001167 -0.000001169 16 6 0.000000517 -0.000001715 -0.000001030 17 6 -0.000000324 -0.000002588 -0.000001535 18 6 0.000000054 -0.000001379 -0.000000917 19 6 0.000000319 0.000001270 0.000001064 20 6 0.000000010 -0.000000678 -0.000000508 21 6 -0.000000700 -0.000001093 -0.000000565 22 6 -0.000000868 -0.000000322 -0.000000082 23 6 0.000000068 0.000000697 0.000000332 24 6 0.000000807 0.000001113 0.000000422 25 6 0.000000708 0.000000463 0.000000120 26 6 0.000000547 0.000000145 0.000000017 27 6 0.000001127 0.000001248 0.000000661 28 6 0.000001455 0.000001613 0.000000717 29 6 0.000001136 0.000000865 0.000000342 30 6 0.000000413 -0.000000208 -0.000000161 31 6 0.000000194 -0.000000524 -0.000000403 32 1 -0.000003000 0.000003058 0.000002490 33 1 -0.000002310 0.000000736 0.000000807 34 1 0.000000559 0.000000477 0.000000151 35 1 0.000000360 -0.000001988 -0.000001318 36 1 -0.000000740 -0.000003140 -0.000001892 37 1 -0.000001293 -0.000001935 -0.000000958 38 1 -0.000001233 -0.000000726 -0.000000190 39 1 0.000001410 0.000001934 0.000000982 40 1 0.000001355 0.000000711 0.000000232 41 1 0.000001464 0.000001846 0.000000912 42 1 0.000001370 0.000001156 0.000000482 43 1 0.000000163 -0.000000803 -0.000000543 44 1 -0.000001830 -0.000001023 -0.000000277 45 1 -0.000001692 -0.000000655 -0.000000137 46 1 0.000002714 -0.000000422 -0.000000760 47 1 0.000002731 -0.000001920 -0.000001719 48 1 0.000002597 -0.000000957 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000048 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= 0.00D+00 DEPred=-1.45D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00279 0.00321 0.00434 0.00801 Eigenvalues --- 0.00865 0.00963 0.01475 0.01591 0.01655 Eigenvalues --- 0.01809 0.01903 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02236 0.02242 0.02265 0.02292 0.02435 Eigenvalues --- 0.02487 0.02563 0.02922 0.03372 0.04682 Eigenvalues --- 0.04809 0.04896 0.05278 0.05490 0.05560 Eigenvalues --- 0.05636 0.06059 0.06350 0.06746 0.07276 Eigenvalues --- 0.07370 0.08476 0.08515 0.09363 0.12729 Eigenvalues --- 0.15225 0.15718 0.15745 0.15921 0.15982 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16017 Eigenvalues --- 0.16019 0.16101 0.16151 0.16989 0.18527 Eigenvalues --- 0.19397 0.20543 0.21338 0.22015 0.22078 Eigenvalues --- 0.22590 0.22949 0.23428 0.23708 0.23981 Eigenvalues --- 0.24234 0.24731 0.24946 0.24981 0.25015 Eigenvalues --- 0.25209 0.25488 0.25833 0.26116 0.27032 Eigenvalues --- 0.28042 0.29612 0.29683 0.30179 0.30583 Eigenvalues --- 0.31919 0.33570 0.34392 0.34472 0.34590 Eigenvalues --- 0.34611 0.34802 0.34903 0.34988 0.35293 Eigenvalues --- 0.35362 0.35389 0.35409 0.35432 0.35455 Eigenvalues --- 0.35669 0.35916 0.36018 0.36592 0.37217 Eigenvalues --- 0.41154 0.41412 0.42240 0.42327 0.42672 Eigenvalues --- 0.43096 0.43837 0.45377 0.46180 0.46522 Eigenvalues --- 0.46838 0.46967 0.47149 0.47355 0.47703 Eigenvalues --- 0.47974 0.48340 0.49494 0.51609 0.52324 Eigenvalues --- 0.52723 0.54218 0.54727 0.56033 0.59502 Eigenvalues --- 0.64142 0.67626 1.25855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.05006593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08813118D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25114 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91675 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 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0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.564894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995483 7.984117 6.706134 2 9 0 -2.014574 10.796696 2.824244 3 9 0 2.463376 9.476707 0.053978 4 8 0 1.049180 8.394207 4.507032 5 7 0 1.083152 11.159716 5.095718 6 7 0 2.108394 10.875171 5.925237 7 7 0 2.701559 12.489194 4.454509 8 7 0 -0.529407 7.361520 6.476529 9 7 0 3.815052 4.264673 11.912763 10 6 0 3.051166 11.699269 5.502556 11 6 0 1.454792 12.114399 4.224613 12 6 0 -0.144497 10.404045 5.144506 13 6 0 -0.084158 9.167643 4.204674 14 6 0 -1.387677 8.321932 4.372471 15 6 0 -1.376585 7.099670 3.447250 16 6 0 -1.519662 7.874150 5.799958 17 6 0 -2.201435 7.296632 8.061830 18 6 0 -0.888156 7.035744 7.764554 19 6 0 3.016177 4.736844 11.211176 20 6 0 0.111805 6.450764 8.664152 21 6 0 -0.089864 6.417421 10.052380 22 6 0 0.857280 5.853056 10.892008 23 6 0 2.034613 5.316340 10.349439 24 6 0 2.251987 5.351399 8.964674 25 6 0 1.295267 5.915069 8.134228 26 6 0 0.062666 9.644588 2.768706 27 6 0 1.203434 9.323679 2.033158 28 6 0 1.350266 9.800741 0.738555 29 6 0 0.393793 10.599926 0.128326 30 6 0 -0.749707 10.926434 0.851598 31 6 0 -0.894284 10.448277 2.144982 32 1 0 4.024243 11.735276 5.973535 33 1 0 0.793940 12.501116 3.462013 34 1 0 0.850294 7.942225 5.352171 35 1 0 -2.242563 8.956616 4.125289 36 1 0 -2.739567 7.104281 8.979488 37 1 0 -0.985741 6.851914 10.484571 38 1 0 0.697474 5.832597 11.965088 39 1 0 3.164027 4.935117 8.549202 40 1 0 1.454730 5.937369 7.061551 41 1 0 1.972462 8.706352 2.480763 42 1 0 0.542950 10.955966 -0.885313 43 1 0 -1.530244 11.547973 0.425599 44 1 0 -0.974810 11.057169 4.873907 45 1 0 -0.276672 10.078849 6.177614 46 1 0 -0.498264 6.482908 3.650935 47 1 0 -2.273631 6.494588 3.601256 48 1 0 -1.346456 7.412675 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893041 0.000000 3 F 8.733737 5.428516 0.000000 4 O 4.622069 4.241499 4.795983 0.000000 5 N 5.414161 3.858404 5.491510 2.827675 0.000000 6 N 5.917564 5.159572 6.045941 3.047691 1.349144 7 N 7.604066 5.269177 5.338210 4.416111 2.190411 8 N 2.553796 5.229277 7.394588 2.727141 4.351239 9 N 9.344872 12.619550 13.023944 8.918966 10.073579 10 C 7.198119 5.800837 5.913737 3.990295 2.080796 11 C 6.559126 3.966595 5.036751 3.752880 1.344753 12 C 4.052513 3.005824 5.794345 2.422950 1.442408 13 C 4.016697 2.878525 4.879931 1.405019 2.474859 14 C 2.853970 2.985710 5.900296 2.441639 3.831593 15 C 3.744783 3.803047 5.648885 2.946744 5.025109 16 C 1.735309 4.200129 7.172801 2.922510 4.250357 17 C 1.714952 6.302195 9.520446 4.940420 5.874500 18 C 2.541750 6.310328 8.754659 4.026182 5.293003 19 C 8.184146 11.505255 12.134866 7.886123 9.076822 20 C 3.979980 7.583741 9.424506 4.683725 5.987609 21 C 4.700481 8.667671 10.763193 5.996332 6.959442 22 C 6.075092 9.888171 11.540073 6.874750 7.861847 23 C 6.759628 10.151787 11.112561 6.676681 7.915296 24 C 6.290321 9.249847 9.821576 5.529556 7.076124 25 C 4.973022 7.936073 8.907311 4.400368 6.064970 26 C 5.254786 2.375997 3.627857 2.357634 2.958376 27 C 6.423553 3.626454 2.351176 2.647218 3.572783 28 C 7.602477 4.082178 1.346350 4.033659 4.571983 29 C 7.848389 3.620348 2.355913 4.946493 5.046143 30 C 6.926496 2.346925 3.614113 4.796913 4.628861 31 C 5.593857 1.355670 4.073099 3.684500 3.622602 32 H 7.992774 6.875047 6.525228 4.707905 3.122794 33 H 6.729586 3.346572 4.852708 4.245458 2.133539 34 H 4.077373 4.769265 5.746957 0.978827 3.236084 35 H 2.858917 2.265080 6.244352 3.361191 4.105577 36 H 2.451070 7.214331 10.600178 6.001781 6.792894 37 H 4.426910 8.677581 11.295275 6.500042 7.202584 38 H 6.776693 10.749535 12.580640 7.893551 8.701448 39 H 7.115677 9.692840 9.658456 5.725121 7.416348 40 H 4.911201 7.321469 7.915198 3.567365 5.592448 41 H 6.561697 4.514862 2.593015 2.248478 3.694301 42 H 8.887208 4.508560 2.599714 5.991349 6.008832 43 H 7.368386 2.559783 4.514116 5.766954 5.365686 44 H 4.108993 2.313023 6.127863 3.364892 2.072420 45 H 3.472631 3.844567 6.735679 2.717857 2.046435 46 H 4.221845 4.646652 5.538253 2.603949 5.144007 47 H 3.518527 4.379382 6.626874 3.933199 5.938420 48 H 4.646032 3.475294 4.927526 3.337752 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428054 6.389112 0.000000 9 N 9.080850 11.158322 7.616917 0.000000 10 C 1.321595 1.358164 5.708344 9.846192 0.000000 11 C 2.203407 1.322025 5.621213 11.238179 2.086595 12 C 2.430436 3.594993 3.343561 9.958876 3.466708 13 C 3.268528 4.342274 2.936265 9.932653 4.233661 14 C 4.599199 5.839063 2.466998 10.019269 5.690942 15 C 5.704376 6.833213 3.156391 10.327401 6.707128 16 C 4.710055 6.397466 1.304278 8.879971 5.967617 17 C 5.995465 8.000926 2.305009 7.760192 7.315935 18 C 5.206112 7.320011 1.376169 6.856138 6.510250 19 C 8.151336 10.288366 6.471242 1.163345 9.003607 20 C 5.573455 7.803240 2.454857 5.389481 6.795758 21 C 6.460433 8.717490 3.724411 4.831533 7.646234 22 C 7.173266 9.427677 4.867732 3.509034 8.248487 23 C 7.104901 9.308322 5.075076 2.592286 8.078827 24 C 6.306414 8.455283 4.238821 3.509327 7.274641 25 C 5.490303 7.664014 2.858256 4.832230 6.592863 26 C 3.957654 4.230541 4.394417 11.253340 4.541672 27 C 4.286533 4.257677 5.157165 11.402661 4.592850 28 C 5.350778 4.781432 6.512089 12.711653 5.403071 29 C 6.051429 5.254615 7.186045 13.809902 6.095288 30 C 5.823503 5.228234 6.663107 13.695454 6.056016 31 C 4.846508 4.735963 5.331370 12.482962 5.329621 32 H 2.100616 2.150657 6.333914 9.546103 1.081664 33 H 3.230938 2.150396 6.103605 12.181185 3.146720 34 H 3.242437 4.990782 1.872158 8.084278 4.356815 35 H 5.084437 6.085379 3.317765 10.924916 6.119034 36 H 6.859358 8.892614 3.348998 7.722079 8.169183 37 H 6.822595 9.040838 4.065999 5.637479 8.038280 38 H 7.993626 10.234034 5.828132 3.490046 9.040024 39 H 6.579042 8.604909 4.881071 3.490970 7.419470 40 H 5.108853 7.160842 2.511426 5.648299 6.178881 41 H 4.072672 4.328643 4.902456 10.587081 4.387755 42 H 6.988615 5.960208 8.262367 14.807795 6.902791 43 H 6.628602 5.918291 7.425753 14.614157 6.840153 44 H 3.262601 3.967654 4.052727 10.891569 4.125042 45 H 2.527126 4.201038 2.745378 9.134483 3.762442 46 H 5.590983 6.852742 2.959208 9.580348 6.575513 47 H 6.617594 7.836827 3.472907 10.541619 7.684862 48 H 6.029071 6.810069 4.157574 11.271073 6.880236 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324476 1.554225 0.000000 14 C 4.741762 2.544942 1.562864 0.000000 15 C 5.811067 3.913772 2.553540 1.532997 0.000000 16 C 5.413761 2.953145 2.505739 1.501882 2.481033 17 C 7.162619 4.732630 4.781338 3.914692 4.691856 18 C 6.619164 4.331643 4.226601 3.661971 4.345315 19 C 10.279996 8.883215 8.850714 8.889020 9.228101 20 C 7.320511 5.299247 5.225589 4.916120 5.463739 21 C 8.294842 6.323242 6.462154 6.129670 6.763790 22 C 9.166002 7.399245 7.522847 7.323902 7.872014 23 C 9.168604 7.597670 7.555122 7.514639 7.902958 24 C 8.297100 6.772448 6.532908 6.569593 6.831175 25 C 7.330910 5.582317 5.284264 5.209798 5.523571 26 C 3.187107 2.502822 1.520209 2.534753 3.001411 27 C 3.557215 3.558735 2.529371 3.631767 3.688139 28 C 4.185277 4.691556 3.804256 4.784198 4.697715 29 C 4.494320 5.048780 4.347008 5.135723 5.138218 30 C 4.200989 4.366719 3.844401 4.425719 4.666317 31 C 3.552321 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453970 5.157574 6.595695 7.552476 33 H 1.080664 2.847657 3.526279 4.801454 5.821255 34 H 4.363925 2.663323 1.921354 2.472348 3.049198 35 H 4.863321 2.745129 2.170149 1.093048 2.158218 36 H 8.081013 5.685941 5.840164 4.953271 5.697666 37 H 8.534462 6.468510 6.753708 6.299228 7.052519 38 H 9.997477 8.253932 8.482778 8.257874 8.857808 39 H 8.553692 7.242061 6.880400 7.045112 7.164660 40 H 6.797347 5.117009 4.578711 4.582202 4.736081 41 H 3.863131 3.802526 2.722930 3.875161 3.838182 42 H 5.318342 6.093925 5.431328 6.189487 6.109561 43 H 4.864543 5.049450 4.694522 5.099555 5.379720 44 H 2.728055 1.090511 2.193500 2.811302 4.225940 45 H 3.309932 1.091117 2.181709 2.753113 4.188102 46 H 5.988090 4.210845 2.772347 2.166489 1.092396 47 H 6.772887 4.711548 3.507581 2.172296 1.092947 48 H 5.768981 4.233603 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610172 5.692799 0.000000 20 C 3.590448 2.535619 1.466765 4.226137 0.000000 21 C 4.716935 3.032167 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263867 1.428941 2.797196 24 C 5.532181 4.942876 3.760027 2.451212 2.424726 25 C 4.148571 3.760437 2.481916 3.717170 1.402986 26 C 3.850545 6.217411 5.715647 10.202180 6.705162 27 C 4.868795 7.214356 6.516003 10.419266 7.308582 28 C 6.129114 8.515603 7.875303 11.751345 8.693170 29 C 6.577125 8.977050 8.524011 12.809457 9.495018 30 C 5.864771 8.201855 7.933827 12.641747 9.044878 31 C 4.513987 6.830124 6.574573 11.406492 7.713099 32 H 6.758202 7.926007 7.030292 8.799269 7.104410 33 H 5.676932 7.564207 7.156228 11.192488 8.008390 34 H 2.412848 4.131839 3.108619 7.020930 3.706621 35 H 2.121046 4.272423 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942252 37 H 4.824483 2.746882 2.727968 4.584411 2.163205 38 H 6.862394 5.077647 4.648254 2.673096 3.409006 39 H 6.175208 5.882386 4.631251 2.673440 3.409759 40 H 3.766928 4.026872 2.681372 4.593339 2.152986 41 H 4.889228 7.110347 6.236387 9.647096 6.839884 42 H 7.644920 10.048569 9.603979 13.824594 10.567640 43 H 6.510055 8.765638 8.639025 13.542160 9.826068 44 H 3.359471 5.080265 4.953303 9.799768 6.063468 45 H 2.558973 3.872429 3.486083 8.044664 4.415516 46 H 2.756285 4.797805 4.168874 8.518057 5.050303 47 H 2.702952 4.532682 4.421023 9.433060 5.596887 48 H 3.435156 5.726850 5.396926 10.189372 6.502846 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403054 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968048 8.999731 8.949292 7.849498 6.649620 27 C 8.627102 9.520728 9.268773 8.057567 6.989285 28 C 10.013399 10.905038 10.627665 9.395678 8.354487 29 C 10.780266 11.773038 11.622380 10.444183 9.319603 30 C 10.267473 11.363600 11.376932 10.291413 9.073721 31 C 8.911894 10.034665 10.110803 9.076640 7.824013 32 H 7.863996 8.295875 8.019345 7.269229 6.781645 33 H 9.012513 9.970232 10.029801 9.139126 8.090546 34 H 5.030000 5.920681 5.768065 4.661255 3.470908 35 H 6.797944 8.064093 8.383669 7.524508 6.151329 36 H 2.940034 4.261526 5.278854 5.290409 4.290522 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159812 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174460 8.951758 8.568087 7.305816 6.341256 42 H 11.858836 12.839150 12.658993 11.460987 10.359959 43 H 11.003280 12.152286 12.248431 11.207970 9.956710 44 H 7.009064 8.164366 8.484998 7.726733 6.498010 45 H 5.334301 6.431849 6.740004 6.042400 4.861727 46 H 6.414794 7.393737 7.255778 6.089336 4.862008 47 H 6.811153 7.960479 8.092417 7.110158 5.798338 48 H 7.818128 8.910506 8.888997 7.764535 6.488365 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827352 2.431606 1.387775 0.000000 30 C 2.445074 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507812 5.412886 6.188505 6.973926 7.048338 33 H 3.029057 3.507908 3.875403 3.858511 3.417124 34 H 3.192599 3.612336 4.998950 5.878803 5.632110 35 H 2.761829 4.048041 5.009085 5.062267 4.101933 36 H 7.271828 8.290023 9.587002 10.019009 9.199511 37 H 8.272409 9.073505 10.446882 11.099663 10.461912 38 H 9.975355 10.539776 11.925072 12.764348 12.310613 39 H 8.075375 8.097050 9.379244 10.520238 10.510295 40 H 5.840363 6.067535 7.410589 8.422270 8.265219 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150175 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907721 4.960109 4.030724 45 H 3.453171 4.465144 5.683981 6.108595 5.413744 46 H 3.330043 3.685506 4.786129 5.491299 5.257797 47 H 4.009229 4.748964 5.679642 6.002515 5.433620 48 H 2.665098 3.207601 3.966955 4.283588 3.886032 31 32 33 34 35 31 C 0.000000 32 H 6.364439 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428308 4.984704 4.935520 0.000000 35 H 2.822148 7.099987 4.714208 3.478505 0.000000 36 H 7.829295 8.731036 8.488464 5.171720 5.219331 37 H 9.082452 8.324458 9.186788 5.558897 6.815413 38 H 10.966890 9.044762 10.806514 6.942951 8.936765 39 H 9.374372 7.322308 9.420252 4.961559 8.060687 40 H 7.073812 6.434430 7.515058 2.703104 5.604237 41 H 3.371245 5.058027 4.092921 3.176183 4.531395 42 H 3.392061 7.731140 4.620577 6.934212 6.071459 43 H 2.137768 7.852833 3.940827 6.552823 4.572770 44 H 2.797189 5.163287 2.684567 3.641787 2.565141 45 H 4.096345 4.613379 3.793162 2.552758 3.055515 46 H 4.260150 7.309918 6.158271 2.615802 3.063792 47 H 4.433395 8.529697 6.745944 3.862676 2.517371 48 H 3.079700 7.765110 5.621446 3.717443 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726969 2.462550 0.000000 39 H 6.304192 4.963904 4.307857 0.000000 40 H 4.757341 4.302251 4.962770 2.477762 0.000000 41 H 8.185554 8.732174 9.991822 7.243479 5.377633 42 H 11.087141 12.184187 13.834941 11.494813 9.443003 43 H 9.714828 11.114512 13.068590 11.478630 9.188297 44 H 5.966195 7.011693 8.965352 8.253319 6.074603 45 H 4.771205 5.428237 7.243926 6.627278 4.575036 46 H 5.814037 6.860932 8.424835 6.308807 3.967884 47 H 5.432698 7.011873 8.900527 7.515467 5.117110 48 H 6.732082 8.111671 9.907498 8.018175 5.634711 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465411 5.956715 4.509638 0.000000 45 H 4.539721 7.164221 6.067573 1.773178 0.000000 46 H 3.523846 6.455224 6.092836 4.758846 4.400454 47 H 4.916982 6.925773 6.014492 4.911590 4.844831 48 H 3.563045 5.188483 4.586296 4.420287 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327116 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715368730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171309973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000031 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000003068 -0.000001830 2 9 -0.000000277 -0.000001660 -0.000000988 3 9 0.000002361 0.000002609 0.000001137 4 8 0.000000739 0.000000725 0.000000016 5 7 -0.000002308 0.000001276 0.000000527 6 7 -0.000001674 0.000001307 0.000001441 7 7 -0.000002984 0.000002068 0.000001756 8 7 0.000000148 -0.000000766 -0.000000713 9 7 -0.000000002 0.000002023 0.000001095 10 6 -0.000002682 0.000002182 0.000002205 11 6 -0.000002490 0.000001081 0.000001320 12 6 -0.000001588 -0.000000826 -0.000000194 13 6 0.000000255 0.000000065 -0.000000279 14 6 0.000000765 -0.000001353 -0.000000840 15 6 0.000002315 -0.000000893 -0.000000903 16 6 0.000000416 -0.000001823 -0.000001238 17 6 -0.000000544 -0.000002397 -0.000001776 18 6 0.000000144 -0.000001540 -0.000000659 19 6 0.000000285 0.000001300 0.000001018 20 6 0.000000061 -0.000000677 -0.000000283 21 6 -0.000000740 -0.000001000 -0.000000847 22 6 -0.000000298 -0.000000543 -0.000000234 23 6 -0.000000252 0.000000821 0.000000506 24 6 0.000000721 0.000001087 0.000000558 25 6 0.000000752 0.000000367 0.000000172 26 6 0.000000397 0.000000202 0.000000107 27 6 0.000001446 0.000001251 0.000000419 28 6 0.000000976 0.000001640 0.000001202 29 6 0.000001293 0.000000899 0.000000177 30 6 0.000000646 -0.000000261 -0.000000274 31 6 -0.000000256 -0.000000465 -0.000000134 32 1 -0.000002973 0.000003104 0.000002460 33 1 -0.000002249 0.000000732 0.000000953 34 1 0.000000652 0.000000212 0.000000546 35 1 0.000000296 -0.000001906 -0.000001357 36 1 -0.000000579 -0.000003171 -0.000001831 37 1 -0.000001300 -0.000001851 -0.000000953 38 1 -0.000001217 -0.000000676 -0.000000224 39 1 0.000001354 0.000001884 0.000001006 40 1 0.000001304 0.000000687 0.000000164 41 1 0.000001419 0.000001867 0.000000905 42 1 0.000001330 0.000001158 0.000000545 43 1 0.000000110 -0.000000803 -0.000000538 44 1 -0.000001892 -0.000000949 -0.000000511 45 1 -0.000001713 -0.000000507 0.000000033 46 1 0.000002711 -0.000000441 -0.000000781 47 1 0.000002698 -0.000002008 -0.000001765 48 1 0.000002604 -0.000000963 -0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 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 0.000000578 RMS 0.000000105 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 57 DE= 2.77D-11 DEPred=-2.56D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00301 0.00333 0.00466 0.00676 Eigenvalues --- 0.00878 0.00968 0.01494 0.01590 0.01654 Eigenvalues --- 0.01809 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02275 0.02290 0.02431 Eigenvalues --- 0.02490 0.02593 0.02921 0.03373 0.04685 Eigenvalues --- 0.04816 0.04908 0.05271 0.05464 0.05549 Eigenvalues --- 0.05636 0.06048 0.06398 0.06703 0.07255 Eigenvalues --- 0.07295 0.08474 0.08510 0.09349 0.12679 Eigenvalues --- 0.14783 0.15693 0.15741 0.15905 0.15982 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16019 0.16104 0.16136 0.16900 0.18511 Eigenvalues --- 0.19307 0.20583 0.21283 0.22011 0.22146 Eigenvalues --- 0.22653 0.22949 0.23396 0.23720 0.23966 Eigenvalues --- 0.24250 0.24729 0.24950 0.24984 0.25014 Eigenvalues --- 0.25199 0.25507 0.25838 0.26093 0.27028 Eigenvalues --- 0.27946 0.29591 0.29688 0.30181 0.30569 Eigenvalues --- 0.31866 0.33600 0.34388 0.34470 0.34584 Eigenvalues --- 0.34614 0.34807 0.34896 0.34979 0.35292 Eigenvalues --- 0.35361 0.35389 0.35413 0.35431 0.35452 Eigenvalues --- 0.35668 0.35917 0.36011 0.36610 0.37210 Eigenvalues --- 0.40932 0.41411 0.42125 0.42304 0.42770 Eigenvalues --- 0.42969 0.43737 0.45376 0.46228 0.46478 Eigenvalues --- 0.46825 0.46969 0.47157 0.47284 0.47686 Eigenvalues --- 0.47951 0.48267 0.49512 0.51460 0.52244 Eigenvalues --- 0.52783 0.54196 0.54851 0.56026 0.59487 Eigenvalues --- 0.63866 0.67559 1.25820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.55351848D-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= 2.39956162D-03 Quartic linear search produced a step of -0.71469. Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 -0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 -0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 -0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 -0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 -0.00000 0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 -0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 -0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 0.00000 2.95339 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 -0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 -0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 0.00000 2.65126 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 0.00000 2.05118 R37 2.65139 -0.00000 -0.00000 0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 -0.00000 0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 -0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 -0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25114 -0.00000 -0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 -0.00000 0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 -0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 -0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 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 0.000142 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.967984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706139 2 9 0 -2.014573 10.796681 2.824240 3 9 0 2.463403 9.476728 0.053998 4 8 0 1.049184 8.394202 4.507038 5 7 0 1.083140 11.159727 5.095710 6 7 0 2.108407 10.875178 5.925198 7 7 0 2.701518 12.489235 4.454487 8 7 0 -0.529408 7.361511 6.476530 9 7 0 3.815043 4.264647 11.912758 10 6 0 3.051158 11.699294 5.502511 11 6 0 1.454749 12.114431 4.224614 12 6 0 -0.144498 10.404040 5.144508 13 6 0 -0.084154 9.167638 4.204678 14 6 0 -1.387673 8.321926 4.372472 15 6 0 -1.376577 7.099664 3.447253 16 6 0 -1.519661 7.874145 5.799960 17 6 0 -2.201432 7.296643 8.061836 18 6 0 -0.888156 7.035744 7.764558 19 6 0 3.016169 4.736822 11.211174 20 6 0 0.111803 6.450759 8.664154 21 6 0 -0.089850 6.417446 10.052386 22 6 0 0.857292 5.853075 10.892012 23 6 0 2.034607 5.316323 10.349439 24 6 0 2.251964 5.351352 8.964670 25 6 0 1.295247 5.915029 8.134226 26 6 0 0.062673 9.644584 2.768711 27 6 0 1.203448 9.323684 2.033170 28 6 0 1.350286 9.800751 0.738570 29 6 0 0.393811 10.599933 0.128336 30 6 0 -0.749695 10.926431 0.851601 31 6 0 -0.894278 10.448270 2.144984 32 1 0 4.024246 11.735303 5.973466 33 1 0 0.793874 12.501156 3.462038 34 1 0 0.850297 7.942218 5.352176 35 1 0 -2.242559 8.956609 4.125288 36 1 0 -2.739562 7.104298 8.979498 37 1 0 -0.985712 6.851968 10.484579 38 1 0 0.697499 5.832640 11.965095 39 1 0 3.163989 4.935042 8.549195 40 1 0 1.454697 5.937306 7.061546 41 1 0 1.972478 8.706362 2.480777 42 1 0 0.542973 10.955977 -0.885301 43 1 0 -1.530233 11.547966 0.425600 44 1 0 -0.974819 11.057155 4.873910 45 1 0 -0.276666 10.078846 6.177619 46 1 0 -0.498257 6.482903 3.650941 47 1 0 -2.273624 6.494581 3.601256 48 1 0 -1.346445 7.412667 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622067 4.241500 4.795982 0.000000 5 N 5.414153 3.858394 5.491491 2.827688 0.000000 6 N 5.917575 5.159560 6.045881 3.047683 1.349144 7 N 7.604059 5.269151 5.338183 4.416137 2.190412 8 N 2.553796 5.229276 7.394591 2.727142 4.351255 9 N 9.344872 12.619551 13.023936 8.918963 10.073608 10 C 7.198126 5.800816 5.913675 3.990301 2.080796 11 C 6.559109 3.966574 5.036755 3.752913 1.344753 12 C 4.052501 3.005826 5.794338 2.422952 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900303 2.441639 3.831594 15 C 3.744790 3.803042 5.648899 2.946742 5.025111 16 C 1.735309 4.200126 7.172806 2.922510 4.250363 17 C 1.714951 6.302190 9.520448 4.940418 5.874499 18 C 2.541750 6.310325 8.754661 4.026180 5.293014 19 C 8.184145 11.505256 12.134860 7.886121 9.076850 20 C 3.979980 7.583740 9.424505 4.683724 5.987626 21 C 4.700482 8.667661 10.763181 5.996319 6.959438 22 C 6.075093 9.888164 11.540060 6.874739 7.861849 23 C 6.759628 10.151787 11.112557 6.676679 7.915322 24 C 6.290320 9.249855 9.821584 5.529566 7.076173 25 C 4.973020 7.936081 8.907321 4.400379 6.065017 26 C 5.254784 2.375997 3.627857 2.357634 2.958367 27 C 6.423554 3.626454 2.351176 2.647218 3.572769 28 C 7.602479 4.082177 1.346350 4.033658 4.571964 29 C 7.848390 3.620348 2.355913 4.946493 5.046122 30 C 6.926494 2.346925 3.614112 4.796912 4.628841 31 C 5.593853 1.355670 4.073099 3.684500 3.622587 32 H 7.992789 6.875025 6.525143 4.707905 3.122795 33 H 6.729557 3.346549 4.852755 4.245501 2.133539 34 H 4.077373 4.769266 5.746957 0.978828 3.236102 35 H 2.858917 2.265076 6.244358 3.361191 4.105573 36 H 2.451071 7.214326 10.600179 6.001778 6.792890 37 H 4.426913 8.677564 11.295255 6.500022 7.202559 38 H 6.776695 10.749524 12.580621 7.893535 8.701438 39 H 7.115674 9.692854 9.658473 5.725139 7.416414 40 H 4.911197 7.321484 7.915221 3.567393 5.592517 41 H 6.561700 4.514862 2.593015 2.248477 3.694293 42 H 8.887210 4.508560 2.599714 5.991349 6.008809 43 H 7.368383 2.559783 4.514116 5.766954 5.365667 44 H 4.108969 2.313024 6.127861 3.364892 2.072418 45 H 3.472626 3.844574 6.735670 2.717857 2.046437 46 H 4.221852 4.646648 5.538268 2.603946 5.144012 47 H 3.518540 4.379376 6.626889 3.933198 5.938422 48 H 4.646039 3.475288 4.927542 3.337749 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428079 6.389139 0.000000 9 N 9.080892 11.158387 7.616916 0.000000 10 C 1.321595 1.358164 5.708374 9.846257 0.000000 11 C 2.203407 1.322025 5.621233 11.238224 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268518 4.342278 2.936266 9.932652 4.233656 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704369 6.833217 3.156387 10.327392 6.707125 16 C 4.710069 6.397476 1.304278 8.879969 5.967631 17 C 5.995485 8.000931 2.305009 7.760192 7.315954 18 C 5.206139 7.320034 1.376169 6.856138 6.510281 19 C 8.151379 10.288427 6.471241 1.163345 9.003670 20 C 5.573489 7.803276 2.454857 5.389481 6.795801 21 C 6.460447 8.717501 3.724408 4.831534 7.646255 22 C 7.173286 9.427699 4.867730 3.509034 8.248518 23 C 7.104943 9.308377 5.075075 2.592286 8.078886 24 C 6.306476 8.455366 4.238822 3.509326 7.274725 25 C 5.490365 7.664089 2.858257 4.832229 6.592941 26 C 3.957625 4.230529 4.394417 11.253338 4.541645 27 C 4.286487 4.257664 5.157167 11.402656 4.592808 28 C 5.350725 4.781403 6.512091 12.711647 5.403015 29 C 6.051381 5.254574 7.186047 13.809898 6.095231 30 C 5.823466 5.228194 6.663108 13.695452 6.055969 31 C 4.846482 4.735936 5.331370 12.482961 5.329589 32 H 2.100616 2.150656 6.333948 9.546186 1.081664 33 H 3.230938 2.150396 6.103621 12.181224 3.146720 34 H 3.242445 4.990814 1.872159 8.084274 4.356835 35 H 5.084436 6.085369 3.317765 10.924915 6.119029 36 H 6.859378 8.892615 3.348997 7.722078 8.169202 37 H 6.822590 9.040822 4.065994 5.637480 8.038277 38 H 7.993635 10.234040 5.828129 3.490047 9.040041 39 H 6.579120 8.605019 4.881074 3.490969 7.419577 40 H 5.108933 7.160942 2.511430 5.648299 6.178979 41 H 4.072625 4.328644 4.902458 10.587074 4.387718 42 H 6.988563 5.960162 8.262369 14.807791 6.902728 43 H 6.628569 5.918245 7.425753 14.614155 6.840107 44 H 3.262607 3.967647 4.052723 10.891572 4.125043 45 H 2.527139 4.201040 2.745385 9.134486 3.762451 46 H 5.590977 6.852756 2.959202 9.580336 6.575515 47 H 6.617592 7.836831 3.472903 10.541610 7.684863 48 H 6.029056 6.810066 4.157570 11.271063 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324487 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811075 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953143 2.505739 1.501882 2.481033 17 C 7.162613 4.732620 4.781334 3.914692 4.691861 18 C 6.619175 4.331640 4.226599 3.661970 4.345315 19 C 10.280037 8.883221 8.850713 8.889018 9.228093 20 C 7.320533 5.299248 5.225587 4.916119 5.463736 21 C 8.294839 6.323226 6.462142 6.129666 6.763790 22 C 9.166009 7.399234 7.522837 7.323898 7.872012 23 C 9.168641 7.597675 7.555121 7.514637 7.902951 24 C 8.297163 6.772468 6.532917 6.569592 6.831163 25 C 7.330968 5.582339 5.284275 5.209799 5.523560 26 C 3.187110 2.502819 1.520209 2.534754 3.001413 27 C 3.557225 3.558730 2.529371 3.631772 3.688148 28 C 4.185276 4.691549 3.804255 4.784203 4.697725 29 C 4.494306 5.048775 4.347008 5.135727 5.138226 30 C 4.200968 4.366716 3.844401 4.425720 4.666320 31 C 3.552307 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157565 6.595696 7.552470 33 H 1.080664 2.847656 3.526300 4.801459 5.821271 34 H 4.363957 2.663328 1.921355 2.472349 3.049196 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.081002 5.685929 5.840159 4.953272 5.697673 37 H 8.534432 6.468479 6.753688 6.299222 7.052523 38 H 9.997468 8.253912 8.482763 8.257869 8.857808 39 H 8.553779 7.242094 6.880416 7.045113 7.164645 40 H 6.797430 5.117047 4.578734 4.582204 4.736064 41 H 3.863152 3.802521 2.722929 3.875167 3.838193 42 H 5.318325 6.093919 5.431328 6.189491 6.109570 43 H 4.864515 5.049448 4.694522 5.099555 5.379721 44 H 2.728044 1.090511 2.193498 2.811293 4.225931 45 H 3.309929 1.091117 2.181710 2.753118 4.188106 46 H 5.988109 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507581 2.172297 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610172 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716805 1.403196 22 C 5.971902 4.410167 3.771771 2.451252 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481915 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202178 6.705161 27 C 4.868798 7.214355 6.516003 10.419262 7.308580 28 C 6.129117 8.515603 7.875303 11.751340 8.693169 29 C 6.577127 8.977050 8.524011 12.809454 9.495017 30 C 5.864772 8.201853 7.933826 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758221 7.926037 7.030331 8.799349 7.104465 33 H 5.676931 7.564189 7.156230 11.192523 8.008404 34 H 2.412850 4.131837 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942250 37 H 4.824480 2.746888 2.727967 4.584412 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647091 6.839883 42 H 7.644923 10.048569 9.603979 13.824590 10.567639 43 H 6.510055 8.765635 8.639023 13.542159 9.826066 44 H 3.359459 5.080246 4.953292 9.799770 6.063463 45 H 2.558978 3.872422 3.486082 8.044667 4.415516 46 H 2.756285 4.797809 4.168873 8.518046 5.050298 47 H 2.702954 4.532691 4.421025 9.433052 5.596885 48 H 3.435156 5.726854 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949290 7.849506 6.649629 27 C 8.627089 9.520716 9.268770 8.057575 6.989295 28 C 10.013387 10.905025 10.627662 9.395685 8.354496 29 C 10.780254 11.773028 11.622378 10.444191 9.319613 30 C 10.267462 11.363590 11.376931 10.291421 9.073729 31 C 8.911883 10.034655 10.110802 9.076647 7.824022 32 H 7.864031 8.295920 8.019420 7.269327 6.781734 33 H 9.012501 9.970231 10.029832 9.139184 8.090599 34 H 5.029988 5.920671 5.768062 4.661262 3.470919 35 H 6.797941 8.064091 8.383668 7.524509 6.151331 36 H 2.940039 4.261528 5.278852 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174447 8.951746 8.568083 7.305824 6.341267 42 H 11.858824 12.839139 12.658990 11.460995 10.359968 43 H 11.003270 12.152277 12.248429 11.207977 9.956718 44 H 7.009042 8.164350 8.484999 7.726747 6.498024 45 H 5.334283 6.431835 6.740007 6.042419 4.861749 46 H 6.414793 7.393734 7.255768 6.089321 4.861993 47 H 6.811159 7.960482 8.092410 7.110142 5.798322 48 H 7.818127 8.910502 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507778 5.412832 6.188433 6.973856 7.048283 33 H 3.029085 3.507954 3.875443 3.858532 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101934 36 H 7.271825 8.290022 9.587002 10.019009 9.199509 37 H 8.272390 9.073485 10.446861 11.099644 10.461893 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075391 8.097067 9.379260 10.520253 10.510310 40 H 5.840383 6.067558 7.410610 8.422290 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907719 4.960108 4.030724 45 H 3.453170 4.465139 5.683974 6.108591 5.413743 46 H 3.330045 3.685515 4.786140 5.491308 5.257801 47 H 4.009231 4.748974 5.679653 6.002524 5.433623 48 H 2.665099 3.207610 3.966967 4.283598 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364402 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428309 4.984722 4.935557 0.000000 35 H 2.822148 7.099983 4.714195 3.478506 0.000000 36 H 7.829291 8.731067 8.488439 5.171717 5.219331 37 H 9.082434 8.324469 9.186748 5.558879 6.815407 38 H 10.966876 9.044794 10.806496 6.942936 8.936761 39 H 9.374387 7.322429 9.420334 4.961573 8.060690 40 H 7.073829 6.434537 7.515136 2.703131 5.604241 41 H 3.371245 5.057975 4.092975 3.176183 4.531399 42 H 3.392061 7.731061 4.620594 6.934213 6.071462 43 H 2.137768 7.852780 3.940812 6.552823 4.572770 44 H 2.797189 5.163290 2.684548 3.641788 2.565130 45 H 4.096347 4.613391 3.793154 2.552760 3.055522 46 H 4.260150 7.309916 6.158300 2.615798 3.063792 47 H 4.433394 8.529696 6.745952 3.862675 2.517371 48 H 3.079700 7.765091 5.621464 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732154 9.991803 7.243496 5.377658 42 H 11.087141 12.184168 13.834924 11.494829 9.443023 43 H 9.714825 11.114493 13.068576 11.478644 9.188313 44 H 5.966174 7.011656 8.965327 8.253346 6.074632 45 H 4.771197 5.428204 7.243904 6.627308 4.575074 46 H 5.814043 6.860935 8.424834 6.308788 3.967862 47 H 5.432710 7.011888 8.900535 7.515444 5.117083 48 H 6.732088 8.111672 9.907496 8.018161 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956714 4.509639 0.000000 45 H 4.539714 7.164217 6.067575 1.773178 0.000000 46 H 3.523859 6.455234 6.092837 4.758839 4.400456 47 H 4.916994 6.925783 6.014493 4.911580 4.844837 48 H 3.563055 5.188493 4.586297 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715948126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171888979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000004 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000205 -0.000003033 -0.000001902 2 9 -0.000000515 -0.000001589 -0.000000904 3 9 0.000002088 0.000002650 0.000001313 4 8 0.000000625 0.000000742 0.000000369 5 7 -0.000002063 0.000000557 0.000000888 6 7 -0.000002309 0.000001498 0.000001284 7 7 -0.000002703 0.000002108 0.000002001 8 7 0.000000451 -0.000000886 -0.000000663 9 7 0.000000124 0.000001961 0.000001225 10 6 -0.000002695 0.000002381 0.000001892 11 6 -0.000002376 0.000001156 0.000001136 12 6 -0.000001424 -0.000000345 0.000000036 13 6 0.000000157 -0.000000145 -0.000000142 14 6 0.000000743 -0.000001322 -0.000000944 15 6 0.000002307 -0.000001152 -0.000001150 16 6 0.000000368 -0.000001600 -0.000001106 17 6 -0.000000390 -0.000002537 -0.000001533 18 6 -0.000000004 -0.000001390 -0.000000930 19 6 0.000000041 0.000001411 0.000000821 20 6 0.000000044 -0.000000696 -0.000000402 21 6 -0.000000710 -0.000001084 -0.000000543 22 6 -0.000000634 -0.000000414 -0.000000139 23 6 0.000000093 0.000000682 0.000000420 24 6 0.000000809 0.000001074 0.000000601 25 6 0.000000789 0.000000410 0.000000117 26 6 0.000000487 0.000000208 0.000000034 27 6 0.000001159 0.000001270 0.000000589 28 6 0.000001527 0.000001568 0.000000727 29 6 0.000001095 0.000000882 0.000000367 30 6 0.000000451 -0.000000207 -0.000000228 31 6 0.000000191 -0.000000534 -0.000000361 32 1 -0.000003028 0.000003044 0.000002484 33 1 -0.000002333 0.000000704 0.000000821 34 1 0.000000551 0.000000456 0.000000193 35 1 0.000000358 -0.000001971 -0.000001323 36 1 -0.000000691 -0.000003148 -0.000001882 37 1 -0.000001303 -0.000001890 -0.000000978 38 1 -0.000001235 -0.000000695 -0.000000223 39 1 0.000001362 0.000001925 0.000000978 40 1 0.000001321 0.000000701 0.000000198 41 1 0.000001461 0.000001848 0.000000912 42 1 0.000001373 0.000001158 0.000000483 43 1 0.000000164 -0.000000804 -0.000000544 44 1 -0.000001821 -0.000001004 -0.000000325 45 1 -0.000001717 -0.000000647 -0.000000096 46 1 0.000002701 -0.000000426 -0.000000769 47 1 0.000002723 -0.000001925 -0.000001723 48 1 0.000002594 -0.000000951 -0.000001080 ------------------------------------------------------------------- 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 0.000000111 RMS 0.000000018 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 58 DE= -4.23D-11 DEPred=-3.97D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00281 0.00320 0.00445 0.00740 Eigenvalues --- 0.00867 0.00963 0.01489 0.01578 0.01655 Eigenvalues --- 0.01809 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02241 0.02269 0.02290 0.02432 Eigenvalues --- 0.02488 0.02574 0.02925 0.03376 0.04682 Eigenvalues --- 0.04816 0.04884 0.05276 0.05481 0.05560 Eigenvalues --- 0.05636 0.06052 0.06377 0.06741 0.07269 Eigenvalues --- 0.07324 0.08473 0.08505 0.09363 0.12736 Eigenvalues --- 0.15219 0.15745 0.15754 0.15915 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16020 0.16104 0.16152 0.17022 0.18531 Eigenvalues --- 0.19394 0.20606 0.21294 0.22015 0.22146 Eigenvalues --- 0.22635 0.22950 0.23414 0.23710 0.23979 Eigenvalues --- 0.24247 0.24734 0.24948 0.24982 0.25023 Eigenvalues --- 0.25211 0.25486 0.25829 0.26113 0.27137 Eigenvalues --- 0.27938 0.29605 0.29690 0.30187 0.30582 Eigenvalues --- 0.31929 0.33594 0.34390 0.34472 0.34589 Eigenvalues --- 0.34613 0.34806 0.34906 0.34983 0.35293 Eigenvalues --- 0.35362 0.35390 0.35414 0.35432 0.35454 Eigenvalues --- 0.35669 0.35916 0.36025 0.36602 0.37211 Eigenvalues --- 0.40956 0.41402 0.42288 0.42326 0.42717 Eigenvalues --- 0.42987 0.43816 0.45377 0.46284 0.46562 Eigenvalues --- 0.46839 0.46969 0.47178 0.47331 0.47707 Eigenvalues --- 0.47976 0.48317 0.49495 0.51763 0.52392 Eigenvalues --- 0.52747 0.54221 0.54725 0.56020 0.59473 Eigenvalues --- 0.64117 0.67680 1.25854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.27094382D-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= 2.20444003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.558986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995481 7.984122 6.706137 2 9 0 -2.014575 10.796684 2.824240 3 9 0 2.463396 9.476726 0.053992 4 8 0 1.049181 8.394203 4.507035 5 7 0 1.083143 11.159721 5.095716 6 7 0 2.108398 10.875171 5.925218 7 7 0 2.701535 12.489215 4.454502 8 7 0 -0.529409 7.361513 6.476528 9 7 0 3.815050 4.264661 11.912758 10 6 0 3.051159 11.699280 5.502535 11 6 0 1.454767 12.114417 4.224617 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084157 9.167638 4.204675 14 6 0 -1.387676 8.321926 4.372470 15 6 0 -1.376581 7.099665 3.447251 16 6 0 -1.519662 7.874145 5.799958 17 6 0 -2.201433 7.296640 8.061833 18 6 0 -0.888155 7.035744 7.764556 19 6 0 3.016174 4.736834 11.211174 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089851 6.417445 10.052383 22 6 0 0.857292 5.853077 10.892010 23 6 0 2.034611 5.316332 10.349437 24 6 0 2.251970 5.351365 8.964669 25 6 0 1.295252 5.915038 8.134225 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203444 9.323684 2.033166 28 6 0 1.350280 9.800751 0.738565 29 6 0 0.393805 10.599933 0.128333 30 6 0 -0.749700 10.926432 0.851600 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024242 11.735287 5.973502 33 1 0 0.793902 12.501140 3.462031 34 1 0 0.850296 7.942219 5.352174 35 1 0 -2.242562 8.956610 4.125287 36 1 0 -2.739562 7.104294 8.979494 37 1 0 -0.985716 6.851962 10.484576 38 1 0 0.697498 5.832639 11.965092 39 1 0 3.163998 4.935060 8.549195 40 1 0 1.454704 5.937319 7.061546 41 1 0 1.972474 8.706361 2.480772 42 1 0 0.542966 10.955977 -0.885304 43 1 0 -1.530238 11.547968 0.425599 44 1 0 -0.974817 11.057159 4.873904 45 1 0 -0.276675 10.078847 6.177616 46 1 0 -0.498260 6.482903 3.650937 47 1 0 -2.273628 6.494582 3.601254 48 1 0 -1.346450 7.412669 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893036 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622067 4.241499 4.795982 0.000000 5 N 5.414153 3.858400 5.491497 2.827683 0.000000 6 N 5.917566 5.159567 6.045904 3.047686 1.349144 7 N 7.604059 5.269166 5.338191 4.416125 2.190412 8 N 2.553796 5.229275 7.394590 2.727141 4.351246 9 N 9.344872 12.619548 13.023936 8.918962 10.073591 10 C 7.198119 5.800828 5.913698 3.990297 2.080797 11 C 6.559114 3.966587 5.036751 3.752899 1.344753 12 C 4.052504 3.005825 5.794339 2.422952 1.442408 13 C 4.016694 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985706 5.900302 2.441640 3.831593 15 C 3.744788 3.803042 5.648898 2.946743 5.025110 16 C 1.735309 4.200127 7.172805 2.922510 4.250359 17 C 1.714951 6.302190 9.520447 4.940418 5.874495 18 C 2.541750 6.310325 8.754660 4.026180 5.293006 19 C 8.184145 11.505254 12.134860 7.886119 9.076834 20 C 3.979980 7.583739 9.424505 4.683723 5.987615 21 C 4.700482 8.667661 10.763182 5.996320 6.959429 22 C 6.075093 9.888163 11.540061 6.874739 7.861838 23 C 6.759628 10.151786 11.112557 6.676678 7.915306 24 C 6.290320 9.249853 9.821582 5.529563 7.076154 25 C 4.973021 7.936079 8.907319 4.400376 6.065000 26 C 5.254784 2.375997 3.627857 2.357634 2.958372 27 C 6.423554 3.626454 2.351176 2.647218 3.572774 28 C 7.602479 4.082177 1.346350 4.033659 4.571971 29 C 7.848390 3.620348 2.355913 4.946493 5.046131 30 C 6.926494 2.346925 3.614112 4.796912 4.628850 31 C 5.593854 1.355670 4.073099 3.684500 3.622595 32 H 7.992778 6.875037 6.525176 4.707903 3.122795 33 H 6.729569 3.346565 4.852733 4.245484 2.133539 34 H 4.077373 4.769266 5.746958 0.978828 3.236094 35 H 2.858917 2.265076 6.244357 3.361191 4.105574 36 H 2.451071 7.214326 10.600179 6.001778 6.792886 37 H 4.426912 8.677565 11.295257 6.500024 7.202554 38 H 6.776694 10.749524 12.580623 7.893536 8.701429 39 H 7.115675 9.692851 9.658470 5.725135 7.416393 40 H 4.911198 7.321481 7.915217 3.567387 5.592498 41 H 6.561700 4.514862 2.593015 2.248478 3.694295 42 H 8.887210 4.508560 2.599714 5.991349 6.008819 43 H 7.368384 2.559783 4.514116 5.766954 5.365676 44 H 4.108980 2.313021 6.127856 3.364892 2.072418 45 H 3.472623 3.844569 6.735673 2.717860 2.046436 46 H 4.221850 4.646648 5.538266 2.603948 5.144010 47 H 3.518536 4.379376 6.626887 3.933199 5.938421 48 H 4.646037 3.475288 4.927540 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428065 6.389125 0.000000 9 N 9.080867 11.158351 7.616916 0.000000 10 C 1.321595 1.358164 5.708358 9.846220 0.000000 11 C 2.203407 1.322025 5.621223 11.238199 2.086595 12 C 2.430437 3.594993 3.343562 9.958878 3.466709 13 C 3.268521 4.342276 2.936265 9.932650 4.233658 14 C 4.599197 5.839064 2.466997 10.019266 5.690942 15 C 5.704371 6.833216 3.156388 10.327395 6.707126 16 C 4.710060 6.397470 1.304278 8.879969 5.967623 17 C 5.995470 8.000923 2.305009 7.760192 7.315939 18 C 5.206121 7.320019 1.376169 6.856138 6.510261 19 C 8.151354 10.288393 6.471241 1.163345 9.003634 20 C 5.573468 7.803254 2.454857 5.389481 6.795776 21 C 6.460427 8.717483 3.724408 4.831534 7.646231 22 C 7.173264 9.427676 4.867730 3.509034 8.248489 23 C 7.104918 9.308346 5.075075 2.592286 8.078852 24 C 6.306451 8.455331 4.238822 3.509326 7.274689 25 C 5.490341 7.664059 2.858257 4.832229 6.592909 26 C 3.957638 4.230535 4.394417 11.253336 4.541657 27 C 4.286505 4.257668 5.157166 11.402656 4.592824 28 C 5.350746 4.781414 6.512091 12.711647 5.403037 29 C 6.051401 5.254592 7.186046 13.809897 6.095255 30 C 5.823483 5.228213 6.663107 13.695450 6.055991 31 C 4.846494 4.735950 5.331369 12.482960 5.329604 32 H 2.100616 2.150656 6.333929 9.546139 1.081663 33 H 3.230938 2.150396 6.103614 12.181203 3.146720 34 H 3.242439 4.990799 1.872158 8.084273 4.356824 35 H 5.084435 6.085374 3.317765 10.924914 6.119030 36 H 6.859362 8.892608 3.348997 7.722078 8.169186 37 H 6.822573 9.040810 4.065994 5.637480 8.038258 38 H 7.993614 10.234019 5.828130 3.490046 9.040013 39 H 6.579094 8.604978 4.881073 3.490969 7.419538 40 H 5.108909 7.160909 2.511429 5.648299 6.178947 41 H 4.072643 4.328641 4.902458 10.587074 4.387731 42 H 6.988585 5.960182 8.262368 14.807790 6.902755 43 H 6.628584 5.918268 7.425753 14.614153 6.840129 44 H 3.262605 3.967649 4.052727 10.891571 4.125043 45 H 2.527135 4.201039 2.745382 9.134486 3.762448 46 H 5.590979 6.852751 2.959204 9.580341 6.575514 47 H 6.617592 7.836830 3.472905 10.541615 7.684862 48 H 6.029062 6.810069 4.157571 11.271066 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953144 2.505739 1.501882 2.481033 17 C 7.162611 4.732622 4.781335 3.914692 4.691860 18 C 6.619167 4.331640 4.226599 3.661971 4.345316 19 C 10.280014 8.883217 8.850712 8.889018 9.228097 20 C 7.320519 5.299246 5.225586 4.916119 5.463738 21 C 8.294829 6.323226 6.462143 6.129666 6.763792 22 C 9.165995 7.399233 7.522838 7.323899 7.872014 23 C 9.168620 7.597672 7.555120 7.514637 7.902954 24 C 8.297138 6.772463 6.532915 6.569593 6.831167 25 C 7.330946 5.582333 5.284273 5.209799 5.523564 26 C 3.187111 2.502819 1.520209 2.534754 3.001413 27 C 3.557220 3.558731 2.529371 3.631772 3.688147 28 C 4.185275 4.691550 3.804255 4.784202 4.697724 29 C 4.494312 5.048776 4.347008 5.135727 5.138225 30 C 4.200980 4.366716 3.844401 4.425720 4.666319 31 C 3.552316 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157568 6.595694 7.552471 33 H 1.080664 2.847656 3.526293 4.801459 5.821267 34 H 4.363943 2.663327 1.921355 2.472349 3.049198 35 H 4.863317 2.745127 2.170149 1.093048 2.158218 36 H 8.081002 5.685931 5.840160 4.953271 5.697672 37 H 8.534429 6.468482 6.753690 6.299223 7.052523 38 H 9.997457 8.253912 8.482764 8.257869 8.857809 39 H 8.553748 7.242087 6.880413 7.045114 7.164650 40 H 6.797404 5.117040 4.578730 4.582205 4.736069 41 H 3.863142 3.802522 2.722930 3.875166 3.838192 42 H 5.318333 6.093920 5.431328 6.189490 6.109569 43 H 4.864530 5.049447 4.694522 5.099555 5.379720 44 H 2.728047 1.090511 2.193498 2.811297 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188104 46 H 5.988102 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202177 6.705160 27 C 4.868797 7.214355 6.516003 10.419262 7.308580 28 C 6.129116 8.515603 7.875303 11.751340 8.693168 29 C 6.577127 8.977050 8.524011 12.809453 9.495017 30 C 5.864772 8.201853 7.933826 12.641744 9.044877 31 C 4.513986 6.830121 6.574571 11.406489 7.713097 32 H 6.758210 7.926017 7.030307 8.799304 7.104433 33 H 5.676932 7.564194 7.156227 11.192504 8.008395 34 H 2.412850 4.131837 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236387 9.647091 6.839883 42 H 7.644923 10.048569 9.603979 13.824589 10.567638 43 H 6.510055 8.765636 8.639023 13.542157 9.826066 44 H 3.359466 5.080255 4.953298 9.799771 6.063466 45 H 2.558974 3.872421 3.486081 8.044667 4.415516 46 H 2.756285 4.797809 4.168874 8.518051 5.050301 47 H 2.702954 4.532690 4.421026 9.433057 5.596888 48 H 3.435156 5.726853 5.396926 10.189367 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949289 7.849503 6.649627 27 C 8.627091 9.520717 9.268770 8.057573 6.989293 28 C 10.013388 10.905026 10.627661 9.395684 8.354494 29 C 10.780255 11.773028 11.622377 10.444189 9.319611 30 C 10.267463 11.363591 11.376930 10.291419 9.073727 31 C 8.911883 10.034655 10.110801 9.076645 7.824020 32 H 7.863999 8.295883 8.019378 7.269284 6.781696 33 H 9.012497 9.970222 10.029815 9.139161 8.090580 34 H 5.029989 5.920671 5.768061 4.661260 3.470916 35 H 6.797941 8.064090 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568083 7.305822 6.341264 42 H 11.858825 12.839140 12.658990 11.460993 10.359966 43 H 11.003270 12.152277 12.248428 11.207975 9.956716 44 H 7.009049 8.164355 8.485000 7.726746 6.498024 45 H 5.334285 6.431837 6.740006 6.042417 4.861746 46 H 6.414795 7.393737 7.255773 6.089327 4.861999 47 H 6.811160 7.960484 8.092415 7.110148 5.798327 48 H 7.818128 8.910504 8.888993 7.764528 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412853 6.188462 6.973886 7.048308 33 H 3.029076 3.507935 3.875426 3.858524 3.417128 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048045 5.009088 5.062270 4.101934 36 H 7.271825 8.290023 9.587002 10.019009 9.199509 37 H 8.272392 9.073487 10.446864 11.099646 10.461895 38 H 9.975340 10.539760 11.925055 12.764333 12.310598 39 H 8.075388 8.097063 9.379257 10.520250 10.510307 40 H 5.840379 6.067554 7.410607 8.422287 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739268 3.977380 4.907715 4.960103 4.030720 45 H 3.453170 4.465141 5.683976 6.108591 5.413742 46 H 3.330045 3.685514 4.786138 5.491307 5.257800 47 H 4.009231 4.748973 5.679651 6.002523 5.433622 48 H 2.665099 3.207609 3.966965 4.283596 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364420 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984711 4.935542 0.000000 35 H 2.822148 7.099984 4.714203 3.478506 0.000000 36 H 7.829291 8.731044 8.488446 5.171717 5.219331 37 H 9.082435 8.324442 9.186751 5.558881 6.815407 38 H 10.966877 9.044757 10.806491 6.942937 8.936761 39 H 9.374384 7.322383 9.420305 4.961570 8.060690 40 H 7.073826 6.434501 7.515112 2.703126 5.604240 41 H 3.371245 5.057994 4.092951 3.176183 4.531399 42 H 3.392061 7.731095 4.620587 6.934213 6.071462 43 H 2.137768 7.852805 3.940823 6.552824 4.572770 44 H 2.797185 5.163289 2.684554 3.641789 2.565134 45 H 4.096345 4.613387 3.793157 2.552762 3.055516 46 H 4.260150 7.309916 6.158290 2.615801 3.063792 47 H 4.433394 8.529695 6.745951 3.862676 2.517371 48 H 3.079700 7.765099 5.621459 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991805 7.243493 5.377654 42 H 11.087141 12.184170 13.834926 11.494826 9.443020 43 H 9.714825 11.114495 13.068577 11.478641 9.188310 44 H 5.966184 7.011665 8.965333 8.253342 6.074629 45 H 4.771195 5.428208 7.243907 6.627305 4.575069 46 H 5.814042 6.860936 8.424836 6.308795 3.967869 47 H 5.432708 7.011888 8.900537 7.515451 5.117091 48 H 6.732087 8.111673 9.907498 8.018166 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465406 5.956709 4.509634 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523858 6.455232 6.092837 4.758842 4.400456 47 H 4.916993 6.925781 6.014492 4.911584 4.844834 48 H 3.563054 5.188492 4.586296 4.420282 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717760570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173701535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000000 -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 3.44D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000193 -0.000003026 -0.000001871 2 9 -0.000000490 -0.000001588 -0.000000949 3 9 0.000002148 0.000002638 0.000001282 4 8 0.000000608 0.000000797 0.000000289 5 7 -0.000002018 0.000000773 0.000000815 6 7 -0.000002189 0.000001336 0.000001341 7 7 -0.000002866 0.000002168 0.000001928 8 7 0.000000429 -0.000000912 -0.000000652 9 7 0.000000152 0.000001931 0.000001254 10 6 -0.000002717 0.000002318 0.000001918 11 6 -0.000002405 0.000001142 0.000001136 12 6 -0.000001448 -0.000000376 0.000000017 13 6 0.000000181 -0.000000173 -0.000000125 14 6 0.000000756 -0.000001329 -0.000000952 15 6 0.000002290 -0.000001094 -0.000001119 16 6 0.000000327 -0.000001611 -0.000001124 17 6 -0.000000400 -0.000002523 -0.000001597 18 6 0.000000012 -0.000001398 -0.000000847 19 6 -0.000000059 0.000001489 0.000000709 20 6 0.000000028 -0.000000679 -0.000000424 21 6 -0.000000701 -0.000001054 -0.000000547 22 6 -0.000000520 -0.000000462 -0.000000170 23 6 0.000000098 0.000000661 0.000000510 24 6 0.000000775 0.000001074 0.000000656 25 6 0.000000806 0.000000367 0.000000107 26 6 0.000000510 0.000000184 0.000000030 27 6 0.000001212 0.000001260 0.000000564 28 6 0.000001406 0.000001602 0.000000801 29 6 0.000001144 0.000000875 0.000000336 30 6 0.000000483 -0.000000212 -0.000000219 31 6 0.000000107 -0.000000523 -0.000000366 32 1 -0.000002999 0.000003044 0.000002491 33 1 -0.000002279 0.000000700 0.000000895 34 1 0.000000550 0.000000424 0.000000225 35 1 0.000000355 -0.000001980 -0.000001332 36 1 -0.000000682 -0.000003160 -0.000001872 37 1 -0.000001306 -0.000001879 -0.000000976 38 1 -0.000001245 -0.000000680 -0.000000242 39 1 0.000001346 0.000001923 0.000000971 40 1 0.000001314 0.000000703 0.000000192 41 1 0.000001451 0.000001851 0.000000920 42 1 0.000001366 0.000001156 0.000000497 43 1 0.000000149 -0.000000805 -0.000000539 44 1 -0.000001835 -0.000001036 -0.000000312 45 1 -0.000001701 -0.000000598 -0.000000069 46 1 0.000002721 -0.000000431 -0.000000765 47 1 0.000002730 -0.000001931 -0.000001730 48 1 0.000002600 -0.000000954 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 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= 2.36D-11 DEPred=-1.56D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00300 0.00330 0.00459 0.00708 Eigenvalues --- 0.00876 0.00964 0.01486 0.01586 0.01654 Eigenvalues --- 0.01809 0.01905 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 0.02234 Eigenvalues --- 0.02238 0.02241 0.02269 0.02289 0.02430 Eigenvalues --- 0.02490 0.02587 0.02927 0.03377 0.04684 Eigenvalues --- 0.04813 0.04899 0.05275 0.05469 0.05556 Eigenvalues --- 0.05636 0.06049 0.06367 0.06729 0.07264 Eigenvalues --- 0.07311 0.08486 0.08504 0.09357 0.12704 Eigenvalues --- 0.15078 0.15686 0.15745 0.15906 0.15981 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16019 0.16100 0.16146 0.16950 0.18523 Eigenvalues --- 0.19271 0.20591 0.21330 0.22009 0.22117 Eigenvalues --- 0.22622 0.22952 0.23410 0.23715 0.23976 Eigenvalues --- 0.24241 0.24729 0.24951 0.24987 0.25016 Eigenvalues --- 0.25199 0.25491 0.25835 0.26107 0.27032 Eigenvalues --- 0.27970 0.29617 0.29705 0.30187 0.30572 Eigenvalues --- 0.31866 0.33596 0.34381 0.34472 0.34579 Eigenvalues --- 0.34602 0.34809 0.34894 0.34988 0.35293 Eigenvalues --- 0.35361 0.35390 0.35418 0.35431 0.35453 Eigenvalues --- 0.35669 0.35916 0.36017 0.36610 0.37200 Eigenvalues --- 0.40715 0.41406 0.42297 0.42313 0.42772 Eigenvalues --- 0.42936 0.43798 0.45376 0.46292 0.46538 Eigenvalues --- 0.46832 0.46970 0.47166 0.47303 0.47696 Eigenvalues --- 0.47960 0.48303 0.49510 0.51593 0.52288 Eigenvalues --- 0.52754 0.54181 0.54687 0.56006 0.59411 Eigenvalues --- 0.63948 0.67611 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.53734188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43281776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55481 0.00000 0.00000 0.00001 0.00001 -1.55480 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.645115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706140 2 9 0 -2.014574 10.796676 2.824239 3 9 0 2.463409 9.476737 0.054002 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083136 11.159727 5.095710 6 7 0 2.108407 10.875177 5.925193 7 7 0 2.701506 12.489245 4.454489 8 7 0 -0.529408 7.361507 6.476528 9 7 0 3.815040 4.264641 11.912757 10 6 0 3.051154 11.699299 5.502507 11 6 0 1.454739 12.114438 4.224618 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447252 16 6 0 -1.519660 7.874143 5.799958 17 6 0 -2.201430 7.296649 8.061837 18 6 0 -0.888155 7.035745 7.764558 19 6 0 3.016166 4.736818 11.211173 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089842 6.417462 10.052387 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034605 5.316320 10.349438 24 6 0 2.251954 5.351333 8.964668 25 6 0 1.295239 5.915011 8.134224 26 6 0 0.062674 9.644584 2.768712 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350290 9.800757 0.738572 29 6 0 0.393815 10.599937 0.128339 30 6 0 -0.749693 10.926431 0.851602 31 6 0 -0.894277 10.448268 2.144984 32 1 0 4.024243 11.735309 5.973459 33 1 0 0.793859 12.501164 3.462047 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242559 8.956604 4.125284 36 1 0 -2.739558 7.104308 8.979501 37 1 0 -0.985696 6.851999 10.484581 38 1 0 0.697513 5.832668 11.965097 39 1 0 3.163973 4.935008 8.549191 40 1 0 1.454682 5.937276 7.061543 41 1 0 1.972482 8.706366 2.480780 42 1 0 0.542977 10.955983 -0.885298 43 1 0 -1.530232 11.547965 0.425600 44 1 0 -0.974823 11.057149 4.873911 45 1 0 -0.276667 10.078843 6.177619 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601253 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414146 3.858393 5.491487 2.827690 0.000000 6 N 5.917571 5.159559 6.045870 3.047681 1.349144 7 N 7.604051 5.269148 5.338181 4.416143 2.190412 8 N 2.553796 5.229275 7.394592 2.727142 4.351257 9 N 9.344871 12.619550 13.023936 8.918963 10.073611 10 C 7.198121 5.800814 5.913664 3.990303 2.080796 11 C 6.559100 3.966571 5.036757 3.752919 1.344753 12 C 4.052493 3.005827 5.794336 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441639 3.831594 15 C 3.744795 3.803042 5.648903 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250362 17 C 1.714952 6.302185 9.520448 4.940416 5.874492 18 C 2.541750 6.310323 8.754661 4.026180 5.293011 19 C 8.184144 11.505255 12.134860 7.886120 9.076853 20 C 3.979980 7.583738 9.424505 4.683723 5.987626 21 C 4.700483 8.667654 10.763175 5.996313 6.959426 22 C 6.075093 9.888158 11.540055 6.874734 7.861840 23 C 6.759627 10.151787 11.112557 6.676679 7.915324 24 C 6.290319 9.249859 9.821590 5.529572 7.076187 25 C 4.973019 7.936086 8.907328 4.400386 6.065031 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423554 3.626454 2.351176 2.647217 3.572766 28 C 7.602478 4.082177 1.346350 4.033658 4.571960 29 C 7.848388 3.620348 2.355913 4.946493 5.046118 30 C 6.926491 2.346925 3.614112 4.796912 4.628838 31 C 5.593849 1.355670 4.073099 3.684500 3.622585 32 H 7.992786 6.875022 6.525130 4.707906 3.122795 33 H 6.729546 3.346547 4.852765 4.245510 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236106 35 H 2.858917 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214321 10.600179 6.001776 6.792882 37 H 4.426913 8.677552 11.295245 6.500011 7.202536 38 H 6.776695 10.749515 12.580612 7.893527 8.701422 39 H 7.115673 9.692862 9.658484 5.725150 7.416437 40 H 4.911195 7.321492 7.915234 3.567408 5.592543 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887209 4.508560 2.599714 5.991349 6.008805 43 H 7.368380 2.559783 4.514116 5.766954 5.365664 44 H 4.108959 2.313025 6.127860 3.364892 2.072417 45 H 3.472618 3.844576 6.735669 2.717857 2.046437 46 H 4.221856 4.646649 5.538274 2.603946 5.144013 47 H 3.518548 4.379375 6.626893 3.933198 5.938422 48 H 4.646043 3.475289 4.927545 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428083 6.389143 0.000000 9 N 9.080898 11.158398 7.616915 0.000000 10 C 1.321595 1.358164 5.708379 9.846267 0.000000 11 C 2.203407 1.322025 5.621236 11.238230 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268516 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833220 3.156385 10.327388 6.707125 16 C 4.710070 6.397476 1.304278 8.879968 5.967633 17 C 5.995481 8.000925 2.305009 7.760191 7.315951 18 C 5.206139 7.320033 1.376169 6.856137 6.510282 19 C 8.151384 10.288436 6.471241 1.163345 9.003680 20 C 5.573491 7.803278 2.454857 5.389480 6.795805 21 C 6.460437 8.717490 3.724407 4.831534 7.646245 22 C 7.173278 9.427691 4.867729 3.509034 8.248511 23 C 7.104947 9.308385 5.075075 2.592286 8.078894 24 C 6.306494 8.455389 4.238823 3.509326 7.274748 25 C 5.490383 7.664111 2.858259 4.832229 6.592963 26 C 3.957620 4.230529 4.394417 11.253337 4.541641 27 C 4.286478 4.257664 5.157168 11.402656 4.592801 28 C 5.350715 4.781400 6.512092 12.711647 5.403006 29 C 6.051372 5.254570 7.186048 13.809898 6.095222 30 C 5.823460 5.228189 6.663108 13.695451 6.055962 31 C 4.846477 4.735933 5.331369 12.482961 5.329584 32 H 2.100616 2.150656 6.333954 9.546199 1.081663 33 H 3.230938 2.150396 6.103623 12.181230 3.146720 34 H 3.242446 4.990822 1.872160 8.084274 4.356840 35 H 5.084436 6.085368 3.317765 10.924914 6.119029 36 H 6.859373 8.892607 3.348997 7.722076 8.169196 37 H 6.822569 9.040798 4.065991 5.637480 8.038255 38 H 7.993620 10.234024 5.828128 3.490046 9.040025 39 H 6.579148 8.605054 4.881075 3.490968 7.419612 40 H 5.108964 7.160977 2.511432 5.648299 6.179015 41 H 4.072616 4.328646 4.902460 10.587074 4.387712 42 H 6.988554 5.960157 8.262369 14.807791 6.902718 43 H 6.628564 5.918240 7.425753 14.614155 6.840101 44 H 3.262608 3.967645 4.052721 10.891571 4.125043 45 H 2.527141 4.201040 2.745385 9.134485 3.762452 46 H 5.590974 6.852761 2.959200 9.580332 6.575516 47 H 6.617591 7.836833 3.472902 10.541607 7.684863 48 H 6.029052 6.810068 4.157568 11.271059 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691864 18 C 6.619173 4.331636 4.226597 3.661970 4.345315 19 C 10.280043 8.883220 8.850712 8.889016 9.228090 20 C 7.320534 5.299245 5.225586 4.916119 5.463735 21 C 8.294827 6.323214 6.462135 6.129664 6.763791 22 C 9.166000 7.399224 7.522832 7.323896 7.872012 23 C 9.168646 7.597674 7.555121 7.514636 7.902949 24 C 8.297181 6.772476 6.532922 6.569593 6.831159 25 C 7.330986 5.582347 5.284281 5.209800 5.523556 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558729 2.529371 3.631773 3.688150 28 C 4.185277 4.691548 3.804255 4.784204 4.697729 29 C 4.494305 5.048774 4.347008 5.135728 5.138229 30 C 4.200967 4.366715 3.844401 4.425720 4.666322 31 C 3.552306 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157564 6.595696 7.552469 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363964 2.663329 1.921355 2.472349 3.049194 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534408 6.468459 6.753676 6.299218 7.052526 38 H 9.997451 8.253897 8.482754 8.257866 8.857809 39 H 8.553807 7.242108 6.880425 7.045115 7.164639 40 H 6.797460 5.117065 4.578746 4.582207 4.736057 41 H 3.863157 3.802519 2.722929 3.875168 3.838196 42 H 5.318324 6.093918 5.431328 6.189492 6.109574 43 H 4.864512 5.049448 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263866 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202178 6.705160 27 C 4.868799 7.214355 6.516003 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693168 29 C 6.577128 8.977049 8.524010 12.809454 9.495017 30 C 5.864771 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574570 11.406490 7.713096 32 H 6.758223 7.926035 7.030334 8.799361 7.104470 33 H 5.676929 7.564179 7.156227 11.192528 8.008403 34 H 2.412850 4.131836 3.108617 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077651 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766930 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647091 6.839884 42 H 7.644924 10.048568 9.603979 13.824590 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359456 5.080236 4.953286 9.799769 6.063459 45 H 2.558977 3.872414 3.486078 8.044665 4.415513 46 H 2.756285 4.797812 4.168873 8.518042 5.050297 47 H 2.702955 4.532697 4.421027 9.433049 5.596886 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968030 8.999715 8.949289 7.849511 6.649635 27 C 8.627084 9.520711 9.268770 8.057581 6.989302 28 C 10.013381 10.905020 10.627662 9.395691 8.354502 29 C 10.780248 11.773022 11.622378 10.444196 9.319619 30 C 10.267456 11.363585 11.376930 10.291426 9.073734 31 C 8.911876 10.034650 10.110801 9.076652 7.824027 32 H 7.864022 8.295915 8.019431 7.269353 6.781758 33 H 9.012488 9.970221 10.029835 9.139200 8.090614 34 H 5.029983 5.920667 5.768062 4.661267 3.470925 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261529 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174442 8.951741 8.568083 7.305830 6.341274 42 H 11.858818 12.839134 12.658990 11.461000 10.359974 43 H 11.003263 12.152271 12.248429 11.207982 9.956723 44 H 7.009030 8.164340 8.484997 7.726754 6.498031 45 H 5.334270 6.431825 6.740005 6.042426 4.861757 46 H 6.414794 7.393733 7.255765 6.089315 4.861988 47 H 6.811164 7.960486 8.092409 7.110136 5.798316 48 H 7.818127 8.910502 8.888986 7.764519 6.488352 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412823 6.188421 6.973845 7.048275 33 H 3.029092 3.507964 3.875452 3.858538 3.417128 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272379 9.073474 10.446851 11.099633 10.461882 38 H 9.975331 10.539750 11.925045 12.764323 12.310589 39 H 8.075401 8.097078 9.379271 10.520264 10.510319 40 H 5.840395 6.067571 7.410623 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465138 5.683973 6.108591 5.413744 46 H 3.330048 3.685520 4.786145 5.491313 5.257804 47 H 4.009232 4.748976 5.679656 6.002527 5.433624 48 H 2.665100 3.207612 3.966970 4.283601 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364396 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984726 4.935564 0.000000 35 H 2.822147 7.099983 4.714194 3.478507 0.000000 36 H 7.829288 8.731063 8.488426 5.171716 5.219332 37 H 9.082422 8.324448 9.186723 5.558870 6.815403 38 H 10.966867 9.044779 10.806479 6.942929 8.936759 39 H 9.374396 7.322469 9.420361 4.961582 8.060693 40 H 7.073840 6.434575 7.515164 2.703145 5.604243 41 H 3.371245 5.057967 4.092986 3.176183 4.531400 42 H 3.392061 7.731049 4.620599 6.934213 6.071463 43 H 2.137768 7.852772 3.940812 6.552824 4.572769 44 H 2.797189 5.163290 2.684544 3.641789 2.565129 45 H 4.096348 4.613392 3.793152 2.552761 3.055524 46 H 4.260152 7.309915 6.158307 2.615795 3.063792 47 H 4.433395 8.529696 6.745955 3.862673 2.517371 48 H 3.079702 7.765088 5.621469 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732144 9.991795 7.243508 5.377673 42 H 11.087140 12.184157 13.834915 11.494839 9.443034 43 H 9.714822 11.114482 13.068567 11.478653 9.188322 44 H 5.966163 7.011635 8.965313 8.253358 6.074646 45 H 4.771187 5.428182 7.243889 6.627321 4.575091 46 H 5.814047 6.860938 8.424834 6.308780 3.967853 47 H 5.432717 7.011897 8.900541 7.515434 5.117071 48 H 6.732092 8.111673 9.907496 8.018155 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509639 0.000000 45 H 4.539712 7.164216 6.067575 1.773178 0.000000 46 H 3.523863 6.455238 6.092840 4.758838 4.400456 47 H 4.916997 6.925786 6.014494 4.911579 4.844838 48 H 3.563057 5.188497 4.586300 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717271376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173212162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000008 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2093 284. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000003001 -0.000001875 2 9 -0.000000497 -0.000001581 -0.000000901 3 9 0.000002118 0.000002634 0.000001299 4 8 0.000000668 0.000000703 0.000000438 5 7 -0.000002006 0.000000731 0.000000797 6 7 -0.000002303 0.000001462 0.000001358 7 7 -0.000002825 0.000002171 0.000001849 8 7 0.000000433 -0.000000862 -0.000000673 9 7 0.000000130 0.000001950 0.000001229 10 6 -0.000002705 0.000002278 0.000001974 11 6 -0.000002402 0.000001100 0.000001147 12 6 -0.000001406 -0.000000335 0.000000017 13 6 0.000000026 -0.000000165 -0.000000142 14 6 0.000000790 -0.000001251 -0.000000985 15 6 0.000002279 -0.000001173 -0.000001170 16 6 0.000000427 -0.000001670 -0.000001080 17 6 -0.000000333 -0.000002570 -0.000001551 18 6 0.000000026 -0.000001404 -0.000000875 19 6 0.000000122 0.000001374 0.000000898 20 6 0.000000016 -0.000000677 -0.000000505 21 6 -0.000000689 -0.000001095 -0.000000528 22 6 -0.000000767 -0.000000352 -0.000000118 23 6 0.000000125 0.000000664 0.000000402 24 6 0.000000795 0.000001094 0.000000514 25 6 0.000000743 0.000000438 0.000000123 26 6 0.000000519 0.000000170 0.000000016 27 6 0.000001148 0.000001264 0.000000627 28 6 0.000001466 0.000001606 0.000000718 29 6 0.000001137 0.000000863 0.000000357 30 6 0.000000432 -0.000000208 -0.000000198 31 6 0.000000181 -0.000000534 -0.000000372 32 1 -0.000002987 0.000003051 0.000002506 33 1 -0.000002275 0.000000701 0.000000872 34 1 0.000000552 0.000000490 0.000000154 35 1 0.000000359 -0.000001973 -0.000001320 36 1 -0.000000729 -0.000003139 -0.000001890 37 1 -0.000001296 -0.000001909 -0.000000964 38 1 -0.000001239 -0.000000700 -0.000000215 39 1 0.000001381 0.000001925 0.000000967 40 1 0.000001339 0.000000696 0.000000217 41 1 0.000001459 0.000001852 0.000000908 42 1 0.000001369 0.000001158 0.000000485 43 1 0.000000162 -0.000000802 -0.000000544 44 1 -0.000001830 -0.000001007 -0.000000301 45 1 -0.000001702 -0.000000668 -0.000000109 46 1 0.000002708 -0.000000423 -0.000000762 47 1 0.000002728 -0.000001919 -0.000001719 48 1 0.000002596 -0.000000953 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000018 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 60 DE= 0.00D+00 DEPred=-6.65D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00293 0.00326 0.00452 0.00731 Eigenvalues --- 0.00869 0.00964 0.01491 0.01585 0.01655 Eigenvalues --- 0.01809 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02241 0.02269 0.02290 0.02434 Eigenvalues --- 0.02489 0.02577 0.02924 0.03378 0.04684 Eigenvalues --- 0.04815 0.04894 0.05278 0.05479 0.05561 Eigenvalues --- 0.05636 0.06051 0.06362 0.06738 0.07273 Eigenvalues --- 0.07326 0.08474 0.08502 0.09361 0.12726 Eigenvalues --- 0.15211 0.15714 0.15753 0.15912 0.15981 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16020 0.16098 0.16152 0.16991 0.18532 Eigenvalues --- 0.19354 0.20628 0.21311 0.22014 0.22132 Eigenvalues --- 0.22629 0.22954 0.23409 0.23720 0.23974 Eigenvalues --- 0.24255 0.24734 0.24946 0.24985 0.25021 Eigenvalues --- 0.25206 0.25494 0.25831 0.26095 0.27082 Eigenvalues --- 0.28002 0.29597 0.29696 0.30181 0.30587 Eigenvalues --- 0.31917 0.33592 0.34390 0.34472 0.34590 Eigenvalues --- 0.34612 0.34809 0.34902 0.34987 0.35294 Eigenvalues --- 0.35362 0.35390 0.35418 0.35431 0.35454 Eigenvalues --- 0.35668 0.35916 0.36015 0.36609 0.37220 Eigenvalues --- 0.40873 0.41421 0.42290 0.42358 0.42704 Eigenvalues --- 0.42972 0.43815 0.45377 0.46270 0.46566 Eigenvalues --- 0.46844 0.47006 0.47160 0.47344 0.47716 Eigenvalues --- 0.47981 0.48312 0.49514 0.51647 0.52307 Eigenvalues --- 0.52746 0.54187 0.54726 0.56019 0.59461 Eigenvalues --- 0.64043 0.67630 1.25787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.11804222D-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= 2.31008789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.585444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706138 2 9 0 -2.014574 10.796682 2.824241 3 9 0 2.463398 9.476727 0.053994 4 8 0 1.049183 8.394202 4.507036 5 7 0 1.083142 11.159723 5.095713 6 7 0 2.108401 10.875175 5.925211 7 7 0 2.701527 12.489225 4.454497 8 7 0 -0.529408 7.361512 6.476528 9 7 0 3.815046 4.264653 11.912758 10 6 0 3.051158 11.699287 5.502526 11 6 0 1.454759 12.114423 4.224616 12 6 0 -0.144499 10.404040 5.144507 13 6 0 -0.084155 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372471 15 6 0 -1.376578 7.099663 3.447251 16 6 0 -1.519661 7.874145 5.799958 17 6 0 -2.201431 7.296643 8.061835 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016171 4.736828 11.211174 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853078 10.892011 23 6 0 2.034608 5.316327 10.349438 24 6 0 2.251966 5.351357 8.964670 25 6 0 1.295249 5.915032 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203445 9.323685 2.033167 28 6 0 1.350282 9.800751 0.738567 29 6 0 0.393807 10.599933 0.128334 30 6 0 -0.749698 10.926432 0.851600 31 6 0 -0.894280 10.448271 2.144983 32 1 0 4.024242 11.735296 5.973489 33 1 0 0.793890 12.501146 3.462034 34 1 0 0.850297 7.942218 5.352174 35 1 0 -2.242560 8.956609 4.125286 36 1 0 -2.739561 7.104298 8.979496 37 1 0 -0.985712 6.851968 10.484578 38 1 0 0.697499 5.832643 11.965094 39 1 0 3.163992 4.935048 8.549194 40 1 0 1.454699 5.937310 7.061546 41 1 0 1.972476 8.706361 2.480774 42 1 0 0.542968 10.955977 -0.885303 43 1 0 -1.530236 11.547967 0.425600 44 1 0 -0.974818 11.057157 4.873908 45 1 0 -0.276671 10.078845 6.177617 46 1 0 -0.498257 6.482902 3.650939 47 1 0 -2.273625 6.494580 3.601254 48 1 0 -1.346446 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622067 4.241499 4.795982 0.000000 5 N 5.414151 3.858397 5.491495 2.827685 0.000000 6 N 5.917567 5.159564 6.045896 3.047686 1.349144 7 N 7.604057 5.269159 5.338189 4.416130 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351250 9 N 9.344871 12.619549 13.023938 8.918963 10.073599 10 C 7.198119 5.800823 5.913691 3.990300 2.080796 11 C 6.559110 3.966581 5.036753 3.752905 1.344753 12 C 4.052500 3.005825 5.794339 2.422952 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744790 3.803042 5.648898 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250360 17 C 1.714951 6.302189 9.520447 4.940417 5.874495 18 C 2.541750 6.310325 8.754661 4.026180 5.293008 19 C 8.184145 11.505254 12.134862 7.886120 9.076841 20 C 3.979980 7.583739 9.424505 4.683723 5.987619 21 C 4.700482 8.667660 10.763182 5.996319 6.959431 22 C 6.075093 9.888163 11.540061 6.874739 7.861842 23 C 6.759628 10.151786 11.112558 6.676679 7.915313 24 C 6.290320 9.249854 9.821584 5.529566 7.076164 25 C 4.973020 7.936081 8.907322 4.400379 6.065009 26 C 5.254783 2.375997 3.627857 2.357634 2.958370 27 C 6.423554 3.626454 2.351176 2.647218 3.572773 28 C 7.602478 4.082177 1.346350 4.033659 4.571969 29 C 7.848389 3.620348 2.355913 4.946493 5.046127 30 C 6.926493 2.346925 3.614112 4.796912 4.628847 31 C 5.593852 1.355670 4.073099 3.684500 3.622592 32 H 7.992781 6.875032 6.525165 4.707905 3.122795 33 H 6.729562 3.346557 4.852742 4.245490 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236097 35 H 2.858917 2.265076 6.244357 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001778 6.792886 37 H 4.426912 8.677563 11.295256 6.500022 7.202553 38 H 6.776694 10.749522 12.580622 7.893535 8.701431 39 H 7.115675 9.692853 9.658474 5.725139 7.416405 40 H 4.911197 7.321483 7.915221 3.567392 5.592509 41 H 6.561699 4.514862 2.593015 2.248478 3.694294 42 H 8.887209 4.508560 2.599714 5.991349 6.008815 43 H 7.368382 2.559783 4.514116 5.766954 5.365672 44 H 4.108973 2.313023 6.127859 3.364892 2.072418 45 H 3.472622 3.844571 6.735672 2.717858 2.046436 46 H 4.221851 4.646649 5.538267 2.603947 5.144011 47 H 3.518539 4.379377 6.626888 3.933199 5.938421 48 H 4.646038 3.475289 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428071 6.389131 0.000000 9 N 9.080879 11.158368 7.616916 0.000000 10 C 1.321595 1.358164 5.708365 9.846237 0.000000 11 C 2.203407 1.322025 5.621227 11.238210 2.086595 12 C 2.430437 3.594993 3.343563 9.958880 3.466709 13 C 3.268520 4.342277 2.936266 9.932651 4.233657 14 C 4.599198 5.839064 2.466997 10.019266 5.690943 15 C 5.704371 6.833217 3.156387 10.327393 6.707126 16 C 4.710064 6.397472 1.304278 8.879969 5.967626 17 C 5.995474 8.000924 2.305009 7.760191 7.315944 18 C 5.206128 7.320024 1.376169 6.856137 6.510269 19 C 8.151366 10.288408 6.471241 1.163345 9.003651 20 C 5.573477 7.803263 2.454857 5.389480 6.795786 21 C 6.460434 8.717489 3.724408 4.831534 7.646239 22 C 7.173272 9.427684 4.867730 3.509034 8.248500 23 C 7.104929 9.308360 5.075075 2.592286 8.078868 24 C 6.306464 8.455349 4.238822 3.509326 7.274707 25 C 5.490353 7.664074 2.858257 4.832229 6.592925 26 C 3.957633 4.230533 4.394417 11.253337 4.541653 27 C 4.286499 4.257667 5.157166 11.402657 4.592819 28 C 5.350739 4.781411 6.512091 12.711648 5.403030 29 C 6.051393 5.254586 7.186047 13.809898 6.095246 30 C 5.823476 5.228206 6.663107 13.695452 6.055982 31 C 4.846489 4.735944 5.331369 12.482961 5.329598 32 H 2.100616 2.150656 6.333938 9.546161 1.081664 33 H 3.230938 2.150396 6.103616 12.181212 3.146720 34 H 3.242442 4.990806 1.872159 8.084274 4.356829 35 H 5.084436 6.085372 3.317765 10.924915 6.119030 36 H 6.859366 8.892608 3.348997 7.722077 8.169190 37 H 6.822577 9.040811 4.065994 5.637479 8.038262 38 H 7.993620 10.234025 5.828129 3.490046 9.040022 39 H 6.579109 8.604999 4.881073 3.490969 7.419559 40 H 5.108923 7.160927 2.511430 5.648299 6.178965 41 H 4.072637 4.328643 4.902458 10.587076 4.387727 42 H 6.988577 5.960175 8.262369 14.807791 6.902745 43 H 6.628578 5.918259 7.425753 14.614155 6.840121 44 H 3.262606 3.967648 4.052725 10.891571 4.125043 45 H 2.527136 4.201039 2.745383 9.134485 3.762449 46 H 5.590978 6.852753 2.959203 9.580338 6.575515 47 H 6.617592 7.836830 3.472904 10.541612 7.684863 48 H 6.029060 6.810068 4.157570 11.271064 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732619 4.781334 3.914692 4.691861 18 C 6.619169 4.331639 4.226599 3.661970 4.345316 19 C 10.280024 8.883219 8.850713 8.889018 9.228094 20 C 7.320525 5.299247 5.225587 4.916119 5.463737 21 C 8.294832 6.323225 6.462142 6.129666 6.763791 22 C 9.166000 7.399233 7.522837 7.323898 7.872013 23 C 9.168630 7.597673 7.555121 7.514637 7.902953 24 C 8.297151 6.772466 6.532917 6.569593 6.831165 25 C 7.330957 5.582337 5.284275 5.209799 5.523562 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558730 2.529371 3.631772 3.688147 28 C 4.185276 4.691550 3.804255 4.784202 4.697725 29 C 4.494310 5.048776 4.347008 5.135727 5.138226 30 C 4.200975 4.366716 3.844401 4.425720 4.666320 31 C 3.552312 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157567 6.595695 7.552472 33 H 1.080664 2.847656 3.526295 4.801458 5.821268 34 H 4.363949 2.663327 1.921355 2.472349 3.049197 35 H 4.863314 2.745128 2.170149 1.093048 2.158218 36 H 8.080999 5.685928 5.840159 4.953271 5.697673 37 H 8.534427 6.468478 6.753688 6.299222 7.052524 38 H 9.997460 8.253910 8.482763 8.257869 8.857809 39 H 8.553764 7.242092 6.880416 7.045114 7.164647 40 H 6.797418 5.117045 4.578733 4.582205 4.736066 41 H 3.863146 3.802522 2.722929 3.875166 3.838192 42 H 5.318330 6.093920 5.431328 6.189491 6.109570 43 H 4.864524 5.049448 4.694522 5.099555 5.379721 44 H 2.728046 1.090511 2.193498 2.811295 4.225933 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988105 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202178 6.705161 27 C 4.868798 7.214355 6.516003 10.419263 7.308581 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577127 8.977049 8.524011 12.809454 9.495017 30 C 5.864771 8.201852 7.933825 12.641745 9.044877 31 C 4.513986 6.830120 6.574571 11.406490 7.713097 32 H 6.758214 7.926023 7.030317 8.799324 7.104446 33 H 5.676931 7.564190 7.156227 11.192513 8.008398 34 H 2.412849 4.131837 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942250 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647092 6.839884 42 H 7.644923 10.048568 9.603979 13.824591 10.567639 43 H 6.510054 8.765634 8.639023 13.542158 9.826066 44 H 3.359462 5.080248 4.953294 9.799770 6.063464 45 H 2.558975 3.872419 3.486080 8.044666 4.415515 46 H 2.756285 4.797810 4.168874 8.518048 5.050300 47 H 2.702954 4.532692 4.421026 9.433054 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949290 7.849506 6.649629 27 C 8.627090 9.520717 9.268771 8.057575 6.989296 28 C 10.013388 10.905026 10.627662 9.395686 8.354496 29 C 10.780254 11.773028 11.622378 10.444191 9.319613 30 C 10.267462 11.363590 11.376931 10.291421 9.073729 31 C 8.911882 10.034655 10.110802 9.076647 7.824021 32 H 7.864010 8.295897 8.019397 7.269305 6.781715 33 H 9.012497 9.970225 10.029822 9.139172 8.090589 34 H 5.029988 5.920671 5.768062 4.661262 3.470919 35 H 6.797941 8.064090 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568084 7.305825 6.341267 42 H 11.858825 12.839139 12.658991 11.460995 10.359968 43 H 11.003269 12.152276 12.248429 11.207977 9.956718 44 H 7.009044 8.164351 8.484999 7.726747 6.498025 45 H 5.334282 6.431835 6.740006 6.042418 4.861748 46 H 6.414795 7.393735 7.255770 6.089324 4.861996 47 H 6.811160 7.960484 8.092412 7.110145 5.798324 48 H 7.818127 8.910503 8.888991 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507788 5.412846 6.188452 6.973875 7.048298 33 H 3.029079 3.507942 3.875433 3.858527 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009088 5.062270 4.101934 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272390 9.073486 10.446862 11.099644 10.461893 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075391 8.097067 9.379260 10.520254 10.510310 40 H 5.840383 6.067558 7.410610 8.422290 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465140 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002523 5.433623 48 H 2.665099 3.207609 3.966966 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364413 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984717 4.935548 0.000000 35 H 2.822148 7.099984 4.714200 3.478506 0.000000 36 H 7.829290 8.731051 8.488441 5.171717 5.219331 37 H 9.082433 8.324449 9.186747 5.558880 6.815406 38 H 10.966875 9.044770 10.806491 6.942936 8.936761 39 H 9.374387 7.322408 9.420320 4.961573 8.060690 40 H 7.073829 6.434521 7.515125 2.703130 5.604241 41 H 3.371245 5.057989 4.092961 3.176183 4.531399 42 H 3.392061 7.731082 4.620589 6.934213 6.071462 43 H 2.137768 7.852796 3.940818 6.552823 4.572770 44 H 2.797187 5.163289 2.684552 3.641789 2.565133 45 H 4.096346 4.613388 3.793156 2.552761 3.055519 46 H 4.260150 7.309916 6.158294 2.615799 3.063792 47 H 4.433394 8.529696 6.745951 3.862675 2.517371 48 H 3.079700 7.765097 5.621461 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732155 9.991804 7.243497 5.377658 42 H 11.087141 12.184168 13.834924 11.494829 9.443023 43 H 9.714824 11.114493 13.068575 11.478644 9.188313 44 H 5.966177 7.011658 8.965329 8.253345 6.074632 45 H 4.771193 5.428203 7.243903 6.627307 4.575073 46 H 5.814043 6.860936 8.424835 6.308790 3.967865 47 H 5.432710 7.011889 8.900536 7.515446 5.117086 48 H 6.732088 8.111673 9.907497 8.018163 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539716 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455233 6.092838 4.758841 4.400456 47 H 4.916993 6.925782 6.014493 4.911583 4.844835 48 H 3.563054 5.188492 4.586298 4.420282 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717109052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173049983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000003035 -0.000001866 2 9 -0.000000493 -0.000001593 -0.000000937 3 9 0.000002141 0.000002641 0.000001286 4 8 0.000000645 0.000000776 0.000000286 5 7 -0.000002187 0.000000818 0.000000723 6 7 -0.000002027 0.000001316 0.000001427 7 7 -0.000002952 0.000002095 0.000001922 8 7 0.000000429 -0.000000907 -0.000000664 9 7 0.000000084 0.000001973 0.000001191 10 6 -0.000002716 0.000002356 0.000001921 11 6 -0.000002229 0.000001216 0.000001142 12 6 -0.000001503 -0.000000479 0.000000001 13 6 0.000000175 -0.000000149 -0.000000124 14 6 0.000000758 -0.000001312 -0.000000934 15 6 0.000002298 -0.000001092 -0.000001101 16 6 0.000000292 -0.000001615 -0.000001156 17 6 -0.000000392 -0.000002522 -0.000001619 18 6 -0.000000010 -0.000001413 -0.000000780 19 6 0.000000219 0.000001323 0.000000957 20 6 0.000000030 -0.000000674 -0.000000407 21 6 -0.000000708 -0.000001045 -0.000000614 22 6 -0.000000645 -0.000000398 -0.000000135 23 6 -0.000000018 0.000000729 0.000000420 24 6 0.000000787 0.000001078 0.000000502 25 6 0.000000760 0.000000386 0.000000116 26 6 0.000000494 0.000000186 0.000000056 27 6 0.000001261 0.000001253 0.000000531 28 6 0.000001385 0.000001612 0.000000803 29 6 0.000001150 0.000000870 0.000000343 30 6 0.000000508 -0.000000219 -0.000000241 31 6 0.000000071 -0.000000486 -0.000000371 32 1 -0.000003021 0.000003044 0.000002482 33 1 -0.000002293 0.000000691 0.000000894 34 1 0.000000562 0.000000406 0.000000250 35 1 0.000000345 -0.000001971 -0.000001333 36 1 -0.000000664 -0.000003152 -0.000001883 37 1 -0.000001290 -0.000001882 -0.000000973 38 1 -0.000001223 -0.000000689 -0.000000210 39 1 0.000001376 0.000001902 0.000000983 40 1 0.000001321 0.000000695 0.000000196 41 1 0.000001451 0.000001848 0.000000924 42 1 0.000001361 0.000001155 0.000000507 43 1 0.000000150 -0.000000808 -0.000000535 44 1 -0.000001846 -0.000001008 -0.000000346 45 1 -0.000001703 -0.000000603 -0.000000047 46 1 0.000002717 -0.000000432 -0.000000767 47 1 0.000002726 -0.000001934 -0.000001731 48 1 0.000002600 -0.000000952 -0.000001091 ------------------------------------------------------------------- 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 0.000000216 RMS 0.000000034 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 61 DE= -2.27D-11 DEPred=-3.59D-12 R= 6.34D+00 Trust test= 6.34D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00243 0.00302 0.00343 0.00480 0.00680 Eigenvalues --- 0.00877 0.00966 0.01498 0.01588 0.01655 Eigenvalues --- 0.01809 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02272 0.02289 0.02430 Eigenvalues --- 0.02490 0.02595 0.02929 0.03378 0.04686 Eigenvalues --- 0.04814 0.04908 0.05275 0.05468 0.05558 Eigenvalues --- 0.05636 0.06046 0.06378 0.06727 0.07252 Eigenvalues --- 0.07303 0.08487 0.08489 0.09358 0.12707 Eigenvalues --- 0.15100 0.15663 0.15744 0.15906 0.15981 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16017 Eigenvalues --- 0.16019 0.16098 0.16147 0.16963 0.18525 Eigenvalues --- 0.19270 0.20636 0.21286 0.22010 0.22133 Eigenvalues --- 0.22643 0.22953 0.23404 0.23718 0.23972 Eigenvalues --- 0.24249 0.24734 0.24947 0.24981 0.25021 Eigenvalues --- 0.25207 0.25496 0.25833 0.26099 0.27034 Eigenvalues --- 0.27974 0.29611 0.29706 0.30175 0.30573 Eigenvalues --- 0.31862 0.33597 0.34385 0.34473 0.34583 Eigenvalues --- 0.34612 0.34807 0.34896 0.34985 0.35292 Eigenvalues --- 0.35361 0.35389 0.35415 0.35432 0.35453 Eigenvalues --- 0.35668 0.35917 0.36013 0.36615 0.37200 Eigenvalues --- 0.40924 0.41413 0.42279 0.42307 0.42712 Eigenvalues --- 0.42953 0.43798 0.45377 0.46188 0.46535 Eigenvalues --- 0.46832 0.46943 0.47167 0.47308 0.47718 Eigenvalues --- 0.47980 0.48287 0.49512 0.51445 0.52271 Eigenvalues --- 0.52815 0.54218 0.54729 0.56000 0.59401 Eigenvalues --- 0.63887 0.67566 1.25789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.07024197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42750291D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.480726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984134 6.706140 2 9 0 -2.014574 10.796674 2.824238 3 9 0 2.463412 9.476740 0.054004 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083134 11.159729 5.095710 6 7 0 2.108405 10.875180 5.925193 7 7 0 2.701501 12.489250 4.454489 8 7 0 -0.529408 7.361505 6.476528 9 7 0 3.815038 4.264635 11.912756 10 6 0 3.051150 11.699305 5.502507 11 6 0 1.454734 12.114441 4.224619 12 6 0 -0.144501 10.404036 5.144509 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387671 8.321920 4.372470 15 6 0 -1.376570 7.099657 3.447252 16 6 0 -1.519659 7.874142 5.799958 17 6 0 -2.201428 7.296652 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111804 6.450758 8.664154 21 6 0 -0.089837 6.417469 10.052388 22 6 0 0.857303 5.853096 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251950 5.351322 8.964666 25 6 0 1.295234 5.915002 8.134222 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203453 9.323689 2.033172 28 6 0 1.350292 9.800758 0.738574 29 6 0 0.393816 10.599937 0.128339 30 6 0 -0.749693 10.926430 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024240 11.735316 5.973459 33 1 0 0.793854 12.501166 3.462047 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242558 8.956602 4.125283 36 1 0 -2.739556 7.104313 8.979502 37 1 0 -0.985688 6.852013 10.484582 38 1 0 0.697520 5.832680 11.965098 39 1 0 3.163964 4.934991 8.549189 40 1 0 1.454675 5.937261 7.061541 41 1 0 1.972484 8.706368 2.480781 42 1 0 0.542979 10.955984 -0.885297 43 1 0 -1.530232 11.547964 0.425600 44 1 0 -0.974825 11.057148 4.873911 45 1 0 -0.276667 10.078842 6.177619 46 1 0 -0.498249 6.482898 3.650943 47 1 0 -2.273616 6.494573 3.601252 48 1 0 -1.346435 7.412660 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414142 3.858392 5.491485 2.827691 0.000000 6 N 5.917568 5.159558 6.045868 3.047682 1.349144 7 N 7.604047 5.269146 5.338180 4.416146 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351259 9 N 9.344871 12.619551 13.023937 8.918963 10.073616 10 C 7.198118 5.800813 5.913663 3.990305 2.080796 11 C 6.559096 3.966570 5.036757 3.752921 1.344753 12 C 4.052489 3.005827 5.794336 2.422952 1.442408 13 C 4.016688 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744797 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302184 9.520448 4.940415 5.874489 18 C 2.541750 6.310322 8.754661 4.026179 5.293011 19 C 8.184144 11.505256 12.134861 7.886120 9.076857 20 C 3.979980 7.583738 9.424506 4.683723 5.987627 21 C 4.700483 8.667652 10.763173 5.996310 6.959421 22 C 6.075093 9.888156 11.540053 6.874731 7.861837 23 C 6.759627 10.151787 11.112558 6.676678 7.915327 24 C 6.290318 9.249861 9.821593 5.529574 7.076195 25 C 4.973019 7.936088 8.907331 4.400390 6.065040 26 C 5.254780 2.375997 3.627857 2.357634 2.958364 27 C 6.423553 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033658 4.571959 29 C 7.848388 3.620348 2.355913 4.946493 5.046117 30 C 6.926490 2.346925 3.614112 4.796912 4.628837 31 C 5.593848 1.355670 4.073099 3.684500 3.622584 32 H 7.992783 6.875021 6.525127 4.707908 3.122795 33 H 6.729541 3.346544 4.852766 4.245511 2.133539 34 H 4.077371 4.769267 5.746958 0.978828 3.236107 35 H 2.858916 2.265074 6.244358 3.361191 4.105572 36 H 2.451072 7.214319 10.600179 6.001775 6.792878 37 H 4.426913 8.677547 11.295240 6.500006 7.202526 38 H 6.776696 10.749512 12.580608 7.893523 8.701416 39 H 7.115673 9.692866 9.658490 5.725155 7.416450 40 H 4.911194 7.321496 7.915241 3.567415 5.592557 41 H 6.561700 4.514862 2.593015 2.248477 3.694289 42 H 8.887208 4.508560 2.599714 5.991349 6.008803 43 H 7.368378 2.559783 4.514116 5.766954 5.365662 44 H 4.108954 2.313025 6.127860 3.364892 2.072417 45 H 3.472614 3.844576 6.735668 2.717856 2.046437 46 H 4.221858 4.646649 5.538276 2.603946 5.144014 47 H 3.518551 4.379375 6.626895 3.933198 5.938422 48 H 4.646045 3.475289 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428085 6.389146 0.000000 9 N 9.080904 11.158405 7.616915 0.000000 10 C 1.321595 1.358164 5.708382 9.846275 0.000000 11 C 2.203407 1.322025 5.621238 11.238235 2.086595 12 C 2.430438 3.594993 3.343564 9.958884 3.466709 13 C 3.268516 4.342281 2.936266 9.932652 4.233656 14 C 4.599199 5.839067 2.466996 10.019264 5.690944 15 C 5.704368 6.833221 3.156384 10.327386 6.707126 16 C 4.710071 6.397476 1.304278 8.879968 5.967633 17 C 5.995480 8.000922 2.305009 7.760191 7.315949 18 C 5.206140 7.320034 1.376169 6.856137 6.510283 19 C 8.151390 10.288443 6.471240 1.163345 9.003687 20 C 5.573494 7.803281 2.454857 5.389480 6.795808 21 C 6.460433 8.717486 3.724406 4.831534 7.646241 22 C 7.173276 9.427689 4.867728 3.509034 8.248509 23 C 7.104952 9.308390 5.075074 2.592286 8.078901 24 C 6.306506 8.455401 4.238823 3.509326 7.274762 25 C 5.490394 7.664122 2.858259 4.832229 6.592976 26 C 3.957619 4.230529 4.394417 11.253338 4.541640 27 C 4.286477 4.257664 5.157168 11.402656 4.592800 28 C 5.350713 4.781399 6.512092 12.711648 5.403004 29 C 6.051370 5.254568 7.186048 13.809898 6.095220 30 C 5.823458 5.228187 6.663108 13.695452 6.055960 31 C 4.846476 4.735931 5.331369 12.482961 5.329583 32 H 2.100616 2.150656 6.333957 9.546208 1.081663 33 H 3.230938 2.150396 6.103624 12.181234 3.146720 34 H 3.242448 4.990825 1.872160 8.084274 4.356843 35 H 5.084437 6.085368 3.317765 10.924915 6.119029 36 H 6.859371 8.892603 3.348997 7.722076 8.169193 37 H 6.822560 9.040787 4.065990 5.637480 8.038245 38 H 7.993614 10.234017 5.828127 3.490047 9.040019 39 H 6.579165 8.605073 4.881075 3.490968 7.419632 40 H 5.108981 7.160995 2.511433 5.648299 6.179034 41 H 4.072615 4.328647 4.902460 10.587075 4.387712 42 H 6.988552 5.960154 8.262370 14.807791 6.902716 43 H 6.628562 5.918237 7.425753 14.614155 6.840098 44 H 3.262608 3.967645 4.052721 10.891572 4.125042 45 H 2.527141 4.201040 2.745386 9.134487 3.762452 46 H 5.590975 6.852763 2.959198 9.580329 6.575518 47 H 6.617592 7.836834 3.472901 10.541605 7.684864 48 H 6.029052 6.810069 4.157567 11.271056 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953140 2.505738 1.501881 2.481033 17 C 7.162602 4.732610 4.781330 3.914692 4.691866 18 C 6.619172 4.331635 4.226597 3.661970 4.345315 19 C 10.280048 8.883222 8.850713 8.889016 9.228088 20 C 7.320535 5.299245 5.225586 4.916119 5.463734 21 C 8.294822 6.323209 6.462132 6.129663 6.763792 22 C 9.165998 7.399221 7.522830 7.323895 7.872012 23 C 9.168650 7.597675 7.555121 7.514636 7.902947 24 C 8.297191 6.772481 6.532925 6.569593 6.831156 25 C 7.330995 5.582352 5.284284 5.209800 5.523553 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691547 3.804255 4.784204 4.697730 29 C 4.494304 5.048774 4.347008 5.135728 5.138230 30 C 4.200965 4.366715 3.844401 4.425720 4.666323 31 C 3.552305 3.092131 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157564 6.595697 7.552470 33 H 1.080664 2.847655 3.526305 4.801460 5.821276 34 H 4.363966 2.663329 1.921355 2.472349 3.049193 35 H 4.863310 2.745129 2.170150 1.093048 2.158217 36 H 8.080988 5.685917 5.840155 4.953272 5.697678 37 H 8.534398 6.468450 6.753671 6.299217 7.052527 38 H 9.997445 8.253892 8.482751 8.257865 8.857809 39 H 8.553822 7.242116 6.880430 7.045116 7.164635 40 H 6.797475 5.117075 4.578752 4.582208 4.736053 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318323 6.093918 5.431328 6.189492 6.109575 43 H 4.864510 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705160 27 C 4.868799 7.214354 6.516002 10.419263 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693168 29 C 6.577128 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201849 7.933824 12.641746 9.044876 31 C 4.513985 6.830116 6.574569 11.406491 7.713096 32 H 6.758224 7.926034 7.030336 8.799369 7.104474 33 H 5.676928 7.564175 7.156226 11.192532 8.008404 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236388 9.647091 6.839884 42 H 7.644924 10.048567 9.603978 13.824590 10.567638 43 H 6.510054 8.765631 8.639021 13.542158 9.826065 44 H 3.359454 5.080232 4.953285 9.799771 6.063458 45 H 2.558976 3.872410 3.486076 8.044667 4.415513 46 H 2.756285 4.797814 4.168872 8.518039 5.050296 47 H 2.702955 4.532700 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949290 7.849513 6.649638 27 C 8.627081 9.520709 9.268770 8.057583 6.989305 28 C 10.013379 10.905018 10.627662 9.395694 8.354505 29 C 10.780245 11.773020 11.622378 10.444199 9.319621 30 C 10.267453 11.363583 11.376931 10.291428 9.073737 31 C 8.911873 10.034648 10.110802 9.076654 7.824029 32 H 7.864019 8.295914 8.019438 7.269368 6.781772 33 H 9.012483 9.970218 10.029838 9.139208 8.090622 34 H 5.029980 5.920664 5.768062 4.661270 3.470928 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568084 7.305833 6.341277 42 H 11.858816 12.839131 12.658990 11.461003 10.359977 43 H 11.003261 12.152269 12.248429 11.207984 9.956725 44 H 7.009025 8.164337 8.484997 7.726758 6.498035 45 H 5.334265 6.431821 6.740006 6.042431 4.861763 46 H 6.414794 7.393732 7.255762 6.089312 4.861984 47 H 6.811166 7.960486 8.092407 7.110132 5.798312 48 H 7.818126 8.910501 8.888985 7.764517 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412822 6.188419 6.973842 7.048272 33 H 3.029092 3.507965 3.875453 3.858537 3.417126 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101933 36 H 7.271821 8.290021 9.587000 10.019006 9.199505 37 H 8.272374 9.073470 10.446846 11.099628 10.461877 38 H 9.975327 10.539747 11.925041 12.764319 12.310585 39 H 8.075405 8.097083 9.379276 10.520268 10.510324 40 H 5.840400 6.067577 7.410629 8.422307 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685521 4.786147 5.491314 5.257805 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364395 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984729 4.935566 0.000000 35 H 2.822147 7.099983 4.714193 3.478507 0.000000 36 H 7.829286 8.731060 8.488422 5.171715 5.219332 37 H 9.082417 8.324438 9.186713 5.558866 6.815402 38 H 10.966864 9.044773 10.806473 6.942926 8.936758 39 H 9.374400 7.322492 9.420374 4.961586 8.060694 40 H 7.073845 6.434596 7.515177 2.703153 5.604244 41 H 3.371245 5.057967 4.092987 3.176183 4.531400 42 H 3.392061 7.731045 4.620598 6.934213 6.071462 43 H 2.137768 7.852770 3.940810 6.552824 4.572769 44 H 2.797189 5.163290 2.684543 3.641789 2.565129 45 H 4.096348 4.613393 3.793152 2.552761 3.055525 46 H 4.260153 7.309917 6.158309 2.615794 3.063792 47 H 4.433395 8.529698 6.745955 3.862673 2.517371 48 H 3.079702 7.765089 5.621470 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732139 9.991791 7.243513 5.377680 42 H 11.087139 12.184152 13.834911 11.494844 9.443039 43 H 9.714820 11.114477 13.068564 11.478658 9.188327 44 H 5.966159 7.011626 8.965307 8.253366 6.074654 45 H 4.771183 5.428173 7.243883 6.627329 4.575101 46 H 5.814048 6.860938 8.424834 6.308775 3.967847 47 H 5.432721 7.011901 8.900543 7.515428 5.117064 48 H 6.732094 8.111674 9.907496 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509639 0.000000 45 H 4.539712 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455240 6.092841 4.758838 4.400456 47 H 4.916998 6.925787 6.014494 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717191836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173132590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000011 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3506. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000280 -0.000002996 -0.000001880 2 9 -0.000000474 -0.000001579 -0.000000928 3 9 0.000002150 0.000002623 0.000001273 4 8 0.000000650 0.000000738 0.000000410 5 7 -0.000001972 0.000000791 0.000000812 6 7 -0.000002309 0.000001510 0.000001300 7 7 -0.000002797 0.000002271 0.000001762 8 7 0.000000369 -0.000000847 -0.000000675 9 7 0.000000153 0.000001935 0.000001250 10 6 -0.000002739 0.000002134 0.000002099 11 6 -0.000002511 0.000000972 0.000001176 12 6 -0.000001353 -0.000000314 0.000000017 13 6 0.000000020 -0.000000124 -0.000000160 14 6 0.000000798 -0.000001254 -0.000000983 15 6 0.000002281 -0.000001157 -0.000001159 16 6 0.000000482 -0.000001702 -0.000001046 17 6 -0.000000319 -0.000002577 -0.000001560 18 6 0.000000063 -0.000001400 -0.000000900 19 6 -0.000000044 0.000001476 0.000000751 20 6 0.000000011 -0.000000670 -0.000000518 21 6 -0.000000670 -0.000001107 -0.000000522 22 6 -0.000000638 -0.000000423 -0.000000154 23 6 0.000000156 0.000000646 0.000000443 24 6 0.000000782 0.000001097 0.000000643 25 6 0.000000764 0.000000425 0.000000143 26 6 0.000000539 0.000000155 0.000000000 27 6 0.000001120 0.000001263 0.000000658 28 6 0.000001437 0.000001599 0.000000760 29 6 0.000001151 0.000000869 0.000000324 30 6 0.000000414 -0.000000203 -0.000000168 31 6 0.000000178 -0.000000552 -0.000000349 32 1 -0.000002957 0.000003069 0.000002507 33 1 -0.000002259 0.000000713 0.000000866 34 1 0.000000558 0.000000468 0.000000161 35 1 0.000000361 -0.000001984 -0.000001320 36 1 -0.000000742 -0.000003147 -0.000001871 37 1 -0.000001320 -0.000001920 -0.000000961 38 1 -0.000001254 -0.000000711 -0.000000239 39 1 0.000001366 0.000001954 0.000000970 40 1 0.000001344 0.000000714 0.000000213 41 1 0.000001454 0.000001853 0.000000902 42 1 0.000001368 0.000001159 0.000000479 43 1 0.000000158 -0.000000799 -0.000000547 44 1 -0.000001829 -0.000001021 -0.000000288 45 1 -0.000001690 -0.000000647 -0.000000131 46 1 0.000002706 -0.000000420 -0.000000763 47 1 0.000002725 -0.000001926 -0.000001721 48 1 0.000002596 -0.000000956 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000041 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= 5.37D-11 DEPred=-7.48D-12 R=-7.17D+00 Trust test=-7.17D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00223 0.00284 0.00322 0.00438 0.00776 Eigenvalues --- 0.00869 0.00964 0.01486 0.01593 0.01655 Eigenvalues --- 0.01809 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02270 0.02293 0.02436 Eigenvalues --- 0.02488 0.02571 0.02924 0.03379 0.04684 Eigenvalues --- 0.04817 0.04898 0.05278 0.05492 0.05563 Eigenvalues --- 0.05636 0.06057 0.06353 0.06745 0.07284 Eigenvalues --- 0.07361 0.08475 0.08516 0.09365 0.12733 Eigenvalues --- 0.15246 0.15705 0.15756 0.15912 0.15982 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16019 Eigenvalues --- 0.16020 0.16095 0.16156 0.17010 0.18544 Eigenvalues --- 0.19395 0.20552 0.21320 0.22015 0.22089 Eigenvalues --- 0.22603 0.22951 0.23414 0.23728 0.23977 Eigenvalues --- 0.24246 0.24731 0.24946 0.24981 0.25026 Eigenvalues --- 0.25205 0.25496 0.25832 0.26098 0.27095 Eigenvalues --- 0.28018 0.29604 0.29713 0.30178 0.30590 Eigenvalues --- 0.31915 0.33596 0.34393 0.34473 0.34593 Eigenvalues --- 0.34611 0.34806 0.34900 0.34992 0.35295 Eigenvalues --- 0.35361 0.35390 0.35422 0.35431 0.35454 Eigenvalues --- 0.35668 0.35916 0.36013 0.36614 0.37236 Eigenvalues --- 0.40785 0.41418 0.42291 0.42383 0.42749 Eigenvalues --- 0.42968 0.43810 0.45376 0.46336 0.46574 Eigenvalues --- 0.46850 0.47051 0.47175 0.47374 0.47735 Eigenvalues --- 0.48020 0.48342 0.49527 0.51565 0.52330 Eigenvalues --- 0.52797 0.54247 0.54757 0.56024 0.59560 Eigenvalues --- 0.64037 0.67597 1.25766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.73948085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22914368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 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-0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.771158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995481 7.984122 6.706136 2 9 0 -2.014573 10.796691 2.824243 3 9 0 2.463385 9.476714 0.053984 4 8 0 1.049182 8.394205 4.507034 5 7 0 1.083148 11.159721 5.095715 6 7 0 2.108399 10.875175 5.925223 7 7 0 2.701543 12.489210 4.454500 8 7 0 -0.529407 7.361517 6.476529 9 7 0 3.815048 4.264662 11.912761 10 6 0 3.051163 11.699280 5.502539 11 6 0 1.454776 12.114411 4.224612 12 6 0 -0.144497 10.404043 5.144507 13 6 0 -0.084156 9.167641 4.204675 14 6 0 -1.387675 8.321929 4.372471 15 6 0 -1.376581 7.099667 3.447252 16 6 0 -1.519661 7.874149 5.799959 17 6 0 -2.201433 7.296638 8.061832 18 6 0 -0.888155 7.035745 7.764556 19 6 0 3.016173 4.736835 11.211176 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089859 6.417429 10.052383 22 6 0 0.857284 5.853062 10.892009 23 6 0 2.034610 5.316333 10.349439 24 6 0 2.251978 5.351382 8.964673 25 6 0 1.295260 5.915055 8.134228 26 6 0 0.062668 9.644586 2.768708 27 6 0 1.203439 9.323681 2.033162 28 6 0 1.350273 9.800744 0.738560 29 6 0 0.393799 10.599929 0.128330 30 6 0 -0.749703 10.926433 0.851599 31 6 0 -0.894282 10.448275 2.144983 32 1 0 4.024243 11.735288 5.973510 33 1 0 0.793915 12.501130 3.462021 34 1 0 0.850296 7.942222 5.352172 35 1 0 -2.242561 8.956613 4.125288 36 1 0 -2.739565 7.104290 8.979492 37 1 0 -0.985731 6.851933 10.484574 38 1 0 0.697482 5.832611 11.965091 39 1 0 3.164013 4.935089 8.549199 40 1 0 1.454719 5.937347 7.061550 41 1 0 1.972468 8.706355 2.480767 42 1 0 0.542957 10.955970 -0.885309 43 1 0 -1.530240 11.547971 0.425600 44 1 0 -0.974813 11.057163 4.873909 45 1 0 -0.276669 10.078847 6.177616 46 1 0 -0.498260 6.482906 3.650937 47 1 0 -2.273628 6.494585 3.601256 48 1 0 -1.346451 7.412672 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893037 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622068 4.241499 4.795983 0.000000 5 N 5.414157 3.858400 5.491504 2.827680 0.000000 6 N 5.917567 5.159567 6.045920 3.047689 1.349144 7 N 7.604062 5.269166 5.338201 4.416120 2.190411 8 N 2.553796 5.229277 7.394589 2.727141 4.351245 9 N 9.344872 12.619550 13.023942 8.918965 10.073591 10 C 7.198121 5.800829 5.913716 3.990298 2.080796 11 C 6.559119 3.966586 5.036752 3.752892 1.344753 12 C 4.052507 3.005824 5.794343 2.422950 1.442408 13 C 4.016695 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985709 5.900299 2.441639 3.831593 15 C 3.744786 3.803046 5.648890 2.946743 5.025110 16 C 1.735309 4.200128 7.172802 2.922510 4.250359 17 C 1.714952 6.302192 9.520446 4.940419 5.874499 18 C 2.541750 6.310327 8.754660 4.026182 5.293007 19 C 8.184145 11.505255 12.134865 7.886122 9.076833 20 C 3.979980 7.583740 9.424506 4.683725 5.987616 21 C 4.700482 8.667667 10.763190 5.996328 6.959442 22 C 6.075092 9.888168 11.540069 6.874747 7.861849 23 C 6.759628 10.151787 11.112561 6.676681 7.915307 24 C 6.290321 9.249850 9.821580 5.529560 7.076143 25 C 4.973022 7.936076 8.907316 4.400372 6.064988 26 C 5.254784 2.375997 3.627857 2.357634 2.958373 27 C 6.423553 3.626454 2.351176 2.647218 3.572778 28 C 7.602477 4.082178 1.346350 4.033659 4.571977 29 C 7.848388 3.620348 2.355913 4.946493 5.046135 30 C 6.926494 2.346925 3.614112 4.796913 4.628853 31 C 5.593854 1.355670 4.073099 3.684500 3.622596 32 H 7.992779 6.875038 6.525199 4.707906 3.122795 33 H 6.729574 3.346562 4.852724 4.245473 2.133539 34 H 4.077373 4.769265 5.746958 0.978827 3.236091 35 H 2.858917 2.265079 6.244353 3.361191 4.105575 36 H 2.451070 7.214328 10.600178 6.001780 6.792891 37 H 4.426911 8.677575 11.295268 6.500035 7.202576 38 H 6.776693 10.749531 12.580634 7.893546 8.701446 39 H 7.115676 9.692845 9.658464 5.725128 7.416373 40 H 4.911200 7.321474 7.915207 3.567375 5.592474 41 H 6.561698 4.514862 2.593015 2.248478 3.694299 42 H 8.887208 4.508560 2.599714 5.991349 6.008824 43 H 7.368384 2.559783 4.514116 5.766954 5.365679 44 H 4.108982 2.313023 6.127863 3.364892 2.072419 45 H 3.472628 3.844570 6.735676 2.717856 2.046436 46 H 4.221848 4.646651 5.538258 2.603948 5.144009 47 H 3.518532 4.379380 6.626879 3.933199 5.938420 48 H 4.646035 3.475293 4.927531 3.337751 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428065 6.389122 0.000000 9 N 9.080867 11.158349 7.616916 0.000000 10 C 1.321595 1.358164 5.708356 9.846218 0.000000 11 C 2.203408 1.322025 5.621220 11.238197 2.086595 12 C 2.430437 3.594993 3.343562 9.958879 3.466708 13 C 3.268525 4.342275 2.936266 9.932653 4.233660 14 C 4.599199 5.839063 2.466997 10.019267 5.690943 15 C 5.704375 6.833214 3.156389 10.327397 6.707128 16 C 4.710060 6.397469 1.304278 8.879970 5.967622 17 C 5.995472 8.000927 2.305009 7.760191 7.315942 18 C 5.206122 7.320020 1.376169 6.856138 6.510262 19 C 8.151354 10.288390 6.471241 1.163345 9.003632 20 C 5.573469 7.803254 2.454857 5.389481 6.795775 21 C 6.460440 8.717496 3.724410 4.831533 7.646244 22 C 7.173275 9.427687 4.867732 3.509034 8.248500 23 C 7.104918 9.308344 5.075076 2.592286 8.078851 24 C 6.306439 8.455315 4.238821 3.509326 7.274674 25 C 5.490327 7.664042 2.858256 4.832229 6.592893 26 C 3.957644 4.230536 4.394417 11.253340 4.541662 27 C 4.286517 4.257672 5.157166 11.402660 4.592836 28 C 5.350760 4.781421 6.512090 12.711652 5.403051 29 C 6.051412 5.254600 7.186046 13.809901 6.095267 30 C 5.823490 5.228218 6.663107 13.695454 6.055998 31 C 4.846499 4.735952 5.331370 12.482962 5.329609 32 H 2.100616 2.150657 6.333928 9.546137 1.081664 33 H 3.230938 2.150396 6.103611 12.181201 3.146720 34 H 3.242441 4.990794 1.872158 8.084277 4.356823 35 H 5.084437 6.085375 3.317765 10.924915 6.119032 36 H 6.859365 8.892613 3.348998 7.722078 8.169189 37 H 6.822595 9.040834 4.065997 5.637478 8.038281 38 H 7.993631 10.234038 5.828131 3.490046 9.040033 39 H 6.579072 8.604951 4.881072 3.490969 7.419511 40 H 5.108883 7.160879 2.511427 5.648299 6.178918 41 H 4.072657 4.328644 4.902457 10.587079 4.387743 42 H 6.988596 5.960191 8.262368 14.807795 6.902768 43 H 6.628590 5.918273 7.425753 14.614156 6.840136 44 H 3.262603 3.967652 4.052725 10.891569 4.125042 45 H 2.527130 4.201038 2.745380 9.134483 3.762445 46 H 5.590982 6.852747 2.959205 9.580343 6.575515 47 H 6.617594 7.836828 3.472905 10.541615 7.684863 48 H 6.029066 6.810068 4.157572 11.271068 6.880232 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324479 1.554225 0.000000 14 C 4.741762 2.544942 1.562864 0.000000 15 C 5.811069 3.913771 2.553540 1.532997 0.000000 16 C 5.413762 2.953144 2.505739 1.501882 2.481033 17 C 7.162616 4.732625 4.781337 3.914692 4.691858 18 C 6.619168 4.331642 4.226600 3.661971 4.345315 19 C 10.280012 8.883217 8.850714 8.889019 9.228097 20 C 7.320520 5.299248 5.225588 4.916120 5.463738 21 C 8.294842 6.323236 6.462150 6.129669 6.763790 22 C 9.166006 7.399242 7.522844 7.323901 7.872013 23 C 9.168619 7.597672 7.555122 7.514638 7.902955 24 C 8.297124 6.772455 6.532912 6.569593 6.831170 25 C 7.330932 5.582325 5.284269 5.209798 5.523567 26 C 3.187107 2.502821 1.520209 2.534753 3.001412 27 C 3.557218 3.558733 2.529371 3.631769 3.688142 28 C 4.185276 4.691554 3.804255 4.784199 4.697719 29 C 4.494314 5.048779 4.347008 5.135724 5.138221 30 C 4.200981 4.366718 3.844401 4.425719 4.666318 31 C 3.552315 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157571 6.595696 7.552474 33 H 1.080664 2.847657 3.526286 4.801455 5.821260 34 H 4.363937 2.663325 1.921354 2.472348 3.049197 35 H 4.863317 2.745129 2.170149 1.093048 2.158218 36 H 8.081008 5.685935 5.840162 4.953271 5.697669 37 H 8.534452 6.468499 6.753701 6.299226 7.052521 38 H 9.997475 8.253925 8.482773 8.257872 8.857807 39 H 8.553725 7.242073 6.880406 7.045112 7.164654 40 H 6.797377 5.117023 4.578720 4.582203 4.736075 41 H 3.863139 3.802525 2.722930 3.875163 3.838186 42 H 5.318335 6.093923 5.431328 6.189488 6.109565 43 H 4.864532 5.049449 4.694522 5.099555 5.379721 44 H 2.728052 1.090511 2.193499 2.811298 4.225937 45 H 3.309931 1.091117 2.181709 2.753115 4.188103 46 H 5.988097 4.210845 2.772347 2.166489 1.092396 47 H 6.772888 4.711548 3.507581 2.172296 1.092947 48 H 5.768982 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716935 3.032168 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760436 2.481916 3.717169 1.402986 26 C 3.850545 6.217410 5.715647 10.202180 6.705162 27 C 4.868796 7.214356 6.516003 10.419266 7.308582 28 C 6.129115 8.515602 7.875304 11.751344 8.693170 29 C 6.577126 8.977050 8.524011 12.809457 9.495018 30 C 5.864771 8.201854 7.933826 12.641747 9.044878 31 C 4.513986 6.830122 6.574572 11.406492 7.713099 32 H 6.758209 7.926018 7.030307 8.799301 7.104432 33 H 5.676931 7.564200 7.156228 11.192502 8.008395 34 H 2.412849 4.131838 3.108618 7.020929 3.706620 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942252 37 H 4.824482 2.746884 2.727968 4.584411 2.163205 38 H 6.862394 5.077648 4.648254 2.673095 3.409006 39 H 6.175208 5.882385 4.631251 2.673440 3.409759 40 H 3.766928 4.026870 2.681372 4.593339 2.152986 41 H 4.889229 7.110348 6.236388 9.647095 6.839885 42 H 7.644921 10.048569 9.603979 13.824593 10.567640 43 H 6.510055 8.765636 8.639024 13.542159 9.826067 44 H 3.359466 5.080256 4.953298 9.799769 6.063466 45 H 2.558974 3.872425 3.486082 8.044664 4.415515 46 H 2.756285 4.797807 4.168874 8.518052 5.050301 47 H 2.702953 4.532686 4.421024 9.433056 5.596886 48 H 3.435156 5.726851 5.396925 10.189368 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968044 8.999728 8.949292 7.849501 6.649624 27 C 8.627098 9.520725 9.268773 8.057570 6.989290 28 C 10.013396 10.905034 10.627665 9.395682 8.354491 29 C 10.780262 11.773035 11.622380 10.444187 9.319607 30 C 10.267469 11.363597 11.376932 10.291417 9.073724 31 C 8.911890 10.034662 10.110803 9.076643 7.824017 32 H 7.864011 8.295894 8.019376 7.269267 6.781679 33 H 9.012510 9.970233 10.029814 9.139148 8.090565 34 H 5.029996 5.920678 5.768065 4.661258 3.470913 35 H 6.797943 8.064092 8.383668 7.524508 6.151330 36 H 2.940036 4.261527 5.278853 5.290407 4.290520 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174456 8.951755 8.568087 7.305820 6.341261 42 H 11.858832 12.839147 12.658993 11.460991 10.359963 43 H 11.003277 12.152283 12.248431 11.207973 9.956713 44 H 7.009056 8.164360 8.484998 7.726738 6.498015 45 H 5.334294 6.431844 6.740005 6.042406 4.861734 46 H 6.414794 7.393736 7.255774 6.089331 4.862002 47 H 6.811155 7.960479 8.092414 7.110152 5.798331 48 H 7.818127 8.910504 8.888994 7.764530 6.488362 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507800 5.412867 6.188480 6.973901 7.048318 33 H 3.029066 3.507924 3.875417 3.858517 3.417123 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048042 5.009086 5.062268 4.101933 36 H 7.271826 8.290023 9.587002 10.019009 9.199510 37 H 8.272403 9.073499 10.446875 11.099657 10.461906 38 H 9.975350 10.539771 11.925066 12.764343 12.310608 39 H 8.075381 8.097057 9.379251 10.520244 10.510301 40 H 5.840370 6.067544 7.410597 8.422278 8.265225 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977385 4.907721 4.960110 4.030725 45 H 3.453170 4.465142 5.683979 6.108594 5.413744 46 H 3.330044 3.685509 4.786133 5.491303 5.257799 47 H 4.009230 4.748968 5.679646 6.002519 5.433621 48 H 2.665098 3.207604 3.966959 4.283592 3.886034 31 32 33 34 35 31 C 0.000000 32 H 6.364426 0.000000 33 H 2.966279 4.162825 0.000000 34 H 4.428308 4.984712 4.935533 0.000000 35 H 2.822148 7.099986 4.714203 3.478505 0.000000 36 H 7.829293 8.731047 8.488454 5.171719 5.219331 37 H 9.082446 8.324464 9.186774 5.558891 6.815411 38 H 10.966886 9.044776 10.806509 6.942946 8.936764 39 H 9.374378 7.322355 9.420282 4.961564 8.060688 40 H 7.073818 6.434471 7.515086 2.703114 5.604238 41 H 3.371245 5.058010 4.092940 3.176183 4.531396 42 H 3.392061 7.731111 4.620582 6.934213 6.071460 43 H 2.137768 7.852813 3.940820 6.552823 4.572770 44 H 2.797189 5.163288 2.684561 3.641787 2.565137 45 H 4.096346 4.613383 3.793160 2.552758 3.055518 46 H 4.260150 7.309918 6.158281 2.615800 3.063792 47 H 4.433395 8.529697 6.745946 3.862675 2.517371 48 H 3.079701 7.765104 5.621452 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726971 2.462550 0.000000 39 H 6.304190 4.963904 4.307857 0.000000 40 H 4.757339 4.302251 4.962770 2.477763 0.000000 41 H 8.185554 8.732168 9.991816 7.243486 5.377643 42 H 11.087141 12.184181 13.834936 11.494820 9.443011 43 H 9.714826 11.114505 13.068586 11.478636 9.188303 44 H 5.966185 7.011679 8.965343 8.253328 6.074613 45 H 4.771201 5.428226 7.243918 6.627288 4.575049 46 H 5.814040 6.860933 8.424834 6.308800 3.967876 47 H 5.432703 7.011879 8.900529 7.515458 5.117100 48 H 6.732084 8.111671 9.907497 8.018169 5.634706 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465411 5.956716 4.509639 0.000000 45 H 4.539718 7.164219 6.067574 1.773178 0.000000 46 H 3.523851 6.455228 6.092837 4.758843 4.400455 47 H 4.916986 6.925776 6.014493 4.911586 4.844833 48 H 3.563048 5.188487 4.586297 4.420285 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715639019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171580124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000025 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3230 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000188 -0.000003058 -0.000001856 2 9 -0.000000358 -0.000001639 -0.000000972 3 9 0.000002274 0.000002621 0.000001191 4 8 0.000000684 0.000000753 0.000000112 5 7 -0.000002282 0.000000948 0.000000688 6 7 -0.000001894 0.000001408 0.000001309 7 7 -0.000002814 0.000002114 0.000001826 8 7 0.000000228 -0.000000806 -0.000000697 9 7 0.000000018 0.000002014 0.000001119 10 6 -0.000002713 0.000002244 0.000002107 11 6 -0.000002408 0.000001095 0.000001344 12 6 -0.000001520 -0.000000674 -0.000000114 13 6 0.000000249 0.000000017 -0.000000227 14 6 0.000000737 -0.000001347 -0.000000871 15 6 0.000002323 -0.000000964 -0.000000974 16 6 0.000000411 -0.000001755 -0.000001174 17 6 -0.000000518 -0.000002441 -0.000001691 18 6 0.000000101 -0.000001473 -0.000000795 19 6 0.000000312 0.000001275 0.000001041 20 6 0.000000055 -0.000000689 -0.000000302 21 6 -0.000000755 -0.000001004 -0.000000740 22 6 -0.000000442 -0.000000484 -0.000000192 23 6 -0.000000158 0.000000784 0.000000485 24 6 0.000000741 0.000001092 0.000000502 25 6 0.000000777 0.000000363 0.000000121 26 6 0.000000407 0.000000202 0.000000103 27 6 0.000001360 0.000001254 0.000000475 28 6 0.000001165 0.000001616 0.000001045 29 6 0.000001211 0.000000900 0.000000234 30 6 0.000000587 -0.000000244 -0.000000259 31 6 -0.000000108 -0.000000479 -0.000000208 32 1 -0.000002994 0.000003093 0.000002455 33 1 -0.000002300 0.000000734 0.000000877 34 1 0.000000628 0.000000273 0.000000445 35 1 0.000000310 -0.000001933 -0.000001351 36 1 -0.000000603 -0.000003169 -0.000001847 37 1 -0.000001297 -0.000001862 -0.000000970 38 1 -0.000001226 -0.000000682 -0.000000210 39 1 0.000001367 0.000001894 0.000000994 40 1 0.000001300 0.000000700 0.000000182 41 1 0.000001439 0.000001855 0.000000912 42 1 0.000001345 0.000001156 0.000000528 43 1 0.000000129 -0.000000806 -0.000000538 44 1 -0.000001874 -0.000000973 -0.000000458 45 1 -0.000001718 -0.000000539 -0.000000010 46 1 0.000002706 -0.000000439 -0.000000780 47 1 0.000002703 -0.000001985 -0.000001753 48 1 0.000002601 -0.000000961 -0.000001106 ------------------------------------------------------------------- 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 0.000000318 RMS 0.000000070 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= -4.82D-11 DEPred=-1.77D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00240 0.00302 0.00331 0.00467 0.00684 Eigenvalues --- 0.00877 0.00968 0.01501 0.01594 0.01654 Eigenvalues --- 0.01809 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02277 0.02290 0.02431 Eigenvalues --- 0.02491 0.02599 0.02924 0.03379 0.04686 Eigenvalues --- 0.04822 0.04907 0.05273 0.05474 0.05555 Eigenvalues --- 0.05636 0.06048 0.06390 0.06714 0.07261 Eigenvalues --- 0.07303 0.08477 0.08502 0.09356 0.12698 Eigenvalues --- 0.14956 0.15706 0.15747 0.15905 0.15982 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16020 0.16100 0.16141 0.16929 0.18524 Eigenvalues --- 0.19320 0.20620 0.21287 0.22012 0.22148 Eigenvalues --- 0.22653 0.22959 0.23401 0.23717 0.23972 Eigenvalues --- 0.24268 0.24732 0.24952 0.24984 0.25027 Eigenvalues --- 0.25205 0.25509 0.25837 0.26089 0.27103 Eigenvalues --- 0.27939 0.29601 0.29734 0.30179 0.30576 Eigenvalues --- 0.31897 0.33626 0.34389 0.34472 0.34588 Eigenvalues --- 0.34616 0.34807 0.34897 0.34983 0.35294 Eigenvalues --- 0.35361 0.35389 0.35416 0.35432 0.35453 Eigenvalues --- 0.35668 0.35917 0.36014 0.36623 0.37211 Eigenvalues --- 0.40829 0.41416 0.42221 0.42302 0.42708 Eigenvalues --- 0.42929 0.43756 0.45376 0.46315 0.46525 Eigenvalues --- 0.46837 0.46998 0.47165 0.47301 0.47742 Eigenvalues --- 0.48014 0.48273 0.49518 0.51562 0.52271 Eigenvalues --- 0.52828 0.54215 0.54797 0.56018 0.59478 Eigenvalues --- 0.63910 0.67586 1.25775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.43291081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40215053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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 0.000185 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.376065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984132 6.706139 2 9 0 -2.014574 10.796674 2.824239 3 9 0 2.463411 9.476741 0.054003 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083135 11.159727 5.095711 6 7 0 2.108404 10.875178 5.925196 7 7 0 2.701504 12.489246 4.454493 8 7 0 -0.529408 7.361506 6.476527 9 7 0 3.815040 4.264640 11.912756 10 6 0 3.051151 11.699301 5.502512 11 6 0 1.454737 12.114438 4.224620 12 6 0 -0.144502 10.404036 5.144508 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387672 8.321920 4.372469 15 6 0 -1.376571 7.099657 3.447251 16 6 0 -1.519660 7.874142 5.799957 17 6 0 -2.201428 7.296650 8.061837 18 6 0 -0.888154 7.035745 7.764557 19 6 0 3.016166 4.736817 11.211172 20 6 0 0.111804 6.450759 8.664153 21 6 0 -0.089837 6.417471 10.052387 22 6 0 0.857304 5.853099 10.892013 23 6 0 2.034605 5.316319 10.349437 24 6 0 2.251950 5.351323 8.964666 25 6 0 1.295235 5.915002 8.134222 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203452 9.323689 2.033172 28 6 0 1.350291 9.800759 0.738573 29 6 0 0.393815 10.599938 0.128339 30 6 0 -0.749693 10.926431 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024239 11.735312 5.973465 33 1 0 0.793858 12.501164 3.462048 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242559 8.956601 4.125283 36 1 0 -2.739556 7.104310 8.979501 37 1 0 -0.985688 6.852015 10.484581 38 1 0 0.697521 5.832684 11.965098 39 1 0 3.163965 4.934991 8.549189 40 1 0 1.454674 5.937261 7.061540 41 1 0 1.972484 8.706368 2.480780 42 1 0 0.542978 10.955985 -0.885297 43 1 0 -1.530232 11.547965 0.425601 44 1 0 -0.974824 11.057148 4.873909 45 1 0 -0.276670 10.078842 6.177619 46 1 0 -0.498251 6.482897 3.650942 47 1 0 -2.273618 6.494573 3.601251 48 1 0 -1.346436 7.412661 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241499 4.795983 0.000000 5 N 5.414143 3.858393 5.491487 2.827690 0.000000 6 N 5.917567 5.159559 6.045872 3.047682 1.349144 7 N 7.604048 5.269148 5.338182 4.416144 2.190411 8 N 2.553796 5.229275 7.394593 2.727141 4.351256 9 N 9.344871 12.619549 13.023936 8.918962 10.073611 10 C 7.198117 5.800815 5.913667 3.990304 2.080796 11 C 6.559098 3.966572 5.036757 3.752920 1.344753 12 C 4.052490 3.005826 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302184 9.520448 4.940415 5.874489 18 C 2.541750 6.310322 8.754661 4.026178 5.293009 19 C 8.184144 11.505254 12.134860 7.886120 9.076853 20 C 3.979980 7.583737 9.424506 4.683722 5.987624 21 C 4.700483 8.667650 10.763173 5.996309 6.959417 22 C 6.075093 9.888155 11.540053 6.874730 7.861833 23 C 6.759627 10.151786 11.112558 6.676678 7.915323 24 C 6.290318 9.249861 9.821593 5.529574 7.076192 25 C 4.973019 7.936087 8.907332 4.400389 6.065037 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033659 4.571960 29 C 7.848388 3.620348 2.355913 4.946493 5.046118 30 C 6.926490 2.346925 3.614112 4.796912 4.628838 31 C 5.593848 1.355670 4.073099 3.684500 3.622585 32 H 7.992782 6.875023 6.525133 4.707907 3.122795 33 H 6.729544 3.346547 4.852763 4.245509 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236106 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214319 10.600179 6.001774 6.792878 37 H 4.426913 8.677545 11.295239 6.500005 7.202522 38 H 6.776696 10.749510 12.580608 7.893522 8.701411 39 H 7.115673 9.692866 9.658490 5.725155 7.416448 40 H 4.911194 7.321497 7.915241 3.567415 5.592556 41 H 6.561700 4.514862 2.593015 2.248478 3.694290 42 H 8.887208 4.508560 2.599714 5.991349 6.008805 43 H 7.368379 2.559783 4.514116 5.766954 5.365664 44 H 4.108957 2.313023 6.127858 3.364892 2.072417 45 H 3.472614 3.844574 6.735669 2.717857 2.046437 46 H 4.221856 4.646649 5.538276 2.603946 5.144014 47 H 3.518550 4.379375 6.626894 3.933198 5.938422 48 H 4.646044 3.475290 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428082 6.389142 0.000000 9 N 9.080897 11.158396 7.616915 0.000000 10 C 1.321595 1.358164 5.708378 9.846266 0.000000 11 C 2.203407 1.322025 5.621235 11.238229 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268516 4.342281 2.936266 9.932651 4.233656 14 C 4.599199 5.839067 2.466996 10.019264 5.690944 15 C 5.704368 6.833221 3.156384 10.327387 6.707126 16 C 4.710069 6.397475 1.304278 8.879968 5.967632 17 C 5.995477 8.000921 2.305009 7.760191 7.315946 18 C 5.206136 7.320031 1.376169 6.856137 6.510279 19 C 8.151383 10.288435 6.471240 1.163345 9.003678 20 C 5.573489 7.803276 2.454857 5.389480 6.795802 21 C 6.460427 8.717480 3.724406 4.831534 7.646234 22 C 7.173269 9.427682 4.867728 3.509034 8.248501 23 C 7.104946 9.308383 5.075074 2.592286 8.078893 24 C 6.306501 8.455395 4.238823 3.509326 7.274755 25 C 5.490390 7.664117 2.858259 4.832229 6.592970 26 C 3.957621 4.230530 4.394417 11.253337 4.541642 27 C 4.286480 4.257665 5.157168 11.402656 4.592803 28 C 5.350717 4.781402 6.512092 12.711647 5.403008 29 C 6.051373 5.254571 7.186047 13.809897 6.095224 30 C 5.823461 5.228190 6.663107 13.695451 6.055964 31 C 4.846478 4.735934 5.331369 12.482960 5.329585 32 H 2.100616 2.150656 6.333953 9.546197 1.081664 33 H 3.230938 2.150396 6.103622 12.181229 3.146720 34 H 3.242447 4.990822 1.872159 8.084273 4.356841 35 H 5.084437 6.085369 3.317765 10.924914 6.119029 36 H 6.859368 8.892602 3.348997 7.722075 8.169191 37 H 6.822553 9.040781 4.065990 5.637480 8.038237 38 H 7.993607 10.234010 5.828127 3.490047 9.040010 39 H 6.579161 8.605067 4.881076 3.490968 7.419626 40 H 5.108979 7.160991 2.511433 5.648299 6.179030 41 H 4.072618 4.328647 4.902460 10.587074 4.387714 42 H 6.988555 5.960158 8.262369 14.807790 6.902720 43 H 6.628564 5.918241 7.425753 14.614154 6.840102 44 H 3.262608 3.967645 4.052722 10.891572 4.125042 45 H 2.527141 4.201039 2.745385 9.134486 3.762452 46 H 5.590976 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836834 3.472902 10.541607 7.684864 48 H 6.029052 6.810069 4.157567 11.271057 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953140 2.505738 1.501881 2.481033 17 C 7.162602 4.732610 4.781330 3.914692 4.691865 18 C 6.619171 4.331635 4.226596 3.661970 4.345315 19 C 10.280042 8.883220 8.850712 8.889016 9.228089 20 C 7.320532 5.299244 5.225585 4.916119 5.463735 21 C 8.294818 6.323208 6.462132 6.129663 6.763792 22 C 9.165993 7.399220 7.522829 7.323895 7.872013 23 C 9.168645 7.597674 7.555120 7.514636 7.902948 24 C 8.297187 6.772480 6.532925 6.569593 6.831157 25 C 7.330992 5.582352 5.284284 5.209801 5.523554 26 C 3.187113 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691547 3.804255 4.784204 4.697730 29 C 4.494306 5.048774 4.347008 5.135728 5.138231 30 C 4.200967 4.366714 3.844401 4.425721 4.666323 31 C 3.552307 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552470 33 H 1.080664 2.847655 3.526304 4.801461 5.821276 34 H 4.363964 2.663329 1.921355 2.472349 3.049194 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.080988 5.685918 5.840155 4.953272 5.697678 37 H 8.534394 6.468448 6.753670 6.299216 7.052527 38 H 9.997440 8.253890 8.482750 8.257865 8.857810 39 H 8.553818 7.242116 6.880430 7.045116 7.164636 40 H 6.797473 5.117075 4.578752 4.582208 4.736053 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318324 6.093917 5.431328 6.189492 6.109575 43 H 4.864513 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811292 4.225930 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201849 7.933824 12.641745 9.044876 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758222 7.926030 7.030331 8.799359 7.104467 33 H 5.676929 7.564176 7.156225 11.192527 8.008402 34 H 2.412849 4.131834 3.108615 7.020926 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236388 9.647091 6.839884 42 H 7.644924 10.048567 9.603978 13.824590 10.567638 43 H 6.510054 8.765631 8.639020 13.542158 9.826064 44 H 3.359456 5.080235 4.953286 9.799770 6.063459 45 H 2.558975 3.872411 3.486076 8.044667 4.415513 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702956 4.532700 4.421029 9.433049 5.596886 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968026 8.999712 8.949289 7.849513 6.649638 27 C 8.627080 9.520708 9.268770 8.057583 6.989305 28 C 10.013378 10.905017 10.627662 9.395694 8.354506 29 C 10.780245 11.773019 11.622377 10.444199 9.319621 30 C 10.267452 11.363582 11.376930 10.291428 9.073737 31 C 8.911872 10.034646 10.110801 9.076654 7.824029 32 H 7.864010 8.295904 8.019429 7.269361 6.781766 33 H 9.012480 9.970214 10.029834 9.139205 8.090619 34 H 5.029979 5.920663 5.768061 4.661270 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278849 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568083 7.305834 6.341277 42 H 11.858815 12.839131 12.658990 11.461003 10.359977 43 H 11.003259 12.152268 12.248428 11.207984 9.956725 44 H 7.009025 8.164337 8.484997 7.726759 6.498036 45 H 5.334264 6.431820 6.740006 6.042432 4.861763 46 H 6.414794 7.393733 7.255763 6.089313 4.861985 47 H 6.811167 7.960488 8.092409 7.110134 5.798313 48 H 7.818127 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507775 5.412826 6.188424 6.973848 7.048277 33 H 3.029092 3.507963 3.875451 3.858537 3.417127 34 H 3.192600 3.612337 4.998951 5.878804 5.632112 35 H 2.761830 4.048046 5.009089 5.062270 4.101933 36 H 7.271821 8.290021 9.587000 10.019007 9.199505 37 H 8.272372 9.073469 10.446845 11.099626 10.461876 38 H 9.975326 10.539746 11.925040 12.764318 12.310584 39 H 8.075405 8.097083 9.379276 10.520269 10.510324 40 H 5.840401 6.067578 7.410630 8.422307 8.265252 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960106 4.030722 45 H 3.453170 4.465138 5.683973 6.108590 5.413742 46 H 3.330049 3.685522 4.786147 5.491315 5.257806 47 H 4.009232 4.748977 5.679657 6.002527 5.433625 48 H 2.665100 3.207613 3.966970 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364398 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984727 4.935564 0.000000 35 H 2.822147 7.099984 4.714195 3.478507 0.000000 36 H 7.829286 8.731057 8.488424 5.171714 5.219332 37 H 9.082416 8.324429 9.186710 5.558864 6.815401 38 H 10.966862 9.044763 10.806469 6.942925 8.936758 39 H 9.374400 7.322485 9.420370 4.961586 8.060694 40 H 7.073845 6.434591 7.515174 2.703153 5.604245 41 H 3.371245 5.057970 4.092985 3.176184 4.531400 42 H 3.392061 7.731051 4.620598 6.934214 6.071462 43 H 2.137768 7.852774 3.940812 6.552824 4.572769 44 H 2.797187 5.163290 2.684543 3.641789 2.565129 45 H 4.096347 4.613392 3.793152 2.552762 3.055524 46 H 4.260153 7.309917 6.158308 2.615795 3.063792 47 H 4.433395 8.529698 6.745955 3.862673 2.517371 48 H 3.079702 7.765089 5.621470 3.717436 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732138 9.991790 7.243514 5.377680 42 H 11.087139 12.184150 13.834910 11.494845 9.443040 43 H 9.714820 11.114475 13.068562 11.478658 9.188327 44 H 5.966162 7.011626 8.965307 8.253366 6.074656 45 H 4.771183 5.428171 7.243882 6.627330 4.575102 46 H 5.814047 6.860938 8.424835 6.308776 3.967848 47 H 5.432720 7.011902 8.900545 7.515430 5.117066 48 H 6.732093 8.111674 9.907496 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956712 4.509637 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523865 6.455241 6.092842 4.758839 4.400456 47 H 4.916997 6.925786 6.014494 4.911579 4.844837 48 H 3.563057 5.188498 4.586301 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717998194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173938966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000260 -0.000003010 -0.000001837 2 9 -0.000000531 -0.000001570 -0.000000930 3 9 0.000002138 0.000002626 0.000001289 4 8 0.000000680 0.000000749 0.000000380 5 7 -0.000002105 0.000000613 0.000000984 6 7 -0.000002314 0.000001463 0.000001296 7 7 -0.000002664 0.000002172 0.000002009 8 7 0.000000402 -0.000000872 -0.000000737 9 7 0.000000119 0.000001941 0.000001231 10 6 -0.000002734 0.000002365 0.000001839 11 6 -0.000002409 0.000001026 0.000001085 12 6 -0.000001340 -0.000000246 0.000000044 13 6 -0.000000008 -0.000000184 -0.000000103 14 6 0.000000836 -0.000001212 -0.000001001 15 6 0.000002233 -0.000001170 -0.000001172 16 6 0.000000439 -0.000001706 -0.000001042 17 6 -0.000000362 -0.000002565 -0.000001555 18 6 0.000000016 -0.000001389 -0.000000848 19 6 0.000000048 0.000001447 0.000000816 20 6 0.000000014 -0.000000667 -0.000000520 21 6 -0.000000707 -0.000001102 -0.000000492 22 6 -0.000000727 -0.000000385 -0.000000141 23 6 0.000000193 0.000000615 0.000000427 24 6 0.000000791 0.000001096 0.000000607 25 6 0.000000780 0.000000437 0.000000098 26 6 0.000000563 0.000000148 -0.000000001 27 6 0.000001137 0.000001239 0.000000651 28 6 0.000001440 0.000001623 0.000000711 29 6 0.000001143 0.000000862 0.000000351 30 6 0.000000420 -0.000000215 -0.000000147 31 6 0.000000200 -0.000000513 -0.000000455 32 1 -0.000003021 0.000003039 0.000002497 33 1 -0.000002315 0.000000739 0.000000810 34 1 0.000000555 0.000000485 0.000000149 35 1 0.000000364 -0.000001984 -0.000001319 36 1 -0.000000736 -0.000003135 -0.000001892 37 1 -0.000001293 -0.000001921 -0.000000961 38 1 -0.000001249 -0.000000703 -0.000000212 39 1 0.000001376 0.000001938 0.000000964 40 1 0.000001346 0.000000700 0.000000218 41 1 0.000001461 0.000001848 0.000000921 42 1 0.000001371 0.000001155 0.000000483 43 1 0.000000159 -0.000000804 -0.000000538 44 1 -0.000001828 -0.000001031 -0.000000265 45 1 -0.000001690 -0.000000647 -0.000000132 46 1 0.000002729 -0.000000422 -0.000000756 47 1 0.000002743 -0.000001914 -0.000001721 48 1 0.000002600 -0.000000959 -0.000001084 ------------------------------------------------------------------- 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 0.000000122 RMS 0.000000035 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= -4.00D-11 DEPred=-2.38D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00228 0.00287 0.00325 0.00446 0.00753 Eigenvalues --- 0.00869 0.00964 0.01497 0.01591 0.01655 Eigenvalues --- 0.01809 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02273 0.02291 0.02432 Eigenvalues --- 0.02490 0.02580 0.02928 0.03381 0.04684 Eigenvalues --- 0.04818 0.04897 0.05276 0.05494 0.05563 Eigenvalues --- 0.05636 0.06055 0.06364 0.06743 0.07289 Eigenvalues --- 0.07340 0.08476 0.08511 0.09367 0.12733 Eigenvalues --- 0.15241 0.15698 0.15761 0.15909 0.15982 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16019 Eigenvalues --- 0.16022 0.16096 0.16159 0.17025 0.18548 Eigenvalues --- 0.19348 0.20602 0.21318 0.22012 0.22086 Eigenvalues --- 0.22602 0.22958 0.23427 0.23714 0.23976 Eigenvalues --- 0.24263 0.24733 0.24950 0.24980 0.25033 Eigenvalues --- 0.25216 0.25493 0.25831 0.26097 0.27182 Eigenvalues --- 0.28003 0.29629 0.29748 0.30181 0.30587 Eigenvalues --- 0.31903 0.33611 0.34386 0.34473 0.34588 Eigenvalues --- 0.34604 0.34809 0.34905 0.34991 0.35294 Eigenvalues --- 0.35362 0.35389 0.35416 0.35432 0.35454 Eigenvalues --- 0.35668 0.35916 0.36026 0.36624 0.37211 Eigenvalues --- 0.40770 0.41407 0.42294 0.42389 0.42716 Eigenvalues --- 0.42960 0.43833 0.45376 0.46312 0.46568 Eigenvalues --- 0.46848 0.46990 0.47174 0.47332 0.47746 Eigenvalues --- 0.48043 0.48316 0.49501 0.51606 0.52319 Eigenvalues --- 0.52817 0.54221 0.54685 0.56018 0.59450 Eigenvalues --- 0.64060 0.67659 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.49996525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27692627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.072495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984124 6.706137 2 9 0 -2.014574 10.796686 2.824241 3 9 0 2.463394 9.476722 0.053991 4 8 0 1.049182 8.394204 4.507035 5 7 0 1.083144 11.159722 5.095714 6 7 0 2.108399 10.875175 5.925217 7 7 0 2.701534 12.489217 4.454499 8 7 0 -0.529408 7.361514 6.476529 9 7 0 3.815047 4.264658 11.912759 10 6 0 3.051160 11.699283 5.502533 11 6 0 1.454767 12.114417 4.224615 12 6 0 -0.144499 10.404041 5.144507 13 6 0 -0.084156 9.167639 4.204676 14 6 0 -1.387675 8.321927 4.372471 15 6 0 -1.376580 7.099665 3.447252 16 6 0 -1.519661 7.874147 5.799959 17 6 0 -2.201432 7.296641 8.061834 18 6 0 -0.888155 7.035745 7.764556 19 6 0 3.016172 4.736832 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089853 6.417439 10.052384 22 6 0 0.857290 5.853071 10.892010 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251972 5.351368 8.964670 25 6 0 1.295254 5.915042 8.134226 26 6 0 0.062670 9.644586 2.768709 27 6 0 1.203443 9.323683 2.033165 28 6 0 1.350279 9.800748 0.738564 29 6 0 0.393805 10.599931 0.128333 30 6 0 -0.749700 10.926432 0.851599 31 6 0 -0.894281 10.448272 2.144982 32 1 0 4.024242 11.735291 5.973499 33 1 0 0.793902 12.501138 3.462028 34 1 0 0.850295 7.942220 5.352173 35 1 0 -2.242561 8.956611 4.125287 36 1 0 -2.739563 7.104295 8.979495 37 1 0 -0.985720 6.851953 10.484576 38 1 0 0.697493 5.832629 11.965092 39 1 0 3.164002 4.935066 8.549196 40 1 0 1.454708 5.937326 7.061547 41 1 0 1.972472 8.706359 2.480772 42 1 0 0.542965 10.955974 -0.885305 43 1 0 -1.530237 11.547968 0.425599 44 1 0 -0.974817 11.057160 4.873908 45 1 0 -0.276671 10.078846 6.177617 46 1 0 -0.498259 6.482904 3.650938 47 1 0 -2.273626 6.494583 3.601255 48 1 0 -1.346449 7.412669 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893036 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241500 4.795982 0.000000 5 N 5.414153 3.858399 5.491498 2.827682 0.000000 6 N 5.917567 5.159566 6.045906 3.047687 1.349144 7 N 7.604059 5.269163 5.338193 4.416125 2.190412 8 N 2.553796 5.229277 7.394590 2.727141 4.351248 9 N 9.344871 12.619550 13.023937 8.918963 10.073594 10 C 7.198120 5.800827 5.913701 3.990298 2.080796 11 C 6.559114 3.966584 5.036751 3.752898 1.344753 12 C 4.052503 3.005826 5.794340 2.422951 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900301 2.441639 3.831593 15 C 3.744789 3.803044 5.648895 2.946743 5.025110 16 C 1.735309 4.200128 7.172804 2.922510 4.250360 17 C 1.714951 6.302191 9.520446 4.940418 5.874496 18 C 2.541750 6.310327 8.754660 4.026181 5.293007 19 C 8.184145 11.505255 12.134861 7.886121 9.076836 20 C 3.979980 7.583741 9.424505 4.683724 5.987617 21 C 4.700482 8.667664 10.763184 5.996323 6.959435 22 C 6.075092 9.888166 11.540063 6.874742 7.861844 23 C 6.759628 10.151787 11.112558 6.676679 7.915309 24 C 6.290320 9.249853 9.821581 5.529563 7.076154 25 C 4.973021 7.936079 8.907318 4.400376 6.064999 26 C 5.254784 2.375997 3.627857 2.357634 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602478 4.082177 1.346350 4.033658 4.571972 29 C 7.848389 3.620348 2.355913 4.946493 5.046131 30 C 6.926494 2.346925 3.614112 4.796912 4.628850 31 C 5.593854 1.355670 4.073099 3.684500 3.622594 32 H 7.992779 6.875036 6.525179 4.707905 3.122795 33 H 6.729567 3.346560 4.852732 4.245482 2.133539 34 H 4.077372 4.769266 5.746957 0.978828 3.236094 35 H 2.858917 2.265078 6.244356 3.361191 4.105575 36 H 2.451071 7.214327 10.600178 6.001778 6.792888 37 H 4.426912 8.677569 11.295260 6.500028 7.202562 38 H 6.776694 10.749527 12.580626 7.893539 8.701436 39 H 7.115675 9.692850 9.658467 5.725134 7.416390 40 H 4.911198 7.321479 7.915214 3.567384 5.592493 41 H 6.561698 4.514862 2.593015 2.248477 3.694295 42 H 8.887209 4.508560 2.599714 5.991349 6.008819 43 H 7.368384 2.559783 4.514116 5.766954 5.365676 44 H 4.108977 2.313024 6.127861 3.364892 2.072418 45 H 3.472624 3.844572 6.735673 2.717857 2.046436 46 H 4.221850 4.646650 5.538263 2.603947 5.144010 47 H 3.518537 4.379378 6.626884 3.933199 5.938421 48 H 4.646037 3.475290 4.927537 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389126 0.000000 9 N 9.080872 11.158357 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846227 0.000000 11 C 2.203407 1.322025 5.621224 11.238203 2.086595 12 C 2.430437 3.594993 3.343563 9.958879 3.466709 13 C 3.268522 4.342276 2.936266 9.932651 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704372 6.833215 3.156388 10.327394 6.707127 16 C 4.710062 6.397471 1.304278 8.879969 5.967624 17 C 5.995472 8.000925 2.305009 7.760191 7.315942 18 C 5.206125 7.320022 1.376169 6.856138 6.510265 19 C 8.151359 10.288398 6.471241 1.163345 9.003640 20 C 5.573472 7.803258 2.454857 5.389480 6.795780 21 C 6.460435 8.717491 3.724409 4.831533 7.646240 22 C 7.173272 9.427684 4.867731 3.509034 8.248498 23 C 7.104923 9.308351 5.075075 2.592286 8.078858 24 C 6.306452 8.455332 4.238822 3.509326 7.274691 25 C 5.490341 7.664059 2.858257 4.832229 6.592910 26 C 3.957638 4.230534 4.394417 11.253338 4.541657 27 C 4.286506 4.257669 5.157166 11.402657 4.592826 28 C 5.350748 4.781415 6.512090 12.711648 5.403039 29 C 6.051401 5.254592 7.186046 13.809898 6.095255 30 C 5.823483 5.228212 6.663108 13.695452 6.055990 31 C 4.846494 4.735948 5.331370 12.482961 5.329603 32 H 2.100616 2.150656 6.333933 9.546148 1.081663 33 H 3.230938 2.150396 6.103614 12.181206 3.146720 34 H 3.242441 4.990800 1.872158 8.084275 4.356826 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859365 8.892610 3.348997 7.722078 8.169189 37 H 6.822584 9.040820 4.065995 5.637479 8.038269 38 H 7.993624 10.234029 5.828130 3.490046 9.040025 39 H 6.579092 8.604976 4.881073 3.490969 7.419536 40 H 5.108905 7.160905 2.511428 5.648299 6.178943 41 H 4.072645 4.328642 4.902457 10.587075 4.387733 42 H 6.988585 5.960182 8.262368 14.807791 6.902755 43 H 6.628584 5.918266 7.425753 14.614155 6.840128 44 H 3.262604 3.967650 4.052725 10.891570 4.125042 45 H 2.527133 4.201039 2.745382 9.134484 3.762447 46 H 5.590979 6.852750 2.959204 9.580340 6.575514 47 H 6.617593 7.836829 3.472904 10.541613 7.684863 48 H 6.029063 6.810068 4.157571 11.271066 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544942 1.562865 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162612 4.732622 4.781335 3.914692 4.691860 18 C 6.619168 4.331640 4.226599 3.661971 4.345315 19 C 10.280018 8.883217 8.850713 8.889018 9.228095 20 C 7.320522 5.299247 5.225587 4.916120 5.463737 21 C 8.294836 6.323230 6.462145 6.129667 6.763791 22 C 9.166002 7.399236 7.522840 7.323899 7.872013 23 C 9.168624 7.597672 7.555121 7.514638 7.902954 24 C 8.297138 6.772461 6.532915 6.569593 6.831167 25 C 7.330945 5.582331 5.284272 5.209799 5.523564 26 C 3.187109 2.502820 1.520209 2.534754 3.001413 27 C 3.557219 3.558732 2.529371 3.631770 3.688145 28 C 4.185275 4.691552 3.804255 4.784201 4.697722 29 C 4.494311 5.048777 4.347008 5.135726 5.138224 30 C 4.200978 4.366717 3.844401 4.425720 4.666319 31 C 3.552314 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552472 33 H 1.080664 2.847656 3.526291 4.801457 5.821264 34 H 4.363943 2.663326 1.921355 2.472348 3.049197 35 H 4.863316 2.745129 2.170149 1.093048 2.158218 36 H 8.081003 5.685931 5.840160 4.953271 5.697671 37 H 8.534438 6.468487 6.753693 6.299224 7.052522 38 H 9.997465 8.253916 8.482767 8.257870 8.857808 39 H 8.553745 7.242083 6.880411 7.045113 7.164650 40 H 6.797399 5.117035 4.578727 4.582204 4.736069 41 H 3.863142 3.802523 2.722929 3.875165 3.838189 42 H 5.318332 6.093921 5.431328 6.189490 6.109568 43 H 4.864528 5.049449 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193499 2.811297 4.225935 45 H 3.309931 1.091117 2.181710 2.753116 4.188104 46 H 5.988101 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768984 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202178 6.705161 27 C 4.868797 7.214355 6.516003 10.419263 7.308580 28 C 6.129116 8.515602 7.875303 11.751340 8.693169 29 C 6.577126 8.977050 8.524011 12.809454 9.495017 30 C 5.864772 8.201853 7.933826 12.641746 9.044877 31 C 4.513987 6.830121 6.574572 11.406491 7.713098 32 H 6.758211 7.926020 7.030311 8.799311 7.104438 33 H 5.676931 7.564194 7.156227 11.192507 8.008396 34 H 2.412849 4.131837 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766928 4.026868 2.681371 4.593339 2.152986 41 H 4.889230 7.110347 6.236387 9.647091 6.839883 42 H 7.644922 10.048569 9.603979 13.824590 10.567639 43 H 6.510055 8.765636 8.639024 13.542158 9.826067 44 H 3.359464 5.080252 4.953295 9.799769 6.063465 45 H 2.558975 3.872422 3.486081 8.044665 4.415515 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702953 4.532689 4.421025 9.433055 5.596886 48 H 3.435156 5.726853 5.396925 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999723 8.949290 7.849503 6.649626 27 C 8.627093 9.520719 9.268770 8.057572 6.989292 28 C 10.013390 10.905028 10.627662 9.395683 8.354493 29 C 10.780257 11.773030 11.622378 10.444188 9.319610 30 C 10.267465 11.363593 11.376931 10.291418 9.073727 31 C 8.911886 10.034658 10.110802 9.076645 7.824019 32 H 7.864009 8.295894 8.019385 7.269286 6.781697 33 H 9.012502 9.970228 10.029817 9.139160 8.090578 34 H 5.029991 5.920674 5.768063 4.661260 3.470916 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278853 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951749 8.568084 7.305821 6.341263 42 H 11.858828 12.839142 12.658991 11.460992 10.359965 43 H 11.003273 12.152279 12.248430 11.207975 9.956716 44 H 7.009049 8.164355 8.484998 7.726743 6.498020 45 H 5.334287 6.431838 6.740005 6.042413 4.861742 46 H 6.414794 7.393735 7.255771 6.089326 4.861998 47 H 6.811158 7.960482 8.092413 7.110148 5.798327 48 H 7.818127 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412855 6.188463 6.973886 7.048307 33 H 3.029073 3.507933 3.875424 3.858522 3.417125 34 H 3.192599 3.612335 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062269 4.101934 36 H 7.271825 8.290022 9.587001 10.019009 9.199509 37 H 8.272395 9.073491 10.446867 11.099649 10.461899 38 H 9.975343 10.539763 11.925059 12.764336 12.310602 39 H 8.075386 8.097061 9.379254 10.520248 10.510305 40 H 5.840377 6.067551 7.410604 8.422284 8.265231 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907719 4.960108 4.030724 45 H 3.453170 4.465141 5.683977 6.108593 5.413744 46 H 3.330045 3.685512 4.786136 5.491305 5.257800 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984714 4.935541 0.000000 35 H 2.822148 7.099985 4.714201 3.478506 0.000000 36 H 7.829292 8.731048 8.488447 5.171717 5.219331 37 H 9.082439 8.324454 9.186759 5.558884 6.815409 38 H 10.966880 9.044770 10.806498 6.942940 8.936762 39 H 9.374382 7.322383 9.420302 4.961568 8.060689 40 H 7.073824 6.434497 7.515107 2.703123 5.604239 41 H 3.371245 5.057997 4.092950 3.176182 4.531398 42 H 3.392061 7.731095 4.620585 6.934213 6.071462 43 H 2.137768 7.852804 3.940819 6.552823 4.572771 44 H 2.797189 5.163289 2.684557 3.641788 2.565135 45 H 4.096347 4.613386 3.793158 2.552759 3.055519 46 H 4.260150 7.309917 6.158287 2.615799 3.063792 47 H 4.433395 8.529696 6.745949 3.862675 2.517371 48 H 3.079700 7.765100 5.621456 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732159 9.991808 7.243491 5.377650 42 H 11.087141 12.184173 13.834929 11.494824 9.443017 43 H 9.714826 11.114499 13.068580 11.478640 9.188308 44 H 5.966180 7.011667 8.965335 8.253338 6.074623 45 H 4.771196 5.428213 7.243910 6.627298 4.575062 46 H 5.814042 6.860935 8.424834 6.308794 3.967869 47 H 5.432707 7.011885 8.900534 7.515451 5.117092 48 H 6.732087 8.111672 9.907497 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956714 4.509639 0.000000 45 H 4.539716 7.164218 6.067574 1.773178 0.000000 46 H 3.523855 6.455231 6.092837 4.758842 4.400455 47 H 4.916990 6.925780 6.014493 4.911585 4.844834 48 H 3.563052 5.188490 4.586297 4.420284 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716865265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172806254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 4.33D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000216 -0.000003022 -0.000001890 2 9 -0.000000376 -0.000001633 -0.000000935 3 9 0.000002220 0.000002627 0.000001229 4 8 0.000000663 0.000000745 0.000000239 5 7 -0.000002004 0.000001009 0.000000615 6 7 -0.000002036 0.000001362 0.000001398 7 7 -0.000002992 0.000002140 0.000001692 8 7 0.000000291 -0.000000848 -0.000000607 9 7 0.000000082 0.000001974 0.000001180 10 6 -0.000002719 0.000002171 0.000002170 11 6 -0.000002495 0.000001153 0.000001257 12 6 -0.000001494 -0.000000552 -0.000000075 13 6 0.000000207 -0.000000089 -0.000000195 14 6 0.000000760 -0.000001309 -0.000000912 15 6 0.000002302 -0.000001045 -0.000001054 16 6 0.000000367 -0.000001700 -0.000001146 17 6 -0.000000383 -0.000002497 -0.000001658 18 6 0.000000100 -0.000001467 -0.000000820 19 6 0.000000228 0.000001321 0.000000974 20 6 0.000000026 -0.000000668 -0.000000390 21 6 -0.000000703 -0.000001041 -0.000000688 22 6 -0.000000559 -0.000000425 -0.000000156 23 6 -0.000000097 0.000000762 0.000000451 24 6 0.000000748 0.000001092 0.000000474 25 6 0.000000754 0.000000382 0.000000146 26 6 0.000000439 0.000000208 0.000000042 27 6 0.000001286 0.000001264 0.000000519 28 6 0.000001272 0.000001605 0.000000942 29 6 0.000001197 0.000000889 0.000000265 30 6 0.000000531 -0.000000226 -0.000000241 31 6 -0.000000030 -0.000000518 -0.000000234 32 1 -0.000002948 0.000003079 0.000002494 33 1 -0.000002226 0.000000694 0.000000948 34 1 0.000000593 0.000000353 0.000000341 35 1 0.000000330 -0.000001945 -0.000001346 36 1 -0.000000653 -0.000003163 -0.000001849 37 1 -0.000001303 -0.000001874 -0.000000963 38 1 -0.000001227 -0.000000688 -0.000000221 39 1 0.000001374 0.000001900 0.000000987 40 1 0.000001318 0.000000691 0.000000201 41 1 0.000001434 0.000001863 0.000000905 42 1 0.000001353 0.000001158 0.000000510 43 1 0.000000135 -0.000000801 -0.000000541 44 1 -0.000001860 -0.000000999 -0.000000404 45 1 -0.000001717 -0.000000579 -0.000000042 46 1 0.000002708 -0.000000432 -0.000000774 47 1 0.000002716 -0.000001959 -0.000001742 48 1 0.000002600 -0.000000959 -0.000001095 ------------------------------------------------------------------- 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 0.000000235 RMS 0.000000053 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= 5.68D-11 DEPred=-1.07D-11 R=-5.30D+00 Trust test=-5.30D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00302 0.00336 0.00473 0.00683 Eigenvalues --- 0.00876 0.00966 0.01501 0.01594 0.01655 Eigenvalues --- 0.01809 0.01905 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 0.02234 Eigenvalues --- 0.02238 0.02241 0.02279 0.02290 0.02432 Eigenvalues --- 0.02491 0.02600 0.02923 0.03381 0.04686 Eigenvalues --- 0.04821 0.04905 0.05273 0.05476 0.05557 Eigenvalues --- 0.05636 0.06049 0.06400 0.06721 0.07261 Eigenvalues --- 0.07310 0.08487 0.08494 0.09356 0.12709 Eigenvalues --- 0.15059 0.15703 0.15754 0.15906 0.15982 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16021 0.16099 0.16148 0.16961 0.18536 Eigenvalues --- 0.19311 0.20621 0.21309 0.22011 0.22153 Eigenvalues --- 0.22662 0.22961 0.23401 0.23731 0.23968 Eigenvalues --- 0.24275 0.24732 0.24953 0.24986 0.25032 Eigenvalues --- 0.25203 0.25511 0.25835 0.26090 0.27137 Eigenvalues --- 0.27916 0.29601 0.29732 0.30183 0.30579 Eigenvalues --- 0.31888 0.33624 0.34389 0.34473 0.34588 Eigenvalues --- 0.34616 0.34810 0.34895 0.34986 0.35294 Eigenvalues --- 0.35361 0.35390 0.35413 0.35431 0.35453 Eigenvalues --- 0.35668 0.35917 0.36016 0.36629 0.37217 Eigenvalues --- 0.40844 0.41424 0.42290 0.42308 0.42716 Eigenvalues --- 0.42935 0.43767 0.45377 0.46307 0.46526 Eigenvalues --- 0.46846 0.47003 0.47169 0.47316 0.47741 Eigenvalues --- 0.48031 0.48278 0.49507 0.51572 0.52302 Eigenvalues --- 0.52847 0.54220 0.54841 0.56017 0.59510 Eigenvalues --- 0.63894 0.67570 1.25768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.05513747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40630693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 -0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55480 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 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3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.230674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984133 6.706140 2 9 0 -2.014574 10.796675 2.824239 3 9 0 2.463410 9.476740 0.054002 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083135 11.159728 5.095711 6 7 0 2.108404 10.875179 5.925196 7 7 0 2.701505 12.489247 4.454492 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815039 4.264638 11.912756 10 6 0 3.051151 11.699302 5.502511 11 6 0 1.454738 12.114438 4.224619 12 6 0 -0.144501 10.404037 5.144508 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321920 4.372470 15 6 0 -1.376571 7.099658 3.447252 16 6 0 -1.519659 7.874142 5.799958 17 6 0 -2.201428 7.296651 8.061837 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016165 4.736815 11.211173 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089838 6.417469 10.052387 22 6 0 0.857303 5.853096 10.892013 23 6 0 2.034605 5.316319 10.349437 24 6 0 2.251951 5.351325 8.964666 25 6 0 1.295236 5.915004 8.134223 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350291 9.800758 0.738572 29 6 0 0.393815 10.599937 0.128339 30 6 0 -0.749694 10.926431 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024240 11.735313 5.973465 33 1 0 0.793859 12.501163 3.462046 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242558 8.956602 4.125283 36 1 0 -2.739556 7.104311 8.979501 37 1 0 -0.985690 6.852011 10.484581 38 1 0 0.697519 5.832679 11.965098 39 1 0 3.163966 4.934994 8.549189 40 1 0 1.454676 5.937264 7.061541 41 1 0 1.972483 8.706367 2.480779 42 1 0 0.542977 10.955984 -0.885298 43 1 0 -1.530233 11.547964 0.425601 44 1 0 -0.974824 11.057149 4.873909 45 1 0 -0.276669 10.078842 6.177618 46 1 0 -0.498250 6.482898 3.650942 47 1 0 -2.273617 6.494574 3.601252 48 1 0 -1.346436 7.412661 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241499 4.795983 0.000000 5 N 5.414143 3.858392 5.491487 2.827690 0.000000 6 N 5.917567 5.159558 6.045873 3.047683 1.349144 7 N 7.604048 5.269148 5.338183 4.416143 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351257 9 N 9.344871 12.619550 13.023938 8.918963 10.073613 10 C 7.198117 5.800814 5.913668 3.990304 2.080796 11 C 6.559098 3.966571 5.036757 3.752919 1.344753 12 C 4.052491 3.005825 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200123 7.172807 2.922510 4.250362 17 C 1.714952 6.302183 9.520448 4.940415 5.874489 18 C 2.541750 6.310322 8.754661 4.026179 5.293010 19 C 8.184144 11.505255 12.134862 7.886120 9.076854 20 C 3.979980 7.583737 9.424506 4.683723 5.987625 21 C 4.700483 8.667651 10.763174 5.996310 6.959420 22 C 6.075093 9.888156 11.540054 6.874731 7.861836 23 C 6.759627 10.151786 11.112559 6.676678 7.915325 24 C 6.290318 9.249860 9.821594 5.529574 7.076192 25 C 4.973019 7.936087 8.907331 4.400389 6.065037 26 C 5.254780 2.375997 3.627857 2.357634 2.958366 27 C 6.423553 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033659 4.571961 29 C 7.848387 3.620348 2.355913 4.946493 5.046118 30 C 6.926490 2.346925 3.614112 4.796912 4.628838 31 C 5.593848 1.355670 4.073099 3.684500 3.622585 32 H 7.992782 6.875023 6.525135 4.707907 3.122795 33 H 6.729544 3.346547 4.852763 4.245509 2.133539 34 H 4.077371 4.769266 5.746959 0.978828 3.236106 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214319 10.600179 6.001775 6.792879 37 H 4.426913 8.677547 11.295241 6.500007 7.202526 38 H 6.776695 10.749511 12.580610 7.893523 8.701415 39 H 7.115673 9.692865 9.658490 5.725154 7.416447 40 H 4.911195 7.321495 7.915240 3.567414 5.592554 41 H 6.561700 4.514862 2.593015 2.248478 3.694291 42 H 8.887208 4.508560 2.599714 5.991349 6.008805 43 H 7.368378 2.559783 4.514116 5.766954 5.365664 44 H 4.108957 2.313023 6.127859 3.364892 2.072417 45 H 3.472614 3.844574 6.735669 2.717857 2.046437 46 H 4.221857 4.646649 5.538276 2.603946 5.144014 47 H 3.518550 4.379375 6.626894 3.933198 5.938422 48 H 4.646044 3.475290 4.927545 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428083 6.389143 0.000000 9 N 9.080900 11.158399 7.616915 0.000000 10 C 1.321595 1.358164 5.708379 9.846268 0.000000 11 C 2.203408 1.322025 5.621236 11.238231 2.086595 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268516 4.342281 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704369 6.833220 3.156384 10.327387 6.707126 16 C 4.710069 6.397475 1.304278 8.879968 5.967632 17 C 5.995478 8.000921 2.305009 7.760191 7.315947 18 C 5.206137 7.320032 1.376169 6.856137 6.510280 19 C 8.151386 10.288437 6.471240 1.163345 9.003680 20 C 5.573490 7.803277 2.454857 5.389480 6.795804 21 C 6.460430 8.717483 3.724406 4.831534 7.646238 22 C 7.173273 9.427686 4.867728 3.509034 8.248505 23 C 7.104948 9.308385 5.075074 2.592286 8.078895 24 C 6.306501 8.455395 4.238823 3.509326 7.274755 25 C 5.490390 7.664117 2.858259 4.832229 6.592970 26 C 3.957622 4.230530 4.394417 11.253338 4.541643 27 C 4.286481 4.257665 5.157168 11.402657 4.592804 28 C 5.350718 4.781402 6.512092 12.711648 5.403009 29 C 6.051374 5.254571 7.186048 13.809898 6.095225 30 C 5.823461 5.228190 6.663107 13.695452 6.055964 31 C 4.846478 4.735934 5.331369 12.482961 5.329585 32 H 2.100616 2.150656 6.333954 9.546200 1.081664 33 H 3.230938 2.150396 6.103623 12.181231 3.146720 34 H 3.242447 4.990822 1.872159 8.084274 4.356841 35 H 5.084436 6.085369 3.317765 10.924914 6.119029 36 H 6.859369 8.892603 3.348997 7.722076 8.169192 37 H 6.822557 9.040786 4.065990 5.637480 8.038242 38 H 7.993611 10.234014 5.828127 3.490047 9.040015 39 H 6.579160 8.605065 4.881075 3.490968 7.419625 40 H 5.108977 7.160989 2.511433 5.648299 6.179028 41 H 4.072619 4.328647 4.902460 10.587075 4.387715 42 H 6.988556 5.960158 8.262370 14.807791 6.902721 43 H 6.628564 5.918241 7.425752 14.614155 6.840102 44 H 3.262608 3.967645 4.052722 10.891573 4.125042 45 H 2.527141 4.201039 2.745385 9.134487 3.762452 46 H 5.590976 6.852762 2.959199 9.580330 6.575518 47 H 6.617592 7.836833 3.472902 10.541606 7.684864 48 H 6.029053 6.810069 4.157567 11.271057 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732611 4.781331 3.914692 4.691865 18 C 6.619171 4.331635 4.226597 3.661970 4.345315 19 C 10.280044 8.883221 8.850713 8.889016 9.228089 20 C 7.320533 5.299245 5.225586 4.916119 5.463735 21 C 8.294821 6.323210 6.462133 6.129663 6.763792 22 C 9.165996 7.399222 7.522830 7.323895 7.872012 23 C 9.168646 7.597675 7.555121 7.514636 7.902948 24 C 8.297187 6.772480 6.532925 6.569593 6.831157 25 C 7.330991 5.582352 5.284283 5.209800 5.523554 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558729 2.529371 3.631774 3.688151 28 C 4.185278 4.691548 3.804255 4.784204 4.697730 29 C 4.494306 5.048774 4.347008 5.135728 5.138230 30 C 4.200967 4.366714 3.844401 4.425720 4.666322 31 C 3.552306 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363964 2.663329 1.921355 2.472349 3.049194 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.080989 5.685918 5.840155 4.953272 5.697678 37 H 8.534398 6.468451 6.753672 6.299217 7.052526 38 H 9.997444 8.253893 8.482751 8.257865 8.857809 39 H 8.553817 7.242115 6.880430 7.045116 7.164636 40 H 6.797471 5.117073 4.578751 4.582208 4.736054 41 H 3.863157 3.802520 2.722929 3.875169 3.838196 42 H 5.318324 6.093917 5.431328 6.189492 6.109574 43 H 4.864513 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705160 27 C 4.868799 7.214354 6.516003 10.419263 7.308581 28 C 6.129118 8.515602 7.875303 11.751341 8.693169 29 C 6.577127 8.977048 8.524010 12.809455 9.495017 30 C 5.864771 8.201849 7.933824 12.641746 9.044876 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758222 7.926031 7.030332 8.799362 7.104468 33 H 5.676929 7.564177 7.156226 11.192529 8.008403 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236388 9.647092 6.839884 42 H 7.644923 10.048567 9.603978 13.824591 10.567638 43 H 6.510053 8.765631 8.639020 13.542158 9.826064 44 H 3.359455 5.080235 4.953286 9.799771 6.063459 45 H 2.558976 3.872411 3.486077 8.044667 4.415513 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949290 7.849513 6.649637 27 C 8.627082 9.520710 9.268771 8.057583 6.989305 28 C 10.013379 10.905019 10.627662 9.395695 8.354505 29 C 10.780246 11.773020 11.622378 10.444199 9.319621 30 C 10.267453 11.363583 11.376930 10.291428 9.073737 31 C 8.911873 10.034647 10.110801 9.076654 7.824029 32 H 7.864014 8.295908 8.019431 7.269361 6.781765 33 H 9.012483 9.970217 10.029835 9.139204 8.090619 34 H 5.029980 5.920664 5.768062 4.661269 3.470928 35 H 6.797938 8.064089 8.383668 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568084 7.305834 6.341277 42 H 11.858816 12.839132 12.658991 11.461003 10.359977 43 H 11.003260 12.152269 12.248429 11.207984 9.956725 44 H 7.009027 8.164339 8.484998 7.726759 6.498036 45 H 5.334266 6.431822 6.740007 6.042431 4.861763 46 H 6.414794 7.393733 7.255763 6.089313 4.861985 47 H 6.811166 7.960487 8.092408 7.110133 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507776 5.412827 6.188425 6.973848 7.048277 33 H 3.029091 3.507962 3.875450 3.858536 3.417127 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048045 5.009089 5.062270 4.101933 36 H 7.271821 8.290021 9.587001 10.019006 9.199505 37 H 8.272374 9.073471 10.446847 11.099628 10.461877 38 H 9.975327 10.539748 11.925042 12.764319 12.310585 39 H 8.075405 8.097082 9.379276 10.520268 10.510323 40 H 5.840400 6.067577 7.410629 8.422306 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413742 46 H 3.330048 3.685521 4.786146 5.491314 5.257805 47 H 4.009232 4.748977 5.679657 6.002527 5.433624 48 H 2.665100 3.207613 3.966970 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364398 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984727 4.935564 0.000000 35 H 2.822146 7.099983 4.714194 3.478507 0.000000 36 H 7.829286 8.731058 8.488424 5.171715 5.219332 37 H 9.082417 8.324434 9.186714 5.558866 6.815402 38 H 10.966864 9.044768 10.806472 6.942926 8.936758 39 H 9.374399 7.322483 9.420369 4.961585 8.060694 40 H 7.073844 6.434589 7.515172 2.703152 5.604244 41 H 3.371245 5.057971 4.092984 3.176184 4.531400 42 H 3.392061 7.731052 4.620597 6.934214 6.071462 43 H 2.137768 7.852774 3.940811 6.552824 4.572769 44 H 2.797188 5.163290 2.684544 3.641789 2.565129 45 H 4.096347 4.613392 3.793152 2.552762 3.055524 46 H 4.260153 7.309918 6.158307 2.615795 3.063792 47 H 4.433395 8.529698 6.745955 3.862673 2.517371 48 H 3.079702 7.765090 5.621469 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185554 8.732140 9.991792 7.243513 5.377679 42 H 11.087139 12.184152 13.834912 11.494844 9.443039 43 H 9.714820 11.114477 13.068564 11.478657 9.188327 44 H 5.966162 7.011629 8.965309 8.253365 6.074654 45 H 4.771184 5.428175 7.243884 6.627329 4.575101 46 H 5.814048 6.860938 8.424834 6.308777 3.967849 47 H 5.432719 7.011900 8.900543 7.515430 5.117066 48 H 6.732093 8.111673 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523865 6.455240 6.092841 4.758838 4.400456 47 H 4.916997 6.925786 6.014494 4.911579 4.844837 48 H 3.563057 5.188498 4.586301 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717418232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173359022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.44D-15 for 3294. 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 3294. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000290 -0.000003007 -0.000001860 2 9 -0.000000522 -0.000001566 -0.000000951 3 9 0.000002134 0.000002625 0.000001286 4 8 0.000000654 0.000000761 0.000000373 5 7 -0.000002094 0.000000668 0.000000941 6 7 -0.000002311 0.000001486 0.000001249 7 7 -0.000002711 0.000002266 0.000001913 8 7 0.000000366 -0.000000877 -0.000000679 9 7 0.000000069 0.000001980 0.000001182 10 6 -0.000002746 0.000002253 0.000001956 11 6 -0.000002385 0.000000957 0.000001128 12 6 -0.000001354 -0.000000275 0.000000052 13 6 0.000000020 -0.000000138 -0.000000125 14 6 0.000000792 -0.000001242 -0.000000994 15 6 0.000002269 -0.000001161 -0.000001164 16 6 0.000000500 -0.000001698 -0.000001036 17 6 -0.000000330 -0.000002582 -0.000001538 18 6 0.000000057 -0.000001373 -0.000000918 19 6 0.000000323 0.000001269 0.000001060 20 6 0.000000009 -0.000000677 -0.000000500 21 6 -0.000000705 -0.000001086 -0.000000573 22 6 -0.000000860 -0.000000326 -0.000000081 23 6 0.000000062 0.000000699 0.000000341 24 6 0.000000807 0.000001113 0.000000416 25 6 0.000000711 0.000000457 0.000000117 26 6 0.000000560 0.000000150 0.000000025 27 6 0.000001129 0.000001245 0.000000658 28 6 0.000001455 0.000001611 0.000000719 29 6 0.000001129 0.000000866 0.000000348 30 6 0.000000419 -0.000000210 -0.000000161 31 6 0.000000197 -0.000000514 -0.000000416 32 1 -0.000002999 0.000003058 0.000002492 33 1 -0.000002301 0.000000725 0.000000820 34 1 0.000000557 0.000000472 0.000000155 35 1 0.000000360 -0.000001993 -0.000001315 36 1 -0.000000736 -0.000003142 -0.000001891 37 1 -0.000001293 -0.000001933 -0.000000960 38 1 -0.000001233 -0.000000726 -0.000000189 39 1 0.000001410 0.000001933 0.000000983 40 1 0.000001353 0.000000712 0.000000231 41 1 0.000001466 0.000001842 0.000000917 42 1 0.000001370 0.000001155 0.000000483 43 1 0.000000163 -0.000000804 -0.000000541 44 1 -0.000001824 -0.000001029 -0.000000270 45 1 -0.000001692 -0.000000646 -0.000000125 46 1 0.000002716 -0.000000423 -0.000000760 47 1 0.000002731 -0.000001920 -0.000001719 48 1 0.000002597 -0.000000957 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000047 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 66 DE= -1.46D-11 DEPred=-1.23D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00280 0.00321 0.00435 0.00792 Eigenvalues --- 0.00868 0.00965 0.01492 0.01598 0.01655 Eigenvalues --- 0.01810 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02275 0.02294 0.02434 Eigenvalues --- 0.02489 0.02575 0.02933 0.03383 0.04684 Eigenvalues --- 0.04821 0.04897 0.05277 0.05505 0.05565 Eigenvalues --- 0.05636 0.06061 0.06370 0.06747 0.07301 Eigenvalues --- 0.07370 0.08477 0.08516 0.09369 0.12739 Eigenvalues --- 0.15264 0.15713 0.15768 0.15922 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16023 0.16101 0.16160 0.17022 0.18547 Eigenvalues --- 0.19386 0.20563 0.21360 0.22014 0.22074 Eigenvalues --- 0.22594 0.22954 0.23436 0.23723 0.23982 Eigenvalues --- 0.24270 0.24733 0.24951 0.24982 0.25036 Eigenvalues --- 0.25209 0.25504 0.25833 0.26110 0.27257 Eigenvalues --- 0.28051 0.29635 0.29760 0.30189 0.30592 Eigenvalues --- 0.31930 0.33626 0.34393 0.34473 0.34591 Eigenvalues --- 0.34611 0.34813 0.34901 0.34994 0.35294 Eigenvalues --- 0.35362 0.35389 0.35409 0.35432 0.35455 Eigenvalues --- 0.35669 0.35917 0.36026 0.36631 0.37218 Eigenvalues --- 0.41180 0.41426 0.42268 0.42341 0.42686 Eigenvalues --- 0.43086 0.43845 0.45378 0.46212 0.46534 Eigenvalues --- 0.46847 0.46973 0.47174 0.47359 0.47750 Eigenvalues --- 0.48059 0.48352 0.49492 0.51642 0.52353 Eigenvalues --- 0.52847 0.54236 0.54740 0.56023 0.59525 Eigenvalues --- 0.64089 0.67619 1.25856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.64458450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15170231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.132722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995482 7.984119 6.706135 2 9 0 -2.014574 10.796694 2.824244 3 9 0 2.463381 9.476710 0.053981 4 8 0 1.049181 8.394206 4.507033 5 7 0 1.083150 11.159719 5.095716 6 7 0 2.108397 10.875174 5.925229 7 7 0 2.701551 12.489202 4.454504 8 7 0 -0.529407 7.361518 6.476529 9 7 0 3.815050 4.264667 11.912762 10 6 0 3.051164 11.699275 5.502547 11 6 0 1.454784 12.114405 4.224612 12 6 0 -0.144497 10.404044 5.144507 13 6 0 -0.084157 9.167642 4.204674 14 6 0 -1.387676 8.321931 4.372471 15 6 0 -1.376583 7.099669 3.447251 16 6 0 -1.519661 7.874149 5.799959 17 6 0 -2.201434 7.296635 8.061831 18 6 0 -0.888155 7.035745 7.764555 19 6 0 3.016175 4.736839 11.211176 20 6 0 0.111805 6.450763 8.664152 21 6 0 -0.089862 6.417424 10.052381 22 6 0 0.857281 5.853057 10.892008 23 6 0 2.034612 5.316336 10.349439 24 6 0 2.251983 5.351391 8.964673 25 6 0 1.295264 5.915063 8.134228 26 6 0 0.062667 9.644587 2.768707 27 6 0 1.203436 9.323679 2.033160 28 6 0 1.350270 9.800742 0.738558 29 6 0 0.393796 10.599927 0.128328 30 6 0 -0.749705 10.926433 0.851598 31 6 0 -0.894283 10.448276 2.144982 32 1 0 4.024243 11.735283 5.973521 33 1 0 0.793927 12.501122 3.462016 34 1 0 0.850295 7.942224 5.352172 35 1 0 -2.242562 8.956615 4.125289 36 1 0 -2.739566 7.104286 8.979491 37 1 0 -0.985737 6.851921 10.484573 38 1 0 0.697477 5.832601 11.965089 39 1 0 3.164021 4.935105 8.549201 40 1 0 1.454725 5.937360 7.061551 41 1 0 1.972465 8.706353 2.480765 42 1 0 0.542954 10.955968 -0.885311 43 1 0 -1.530241 11.547972 0.425599 44 1 0 -0.974812 11.057166 4.873909 45 1 0 -0.276670 10.078848 6.177616 46 1 0 -0.498262 6.482908 3.650936 47 1 0 -2.273630 6.494587 3.601257 48 1 0 -1.346454 7.412674 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893040 0.000000 3 F 8.733737 5.428516 0.000000 4 O 4.622069 4.241500 4.795982 0.000000 5 N 5.414159 3.858402 5.491507 2.827677 0.000000 6 N 5.917566 5.159570 6.045930 3.047690 1.349144 7 N 7.604065 5.269171 5.338205 4.416116 2.190411 8 N 2.553796 5.229277 7.394588 2.727141 4.351242 9 N 9.344872 12.619551 13.023943 8.918966 10.073586 10 C 7.198121 5.800833 5.913726 3.990296 2.080796 11 C 6.559123 3.966590 5.036751 3.752886 1.344753 12 C 4.052510 3.005825 5.794344 2.422950 1.442408 13 C 4.016696 2.878525 4.879931 1.405019 2.474859 14 C 2.853970 2.985710 5.900297 2.441639 3.831593 15 C 3.744785 3.803046 5.648887 2.946744 5.025110 16 C 1.735309 4.200129 7.172801 2.922510 4.250358 17 C 1.714952 6.302194 9.520446 4.940420 5.874500 18 C 2.541750 6.310328 8.754659 4.026182 5.293006 19 C 8.184146 11.505256 12.134865 7.886123 9.076829 20 C 3.979980 7.583741 9.424506 4.683725 5.987613 21 C 4.700481 8.667670 10.763191 5.996330 6.959443 22 C 6.075092 9.888171 11.540071 6.874749 7.861849 23 C 6.759628 10.151788 11.112561 6.676681 7.915302 24 C 6.290321 9.249849 9.821577 5.529558 7.076134 25 C 4.973022 7.936075 8.907313 4.400370 6.064978 26 C 5.254785 2.375997 3.627857 2.357634 2.958374 27 C 6.423553 3.626454 2.351176 2.647218 3.572780 28 C 7.602477 4.082178 1.346350 4.033659 4.571980 29 C 7.848389 3.620348 2.355913 4.946493 5.046139 30 C 6.926495 2.346925 3.614113 4.796912 4.628857 31 C 5.593856 1.355670 4.073099 3.684500 3.622599 32 H 7.992778 6.875042 6.525212 4.707905 3.122794 33 H 6.729580 3.346566 4.852716 4.245465 2.133539 34 H 4.077373 4.769265 5.746957 0.978827 3.236088 35 H 2.858917 2.265080 6.244353 3.361191 4.105576 36 H 2.451070 7.214330 10.600178 6.001781 6.792893 37 H 4.426910 8.677579 11.295272 6.500039 7.202582 38 H 6.776693 10.749534 12.580637 7.893549 8.701449 39 H 7.115677 9.692843 9.658459 5.725124 7.416360 40 H 4.911201 7.321471 7.915202 3.567369 5.592460 41 H 6.561697 4.514862 2.593015 2.248477 3.694300 42 H 8.887208 4.508560 2.599714 5.991349 6.008828 43 H 7.368386 2.559783 4.514116 5.766954 5.365682 44 H 4.108987 2.313024 6.127863 3.364892 2.072419 45 H 3.472630 3.844570 6.735677 2.717856 2.046435 46 H 4.221846 4.646652 5.538255 2.603948 5.144008 47 H 3.518529 4.379381 6.626876 3.933199 5.938420 48 H 4.646033 3.475293 4.927529 3.337752 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428060 6.389117 0.000000 9 N 9.080860 11.158337 7.616917 0.000000 10 C 1.321595 1.358164 5.708351 9.846207 0.000000 11 C 2.203407 1.322025 5.621217 11.238190 2.086595 12 C 2.430436 3.594993 3.343561 9.958878 3.466708 13 C 3.268527 4.342274 2.936265 9.932653 4.233660 14 C 4.599199 5.839063 2.466998 10.019268 5.690943 15 C 5.704375 6.833213 3.156390 10.327399 6.707128 16 C 4.710058 6.397468 1.304278 8.879970 5.967620 17 C 5.995469 8.000927 2.305009 7.760192 7.315939 18 C 5.206118 7.320016 1.376169 6.856138 6.510257 19 C 8.151346 10.288379 6.471242 1.163345 9.003621 20 C 5.573463 7.803248 2.454857 5.389481 6.795768 21 C 6.460438 8.717495 3.724411 4.831533 7.646241 22 C 7.173273 9.427684 4.867732 3.509034 8.248496 23 C 7.104911 9.308334 5.075076 2.592286 8.078840 24 C 6.306426 8.455300 4.238821 3.509327 7.274658 25 C 5.490315 7.664028 2.858256 4.832230 6.592879 26 C 3.957649 4.230538 4.394417 11.253340 4.541667 27 C 4.286524 4.257674 5.157165 11.402661 4.592842 28 C 5.350768 4.781426 6.512090 12.711653 5.403060 29 C 6.051420 5.254606 7.186046 13.809902 6.095277 30 C 5.823496 5.228225 6.663107 13.695454 6.056006 31 C 4.846503 4.735957 5.331370 12.482963 5.329615 32 H 2.100616 2.150657 6.333922 9.546122 1.081664 33 H 3.230938 2.150396 6.103608 12.181194 3.146719 34 H 3.242439 4.990789 1.872158 8.084278 4.356820 35 H 5.084437 6.085376 3.317765 10.924916 6.119033 36 H 6.859362 8.892614 3.348998 7.722079 8.169187 37 H 6.822598 9.040839 4.065998 5.637479 8.038283 38 H 7.993631 10.234039 5.828132 3.490046 9.040031 39 H 6.579057 8.604930 4.881072 3.490970 7.419491 40 H 5.108867 7.160860 2.511426 5.648299 6.178898 41 H 4.072664 4.328644 4.902456 10.587080 4.387748 42 H 6.988605 5.960199 8.262367 14.807795 6.902779 43 H 6.628595 5.918281 7.425753 14.614157 6.840144 44 H 3.262602 3.967653 4.052726 10.891569 4.125042 45 H 2.527128 4.201038 2.745379 9.134483 3.762444 46 H 5.590982 6.852744 2.959207 9.580346 6.575514 47 H 6.617594 7.836827 3.472906 10.541617 7.684863 48 H 6.029069 6.810068 4.157573 11.271071 6.880234 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324477 1.554225 0.000000 14 C 4.741762 2.544942 1.562864 0.000000 15 C 5.811068 3.913772 2.553540 1.532997 0.000000 16 C 5.413761 2.953144 2.505739 1.501882 2.481033 17 C 7.162618 4.732628 4.781337 3.914692 4.691857 18 C 6.619166 4.331642 4.226601 3.661971 4.345315 19 C 10.280005 8.883216 8.850714 8.889020 9.228099 20 C 7.320516 5.299248 5.225589 4.916120 5.463738 21 C 8.294844 6.323240 6.462152 6.129670 6.763790 22 C 9.166006 7.399244 7.522846 7.323901 7.872014 23 C 9.168613 7.597671 7.555122 7.514639 7.902957 24 C 8.297112 6.772451 6.532910 6.569592 6.831172 25 C 7.330920 5.582320 5.284266 5.209798 5.523569 26 C 3.187106 2.502821 1.520209 2.534753 3.001412 27 C 3.557216 3.558734 2.529371 3.631768 3.688140 28 C 4.185276 4.691555 3.804256 4.784199 4.697717 29 C 4.494316 5.048780 4.347008 5.135724 5.138219 30 C 4.200984 4.366719 3.844401 4.425719 4.666317 31 C 3.552317 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157572 6.595696 7.552475 33 H 1.080664 2.847657 3.526282 4.801454 5.821257 34 H 4.363931 2.663324 1.921354 2.472348 3.049198 35 H 4.863319 2.745129 2.170149 1.093048 2.158218 36 H 8.081011 5.685938 5.840163 4.953271 5.697667 37 H 8.534459 6.468506 6.753705 6.299228 7.052520 38 H 9.997478 8.253930 8.482776 8.257873 8.857807 39 H 8.553708 7.242066 6.880403 7.045112 7.164657 40 H 6.797361 5.117015 4.578715 4.582202 4.736078 41 H 3.863135 3.802526 2.722930 3.875162 3.838184 42 H 5.318338 6.093924 5.431328 6.189488 6.109563 43 H 4.864537 5.049450 4.694522 5.099555 5.379720 44 H 2.728054 1.090511 2.193500 2.811300 4.225938 45 H 3.309932 1.091117 2.181709 2.753114 4.188103 46 H 5.988093 4.210845 2.772347 2.166489 1.092396 47 H 6.772887 4.711548 3.507581 2.172296 1.092947 48 H 5.768981 4.233603 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610172 5.692799 0.000000 20 C 3.590448 2.535619 1.466765 4.226137 0.000000 21 C 4.716935 3.032167 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263867 1.428941 2.797196 24 C 5.532181 4.942876 3.760027 2.451212 2.424726 25 C 4.148571 3.760436 2.481916 3.717170 1.402986 26 C 3.850545 6.217411 5.715647 10.202180 6.705162 27 C 4.868795 7.214356 6.516003 10.419266 7.308581 28 C 6.129114 8.515602 7.875303 11.751344 8.693170 29 C 6.577125 8.977050 8.524011 12.809457 9.495018 30 C 5.864771 8.201855 7.933827 12.641748 9.044878 31 C 4.513987 6.830124 6.574573 11.406492 7.713099 32 H 6.758206 7.926014 7.030301 8.799287 7.104422 33 H 5.676931 7.564204 7.156228 11.192496 8.008393 34 H 2.412849 4.131838 3.108619 7.020930 3.706621 35 H 2.121046 4.272423 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942252 37 H 4.824483 2.746883 2.727968 4.584411 2.163205 38 H 6.862394 5.077647 4.648254 2.673096 3.409006 39 H 6.175208 5.882385 4.631251 2.673440 3.409759 40 H 3.766928 4.026871 2.681372 4.593339 2.152986 41 H 4.889228 7.110347 6.236387 9.647095 6.839884 42 H 7.644921 10.048569 9.603979 13.824593 10.567640 43 H 6.510055 8.765638 8.639025 13.542160 9.826068 44 H 3.359468 5.080260 4.953300 9.799768 6.063467 45 H 2.558974 3.872428 3.486083 8.044664 4.415515 46 H 2.756285 4.797806 4.168874 8.518055 5.050302 47 H 2.702953 4.532683 4.421023 9.433058 5.596886 48 H 3.435156 5.726851 5.396925 10.189370 6.502846 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403054 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968046 8.999730 8.949292 7.849499 6.649621 27 C 8.627100 9.520726 9.268773 8.057568 6.989287 28 C 10.013398 10.905036 10.627665 9.395679 8.354488 29 C 10.780264 11.773037 11.622380 10.444184 9.319605 30 C 10.267472 11.363599 11.376933 10.291415 9.073722 31 C 8.911892 10.034664 10.110803 9.076641 7.824015 32 H 7.864006 8.295887 8.019362 7.269248 6.781662 33 H 9.012513 9.970234 10.029808 9.139137 8.090555 34 H 5.029998 5.920680 5.768065 4.661257 3.470910 35 H 6.797944 8.064093 8.383669 7.524508 6.151329 36 H 2.940035 4.261526 5.278854 5.290408 4.290521 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159812 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174458 8.951756 8.568086 7.305817 6.341257 42 H 11.858834 12.839149 12.658993 11.460988 10.359960 43 H 11.003279 12.152285 12.248431 11.207971 9.956712 44 H 7.009060 8.164364 8.484998 7.726734 6.498011 45 H 5.334298 6.431847 6.740004 6.042402 4.861730 46 H 6.414794 7.393736 7.255776 6.089334 4.862005 47 H 6.811153 7.960479 8.092415 7.110155 5.798335 48 H 7.818128 8.910505 8.888996 7.764533 6.488364 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445074 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507806 5.412876 6.188491 6.973913 7.048327 33 H 3.029061 3.507916 3.875409 3.858513 3.417123 34 H 3.192599 3.612335 4.998950 5.878802 5.632110 35 H 2.761829 4.048042 5.009085 5.062267 4.101933 36 H 7.271827 8.290023 9.587002 10.019009 9.199511 37 H 8.272407 9.073502 10.446879 11.099660 10.461910 38 H 9.975353 10.539774 11.925070 12.764346 12.310611 39 H 8.075378 8.097053 9.379246 10.520240 10.510297 40 H 5.840366 6.067538 7.410592 8.422273 8.265221 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150175 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977385 4.907722 4.960110 4.030726 45 H 3.453171 4.465143 5.683980 6.108595 5.413744 46 H 3.330043 3.685507 4.786130 5.491301 5.257798 47 H 4.009230 4.748966 5.679644 6.002517 5.433621 48 H 2.665098 3.207602 3.966957 4.283590 3.886033 31 32 33 34 35 31 C 0.000000 32 H 6.364432 0.000000 33 H 2.966279 4.162825 0.000000 34 H 4.428308 4.984709 4.935527 0.000000 35 H 2.822148 7.099986 4.714205 3.478505 0.000000 36 H 7.829294 8.731042 8.488459 5.171719 5.219331 37 H 9.082450 8.324465 9.186783 5.558895 6.815412 38 H 10.966889 9.044773 10.806513 6.942949 8.936765 39 H 9.374375 7.322331 9.420266 4.961561 8.060687 40 H 7.073815 6.434450 7.515071 2.703108 5.604237 41 H 3.371245 5.058018 4.092930 3.176182 4.531395 42 H 3.392061 7.731124 4.620578 6.934212 6.071459 43 H 2.137768 7.852823 3.940823 6.552823 4.572771 44 H 2.797190 5.163288 2.684565 3.641787 2.565139 45 H 4.096346 4.613381 3.793161 2.552757 3.055517 46 H 4.260150 7.309918 6.158275 2.615801 3.063792 47 H 4.433395 8.529697 6.745944 3.862675 2.517371 48 H 3.079701 7.765107 5.621448 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726970 2.462550 0.000000 39 H 6.304191 4.963904 4.307857 0.000000 40 H 4.757340 4.302251 4.962770 2.477762 0.000000 41 H 8.185553 8.732171 9.991819 7.243482 5.377637 42 H 11.087141 12.184184 13.834939 11.494816 9.443006 43 H 9.714827 11.114510 13.068589 11.478633 9.188299 44 H 5.966190 7.011687 8.965348 8.253323 6.074607 45 H 4.771203 5.428233 7.243923 6.627282 4.575041 46 H 5.814039 6.860932 8.424834 6.308804 3.967881 47 H 5.432700 7.011875 8.900528 7.515462 5.117106 48 H 6.732083 8.111671 9.907497 8.018172 5.634709 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465411 5.956716 4.509640 0.000000 45 H 4.539719 7.164220 6.067574 1.773178 0.000000 46 H 3.523848 6.455225 6.092836 4.758845 4.400455 47 H 4.916984 6.925774 6.014493 4.911588 4.844832 48 H 3.563046 5.188484 4.586296 4.420286 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327116 0.0737525 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715237527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171178691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000029 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. 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 612. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3336 928. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000170 -0.000003063 -0.000001845 2 9 -0.000000300 -0.000001656 -0.000000959 3 9 0.000002314 0.000002617 0.000001165 4 8 0.000000710 0.000000721 0.000000087 5 7 -0.000002247 0.000001085 0.000000552 6 7 -0.000001802 0.000001394 0.000001415 7 7 -0.000002895 0.000002035 0.000001755 8 7 0.000000206 -0.000000778 -0.000000698 9 7 0.000000019 0.000002014 0.000001114 10 6 -0.000002682 0.000002212 0.000002169 11 6 -0.000002508 0.000001162 0.000001377 12 6 -0.000001551 -0.000000762 -0.000000173 13 6 0.000000261 0.000000029 -0.000000253 14 6 0.000000752 -0.000001356 -0.000000856 15 6 0.000002321 -0.000000929 -0.000000940 16 6 0.000000389 -0.000001777 -0.000001224 17 6 -0.000000535 -0.000002417 -0.000001737 18 6 0.000000117 -0.000001518 -0.000000716 19 6 0.000000228 0.000001327 0.000000973 20 6 0.000000059 -0.000000685 -0.000000284 21 6 -0.000000735 -0.000001008 -0.000000794 22 6 -0.000000323 -0.000000536 -0.000000225 23 6 -0.000000202 0.000000802 0.000000500 24 6 0.000000735 0.000001083 0.000000581 25 6 0.000000770 0.000000361 0.000000160 26 6 0.000000388 0.000000208 0.000000091 27 6 0.000001408 0.000001260 0.000000435 28 6 0.000001074 0.000001621 0.000001134 29 6 0.000001259 0.000000900 0.000000200 30 6 0.000000620 -0.000000249 -0.000000279 31 6 -0.000000194 -0.000000487 -0.000000145 32 1 -0.000002980 0.000003096 0.000002460 33 1 -0.000002269 0.000000731 0.000000922 34 1 0.000000638 0.000000247 0.000000495 35 1 0.000000302 -0.000001914 -0.000001358 36 1 -0.000000590 -0.000003171 -0.000001837 37 1 -0.000001302 -0.000001854 -0.000000959 38 1 -0.000001221 -0.000000677 -0.000000227 39 1 0.000001352 0.000001891 0.000001002 40 1 0.000001303 0.000000692 0.000000166 41 1 0.000001422 0.000001867 0.000000903 42 1 0.000001337 0.000001159 0.000000534 43 1 0.000000117 -0.000000802 -0.000000539 44 1 -0.000001888 -0.000000954 -0.000000498 45 1 -0.000001717 -0.000000523 0.000000009 46 1 0.000002707 -0.000000439 -0.000000781 47 1 0.000002700 -0.000001996 -0.000001759 48 1 0.000002603 -0.000000961 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 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 0.000000457 RMS 0.000000091 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= 4.09D-12 DEPred=-2.13D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00302 0.00332 0.00468 0.00680 Eigenvalues --- 0.00878 0.00968 0.01501 0.01600 0.01655 Eigenvalues --- 0.01809 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02242 0.02284 0.02292 0.02433 Eigenvalues --- 0.02492 0.02607 0.02927 0.03383 0.04686 Eigenvalues --- 0.04827 0.04907 0.05272 0.05484 0.05554 Eigenvalues --- 0.05636 0.06052 0.06419 0.06709 0.07260 Eigenvalues --- 0.07319 0.08478 0.08506 0.09356 0.12703 Eigenvalues --- 0.14909 0.15699 0.15761 0.15907 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16021 0.16106 0.16140 0.16931 0.18531 Eigenvalues --- 0.19324 0.20618 0.21311 0.22012 0.22157 Eigenvalues --- 0.22666 0.22955 0.23405 0.23728 0.23970 Eigenvalues --- 0.24288 0.24731 0.24954 0.24984 0.25039 Eigenvalues --- 0.25204 0.25530 0.25838 0.26089 0.27265 Eigenvalues --- 0.27927 0.29605 0.29741 0.30194 0.30585 Eigenvalues --- 0.31896 0.33655 0.34389 0.34471 0.34588 Eigenvalues --- 0.34617 0.34816 0.34897 0.34984 0.35293 Eigenvalues --- 0.35362 0.35389 0.35414 0.35432 0.35453 Eigenvalues --- 0.35668 0.35917 0.36021 0.36642 0.37212 Eigenvalues --- 0.40966 0.41417 0.42167 0.42305 0.42802 Eigenvalues --- 0.42964 0.43743 0.45377 0.46286 0.46506 Eigenvalues --- 0.46842 0.46999 0.47171 0.47292 0.47743 Eigenvalues --- 0.48024 0.48278 0.49512 0.51572 0.52268 Eigenvalues --- 0.52876 0.54206 0.54865 0.56027 0.59507 Eigenvalues --- 0.63875 0.67586 1.25836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.18719059D-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= 2.39927811D-03 Quartic linear search produced a step of -0.50143. Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 -0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 -0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 -0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 -0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 -0.00000 0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 -0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 -0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 0.00000 2.95339 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 -0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 -0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 -0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 -0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 -0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 -0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 0.00000 1.86635 A18 1.93473 -0.00000 -0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 -0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 -0.00000 -0.00000 -0.00000 -0.02776 D106 3.10239 -0.00000 -0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 -0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 -0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.444723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984124 6.706137 2 9 0 -2.014575 10.796684 2.824241 3 9 0 2.463396 9.476726 0.053992 4 8 0 1.049182 8.394202 4.507034 5 7 0 1.083143 11.159721 5.095715 6 7 0 2.108400 10.875172 5.925216 7 7 0 2.701533 12.489217 4.454499 8 7 0 -0.529408 7.361512 6.476528 9 7 0 3.815048 4.264659 11.912759 10 6 0 3.051159 11.699282 5.502532 11 6 0 1.454765 12.114418 4.224616 12 6 0 -0.144499 10.404040 5.144507 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387675 8.321926 4.372470 15 6 0 -1.376581 7.099664 3.447251 16 6 0 -1.519661 7.874145 5.799958 17 6 0 -2.201432 7.296641 8.061834 18 6 0 -0.888155 7.035744 7.764556 19 6 0 3.016173 4.736832 11.211175 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089852 6.417443 10.052384 22 6 0 0.857291 5.853075 10.892010 23 6 0 2.034610 5.316331 10.349438 24 6 0 2.251970 5.351365 8.964670 25 6 0 1.295252 5.915039 8.134226 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800751 0.738565 29 6 0 0.393806 10.599934 0.128334 30 6 0 -0.749699 10.926433 0.851600 31 6 0 -0.894281 10.448272 2.144983 32 1 0 4.024243 11.735289 5.973497 33 1 0 0.793899 12.501140 3.462031 34 1 0 0.850297 7.942218 5.352173 35 1 0 -2.242561 8.956610 4.125287 36 1 0 -2.739562 7.104297 8.979495 37 1 0 -0.985717 6.851960 10.484576 38 1 0 0.697496 5.832636 11.965093 39 1 0 3.163998 4.935060 8.549196 40 1 0 1.454705 5.937320 7.061546 41 1 0 1.972474 8.706360 2.480772 42 1 0 0.542966 10.955978 -0.885304 43 1 0 -1.530237 11.547969 0.425600 44 1 0 -0.974817 11.057158 4.873906 45 1 0 -0.276672 10.078845 6.177616 46 1 0 -0.498260 6.482903 3.650936 47 1 0 -2.273627 6.494581 3.601254 48 1 0 -1.346450 7.412669 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622068 4.241500 4.795982 0.000000 5 N 5.414152 3.858399 5.491497 2.827684 0.000000 6 N 5.917566 5.159566 6.045903 3.047687 1.349144 7 N 7.604058 5.269163 5.338190 4.416126 2.190411 8 N 2.553796 5.229276 7.394591 2.727142 4.351248 9 N 9.344872 12.619549 13.023938 8.918963 10.073593 10 C 7.198119 5.800826 5.913696 3.990298 2.080797 11 C 6.559112 3.966584 5.036751 3.752900 1.344753 12 C 4.052502 3.005825 5.794339 2.422952 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441640 3.831593 15 C 3.744789 3.803042 5.648898 2.946743 5.025111 16 C 1.735309 4.200127 7.172805 2.922510 4.250360 17 C 1.714951 6.302189 9.520447 4.940418 5.874494 18 C 2.541750 6.310325 8.754661 4.026181 5.293006 19 C 8.184145 11.505254 12.134862 7.886121 9.076836 20 C 3.979980 7.583739 9.424506 4.683724 5.987616 21 C 4.700482 8.667661 10.763183 5.996321 6.959431 22 C 6.075092 9.888163 11.540063 6.874741 7.861840 23 C 6.759628 10.151786 11.112559 6.676679 7.915308 24 C 6.290320 9.249853 9.821583 5.529564 7.076155 25 C 4.973021 7.936079 8.907320 4.400377 6.065000 26 C 5.254784 2.375997 3.627857 2.357634 2.958371 27 C 6.423554 3.626454 2.351176 2.647218 3.572774 28 C 7.602478 4.082177 1.346350 4.033658 4.571971 29 C 7.848389 3.620348 2.355913 4.946493 5.046130 30 C 6.926494 2.346925 3.614112 4.796912 4.628849 31 C 5.593853 1.355670 4.073099 3.684500 3.622594 32 H 7.992779 6.875035 6.525173 4.707904 3.122795 33 H 6.729566 3.346561 4.852734 4.245485 2.133539 34 H 4.077373 4.769266 5.746958 0.978828 3.236095 35 H 2.858917 2.265076 6.244357 3.361191 4.105574 36 H 2.451071 7.214325 10.600179 6.001778 6.792885 37 H 4.426912 8.677565 11.295259 6.500026 7.202556 38 H 6.776694 10.749524 12.580624 7.893538 8.701431 39 H 7.115675 9.692851 9.658471 5.725136 7.416393 40 H 4.911198 7.321480 7.915218 3.567387 5.592497 41 H 6.561700 4.514862 2.593015 2.248477 3.694295 42 H 8.887209 4.508560 2.599714 5.991349 6.008817 43 H 7.368383 2.559783 4.514116 5.766954 5.365675 44 H 4.108977 2.313022 6.127858 3.364892 2.072418 45 H 3.472623 3.844570 6.735673 2.717859 2.046436 46 H 4.221851 4.646648 5.538266 2.603948 5.144011 47 H 3.518537 4.379377 6.626888 3.933199 5.938421 48 H 4.646037 3.475289 4.927540 3.337751 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389126 0.000000 9 N 9.080871 11.158357 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846226 0.000000 11 C 2.203407 1.322025 5.621224 11.238202 2.086595 12 C 2.430438 3.594993 3.343562 9.958878 3.466709 13 C 3.268522 4.342276 2.936265 9.932651 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704372 6.833216 3.156388 10.327396 6.707126 16 C 4.710062 6.397470 1.304278 8.879969 5.967624 17 C 5.995471 8.000923 2.305009 7.760192 7.315940 18 C 5.206124 7.320021 1.376169 6.856138 6.510264 19 C 8.151358 10.288398 6.471241 1.163345 9.003640 20 C 5.573471 7.803257 2.454857 5.389481 6.795779 21 C 6.460431 8.717487 3.724409 4.831534 7.646236 22 C 7.173268 9.427680 4.867730 3.509034 8.248495 23 C 7.104922 9.308350 5.075075 2.592286 8.078857 24 C 6.306453 8.455335 4.238822 3.509326 7.274693 25 C 5.490342 7.664061 2.858257 4.832229 6.592912 26 C 3.957637 4.230534 4.394417 11.253337 4.541656 27 C 4.286504 4.257667 5.157166 11.402657 4.592823 28 C 5.350745 4.781412 6.512091 12.711649 5.403035 29 C 6.051399 5.254589 7.186047 13.809898 6.095253 30 C 5.823481 5.228210 6.663107 13.695451 6.055988 31 C 4.846493 4.735948 5.331369 12.482960 5.329602 32 H 2.100616 2.150656 6.333933 9.546147 1.081664 33 H 3.230938 2.150396 6.103614 12.181206 3.146720 34 H 3.242441 4.990801 1.872159 8.084274 4.356826 35 H 5.084435 6.085372 3.317765 10.924915 6.119030 36 H 6.859363 8.892607 3.348997 7.722078 8.169187 37 H 6.822578 9.040814 4.065995 5.637480 8.038263 38 H 7.993618 10.234024 5.828130 3.490047 9.040020 39 H 6.579095 8.604981 4.881073 3.490969 7.419541 40 H 5.108909 7.160910 2.511429 5.648299 6.178948 41 H 4.072642 4.328641 4.902458 10.587076 4.387730 42 H 6.988583 5.960179 8.262369 14.807791 6.902752 43 H 6.628582 5.918264 7.425753 14.614154 6.840126 44 H 3.262605 3.967649 4.052725 10.891570 4.125043 45 H 2.527135 4.201039 2.745382 9.134484 3.762448 46 H 5.590979 6.852751 2.959205 9.580342 6.575514 47 H 6.617592 7.836829 3.472905 10.541614 7.684862 48 H 6.029062 6.810069 4.157571 11.271067 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811073 3.913770 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505739 1.501882 2.481033 17 C 7.162610 4.732620 4.781334 3.914692 4.691861 18 C 6.619167 4.331639 4.226599 3.661971 4.345316 19 C 10.280017 8.883217 8.850712 8.889018 9.228097 20 C 7.320520 5.299246 5.225587 4.916119 5.463738 21 C 8.294831 6.323226 6.462143 6.129667 6.763792 22 C 9.165998 7.399233 7.522838 7.323899 7.872014 23 C 9.168623 7.597671 7.555121 7.514638 7.902955 24 C 8.297140 6.772462 6.532915 6.569593 6.831168 25 C 7.330947 5.582332 5.284272 5.209799 5.523564 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558731 2.529371 3.631771 3.688147 28 C 4.185275 4.691550 3.804255 4.784202 4.697724 29 C 4.494311 5.048776 4.347008 5.135727 5.138225 30 C 4.200977 4.366716 3.844401 4.425720 4.666320 31 C 3.552314 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526292 4.801458 5.821266 34 H 4.363944 2.663327 1.921355 2.472349 3.049198 35 H 4.863315 2.745127 2.170149 1.093048 2.158218 36 H 8.081000 5.685929 5.840160 4.953271 5.697672 37 H 8.534431 6.468482 6.753691 6.299223 7.052523 38 H 9.997460 8.253913 8.482765 8.257870 8.857809 39 H 8.553750 7.242085 6.880413 7.045113 7.164650 40 H 6.797404 5.117038 4.578729 4.582204 4.736070 41 H 3.863143 3.802522 2.722929 3.875166 3.838192 42 H 5.318331 6.093920 5.431328 6.189491 6.109570 43 H 4.864527 5.049448 4.694522 5.099555 5.379721 44 H 2.728047 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188104 46 H 5.988102 4.210844 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172297 1.092948 48 H 5.768985 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716805 1.403196 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202178 6.705160 27 C 4.868798 7.214355 6.516003 10.419263 7.308581 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577127 8.977050 8.524011 12.809455 9.495017 30 C 5.864772 8.201852 7.933826 12.641745 9.044877 31 C 4.513986 6.830120 6.574571 11.406490 7.713097 32 H 6.758212 7.926019 7.030311 8.799311 7.104437 33 H 5.676931 7.564192 7.156226 11.192506 8.008395 34 H 2.412850 4.131837 3.108618 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766928 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647092 6.839884 42 H 7.644923 10.048569 9.603979 13.824591 10.567639 43 H 6.510055 8.765635 8.639023 13.542158 9.826066 44 H 3.359464 5.080251 4.953295 9.799769 6.063464 45 H 2.558974 3.872420 3.486080 8.044665 4.415514 46 H 2.756285 4.797810 4.168875 8.518051 5.050302 47 H 2.702953 4.532691 4.421026 9.433056 5.596887 48 H 3.435156 5.726854 5.396926 10.189367 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999722 8.949290 7.849504 6.649627 27 C 8.627092 9.520718 9.268771 8.057573 6.989294 28 C 10.013389 10.905027 10.627663 9.395684 8.354495 29 C 10.780256 11.773029 11.622378 10.444189 9.319611 30 C 10.267463 11.363591 11.376931 10.291419 9.073727 31 C 8.911884 10.034656 10.110801 9.076645 7.824020 32 H 7.864005 8.295890 8.019385 7.269289 6.781700 33 H 9.012498 9.970224 10.029817 9.139163 8.090580 34 H 5.029990 5.920673 5.768062 4.661260 3.470916 35 H 6.797941 8.064090 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951748 8.568084 7.305823 6.341265 42 H 11.858826 12.839141 12.658991 11.460993 10.359967 43 H 11.003271 12.152277 12.248429 11.207975 9.956716 44 H 7.009047 8.164353 8.484998 7.726744 6.498021 45 H 5.334284 6.431836 6.740005 6.042414 4.861743 46 H 6.414796 7.393737 7.255773 6.089328 4.861999 47 H 6.811160 7.960484 8.092414 7.110148 5.798327 48 H 7.818128 8.910505 8.888993 7.764528 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188459 6.973883 7.048305 33 H 3.029076 3.507936 3.875426 3.858523 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271825 8.290022 9.587002 10.019008 9.199508 37 H 8.272393 9.073489 10.446865 11.099647 10.461896 38 H 9.975341 10.539762 11.925057 12.764334 12.310599 39 H 8.075388 8.097064 9.379257 10.520251 10.510307 40 H 5.840379 6.067554 7.410607 8.422287 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907716 4.960105 4.030721 45 H 3.453170 4.465141 5.683976 6.108592 5.413742 46 H 3.330045 3.685514 4.786138 5.491307 5.257800 47 H 4.009231 4.748973 5.679652 6.002523 5.433623 48 H 2.665100 3.207610 3.966966 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984713 4.935543 0.000000 35 H 2.822148 7.099984 4.714201 3.478507 0.000000 36 H 7.829291 8.731046 8.488443 5.171718 5.219331 37 H 9.082436 8.324449 9.186752 5.558883 6.815407 38 H 10.966877 9.044765 10.806493 6.942938 8.936761 39 H 9.374384 7.322388 9.420307 4.961569 8.060690 40 H 7.073826 6.434503 7.515112 2.703125 5.604240 41 H 3.371245 5.057994 4.092953 3.176183 4.531398 42 H 3.392061 7.731091 4.620586 6.934213 6.071462 43 H 2.137768 7.852802 3.940820 6.552824 4.572770 44 H 2.797186 5.163290 2.684554 3.641789 2.565133 45 H 4.096346 4.613387 3.793157 2.552761 3.055517 46 H 4.260150 7.309916 6.158290 2.615800 3.063792 47 H 4.433395 8.529696 6.745950 3.862676 2.517372 48 H 3.079700 7.765099 5.621459 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732158 9.991807 7.243494 5.377654 42 H 11.087141 12.184171 13.834927 11.494827 9.443020 43 H 9.714824 11.114495 13.068577 11.478642 9.188310 44 H 5.966179 7.011664 8.965332 8.253340 6.074626 45 H 4.771194 5.428208 7.243906 6.627302 4.575066 46 H 5.814044 6.860937 8.424837 6.308795 3.967870 47 H 5.432709 7.011887 8.900536 7.515451 5.117091 48 H 6.732088 8.111673 9.907498 8.018166 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956711 4.509636 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523857 6.455232 6.092837 4.758841 4.400455 47 H 4.916992 6.925782 6.014493 4.911584 4.844834 48 H 3.563055 5.188492 4.586297 4.420282 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717516788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173457747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000016 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 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2399 613. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 -0.000003012 -0.000001869 2 9 -0.000000504 -0.000001582 -0.000000928 3 9 0.000002128 0.000002639 0.000001290 4 8 0.000000588 0.000000766 0.000000349 5 7 -0.000002056 0.000000580 0.000000915 6 7 -0.000002289 0.000001452 0.000001226 7 7 -0.000002674 0.000002172 0.000001967 8 7 0.000000438 -0.000000876 -0.000000661 9 7 0.000000126 0.000001957 0.000001231 10 6 -0.000002733 0.000002334 0.000001904 11 6 -0.000002423 0.000001125 0.000001189 12 6 -0.000001389 -0.000000335 0.000000058 13 6 0.000000188 -0.000000148 -0.000000108 14 6 0.000000730 -0.000001308 -0.000000965 15 6 0.000002309 -0.000001113 -0.000001130 16 6 0.000000380 -0.000001635 -0.000001099 17 6 -0.000000431 -0.000002555 -0.000001563 18 6 0.000000020 -0.000001370 -0.000000935 19 6 0.000000045 0.000001415 0.000000805 20 6 0.000000031 -0.000000699 -0.000000402 21 6 -0.000000712 -0.000001038 -0.000000546 22 6 -0.000000615 -0.000000434 -0.000000133 23 6 0.000000089 0.000000678 0.000000454 24 6 0.000000806 0.000001084 0.000000586 25 6 0.000000787 0.000000363 0.000000093 26 6 0.000000489 0.000000181 0.000000028 27 6 0.000001179 0.000001277 0.000000597 28 6 0.000001473 0.000001585 0.000000761 29 6 0.000001103 0.000000886 0.000000350 30 6 0.000000461 -0.000000207 -0.000000207 31 6 0.000000173 -0.000000545 -0.000000382 32 1 -0.000003018 0.000003052 0.000002485 33 1 -0.000002325 0.000000717 0.000000817 34 1 0.000000547 0.000000443 0.000000194 35 1 0.000000348 -0.000001996 -0.000001335 36 1 -0.000000688 -0.000003162 -0.000001877 37 1 -0.000001297 -0.000001893 -0.000000977 38 1 -0.000001239 -0.000000694 -0.000000223 39 1 0.000001362 0.000001926 0.000000979 40 1 0.000001320 0.000000711 0.000000206 41 1 0.000001458 0.000001845 0.000000916 42 1 0.000001370 0.000001157 0.000000485 43 1 0.000000158 -0.000000805 -0.000000540 44 1 -0.000001835 -0.000001041 -0.000000331 45 1 -0.000001710 -0.000000585 -0.000000098 46 1 0.000002711 -0.000000431 -0.000000766 47 1 0.000002727 -0.000001927 -0.000001730 48 1 0.000002600 -0.000000954 -0.000001080 ------------------------------------------------------------------- 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 0.000000109 RMS 0.000000017 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= 7.73D-12 DEPred=-2.44D-11 R=-3.16D-01 Trust test=-3.16D-01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00283 0.00318 0.00447 0.00730 Eigenvalues --- 0.00871 0.00965 0.01503 0.01589 0.01655 Eigenvalues --- 0.01809 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02280 0.02291 0.02433 Eigenvalues --- 0.02490 0.02592 0.02939 0.03384 0.04684 Eigenvalues --- 0.04824 0.04892 0.05276 0.05495 0.05563 Eigenvalues --- 0.05637 0.06055 0.06395 0.06740 0.07287 Eigenvalues --- 0.07329 0.08474 0.08506 0.09372 0.12747 Eigenvalues --- 0.15245 0.15744 0.15786 0.15917 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16024 0.16105 0.16161 0.17045 0.18553 Eigenvalues --- 0.19361 0.20624 0.21319 0.22014 0.22160 Eigenvalues --- 0.22637 0.22955 0.23427 0.23720 0.23983 Eigenvalues --- 0.24283 0.24732 0.24955 0.24981 0.25044 Eigenvalues --- 0.25215 0.25510 0.25831 0.26109 0.27371 Eigenvalues --- 0.27943 0.29642 0.29742 0.30200 0.30594 Eigenvalues --- 0.31934 0.33642 0.34391 0.34474 0.34589 Eigenvalues --- 0.34613 0.34817 0.34902 0.34990 0.35294 Eigenvalues --- 0.35363 0.35390 0.35415 0.35433 0.35454 Eigenvalues --- 0.35670 0.35917 0.36032 0.36638 0.37207 Eigenvalues --- 0.40968 0.41411 0.42302 0.42346 0.42750 Eigenvalues --- 0.42973 0.43818 0.45377 0.46340 0.46556 Eigenvalues --- 0.46848 0.46990 0.47180 0.47339 0.47750 Eigenvalues --- 0.48061 0.48317 0.49496 0.51770 0.52427 Eigenvalues --- 0.52884 0.54233 0.54777 0.56030 0.59502 Eigenvalues --- 0.64043 0.67663 1.25846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.67922993D-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= 2.26816481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 -0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 -0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 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2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 0.00000 0.00000 0.00000 0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.358276D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984125 6.706138 2 9 0 -2.014575 10.796681 2.824239 3 9 0 2.463402 9.476730 0.053997 4 8 0 1.049182 8.394202 4.507036 5 7 0 1.083140 11.159723 5.095714 6 7 0 2.108401 10.875173 5.925209 7 7 0 2.701525 12.489225 4.454497 8 7 0 -0.529409 7.361511 6.476528 9 7 0 3.815047 4.264654 11.912757 10 6 0 3.051157 11.699286 5.502525 11 6 0 1.454757 12.114424 4.224617 12 6 0 -0.144500 10.404039 5.144507 13 6 0 -0.084156 9.167637 4.204676 14 6 0 -1.387675 8.321925 4.372471 15 6 0 -1.376579 7.099663 3.447251 16 6 0 -1.519662 7.874144 5.799958 17 6 0 -2.201432 7.296643 8.061835 18 6 0 -0.888156 7.035744 7.764557 19 6 0 3.016172 4.736829 11.211173 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089847 6.417451 10.052385 22 6 0 0.857295 5.853081 10.892011 23 6 0 2.034609 5.316328 10.349437 24 6 0 2.251965 5.351354 8.964669 25 6 0 1.295247 5.915029 8.134224 26 6 0 0.062671 9.644584 2.768710 27 6 0 1.203447 9.323686 2.033168 28 6 0 1.350284 9.800753 0.738568 29 6 0 0.393809 10.599934 0.128336 30 6 0 -0.749697 10.926432 0.851600 31 6 0 -0.894280 10.448270 2.144983 32 1 0 4.024243 11.735294 5.973486 33 1 0 0.793887 12.501148 3.462036 34 1 0 0.850296 7.942217 5.352174 35 1 0 -2.242561 8.956608 4.125286 36 1 0 -2.739561 7.104298 8.979497 37 1 0 -0.985709 6.851974 10.484578 38 1 0 0.697503 5.832649 11.965094 39 1 0 3.163989 4.935042 8.549193 40 1 0 1.454696 5.937304 7.061544 41 1 0 1.972477 8.706363 2.480776 42 1 0 0.542971 10.955979 -0.885301 43 1 0 -1.530235 11.547967 0.425599 44 1 0 -0.974819 11.057156 4.873907 45 1 0 -0.276672 10.078845 6.177617 46 1 0 -0.498258 6.482902 3.650938 47 1 0 -2.273625 6.494580 3.601254 48 1 0 -1.346447 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622067 4.241500 4.795982 0.000000 5 N 5.414151 3.858398 5.491493 2.827685 0.000000 6 N 5.917568 5.159564 6.045891 3.047684 1.349144 7 N 7.604057 5.269160 5.338185 4.416131 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351250 9 N 9.344872 12.619549 13.023935 8.918962 10.073598 10 C 7.198120 5.800824 5.913685 3.990299 2.080797 11 C 6.559110 3.966582 5.036751 3.752906 1.344753 12 C 4.052500 3.005826 5.794338 2.422952 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900303 2.441640 3.831593 15 C 3.744791 3.803041 5.648900 2.946742 5.025110 16 C 1.735309 4.200126 7.172806 2.922510 4.250361 17 C 1.714951 6.302189 9.520447 4.940417 5.874494 18 C 2.541750 6.310325 8.754660 4.026180 5.293008 19 C 8.184145 11.505254 12.134859 7.886119 9.076840 20 C 3.979980 7.583739 9.424505 4.683723 5.987619 21 C 4.700482 8.667659 10.763179 5.996317 6.959428 22 C 6.075093 9.888162 11.540058 6.874737 7.861839 23 C 6.759628 10.151786 11.112556 6.676678 7.915312 24 C 6.290320 9.249855 9.821584 5.529566 7.076165 25 C 4.973020 7.936082 8.907322 4.400380 6.065011 26 C 5.254784 2.375997 3.627857 2.357634 2.958369 27 C 6.423554 3.626454 2.351176 2.647217 3.572771 28 C 7.602479 4.082177 1.346350 4.033658 4.571967 29 C 7.848390 3.620348 2.355913 4.946493 5.046126 30 C 6.926494 2.346925 3.614112 4.796912 4.628846 31 C 5.593853 1.355670 4.073099 3.684500 3.622592 32 H 7.992781 6.875032 6.525158 4.707904 3.122795 33 H 6.729561 3.346558 4.852743 4.245493 2.133539 34 H 4.077373 4.769266 5.746958 0.978828 3.236098 35 H 2.858917 2.265076 6.244358 3.361191 4.105574 36 H 2.451071 7.214325 10.600179 6.001777 6.792885 37 H 4.426913 8.677561 11.295253 6.500020 7.202548 38 H 6.776695 10.749521 12.580618 7.893533 8.701426 39 H 7.115674 9.692855 9.658474 5.725140 7.416408 40 H 4.911197 7.321485 7.915223 3.567394 5.592513 41 H 6.561700 4.514862 2.593015 2.248477 3.694292 42 H 8.887210 4.508560 2.599714 5.991349 6.008813 43 H 7.368383 2.559783 4.514116 5.766954 5.365672 44 H 4.108973 2.313023 6.127857 3.364892 2.072418 45 H 3.472622 3.844572 6.735671 2.717859 2.046436 46 H 4.221852 4.646647 5.538268 2.603947 5.144011 47 H 3.518540 4.379376 6.626890 3.933199 5.938421 48 H 4.646039 3.475287 4.927543 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428072 6.389131 0.000000 9 N 9.080877 11.158367 7.616916 0.000000 10 C 1.321595 1.358164 5.708365 9.846236 0.000000 11 C 2.203407 1.322025 5.621227 11.238209 2.086595 12 C 2.430438 3.594993 3.343563 9.958879 3.466709 13 C 3.268519 4.342277 2.936265 9.932650 4.233656 14 C 4.599198 5.839064 2.466997 10.019265 5.690942 15 C 5.704370 6.833217 3.156387 10.327393 6.707125 16 C 4.710064 6.397472 1.304278 8.879969 5.967626 17 C 5.995474 8.000924 2.305009 7.760192 7.315944 18 C 5.206128 7.320024 1.376169 6.856137 6.510269 19 C 8.151364 10.288407 6.471241 1.163345 9.003649 20 C 5.573476 7.803263 2.454857 5.389480 6.795786 21 C 6.460431 8.717486 3.724408 4.831534 7.646236 22 C 7.173269 9.427681 4.867730 3.509034 8.248497 23 C 7.104928 9.308359 5.075075 2.592286 8.078867 24 C 6.306465 8.455351 4.238822 3.509326 7.274709 25 C 5.490355 7.664076 2.858258 4.832229 6.592928 26 C 3.957631 4.230532 4.394417 11.253336 4.541651 27 C 4.286495 4.257665 5.157166 11.402655 4.592815 28 C 5.350734 4.781407 6.512091 12.711646 5.403025 29 C 6.051390 5.254583 7.186047 13.809896 6.095243 30 C 5.823475 5.228204 6.663107 13.695450 6.055980 31 C 4.846488 4.735944 5.331369 12.482960 5.329597 32 H 2.100616 2.150656 6.333938 9.546160 1.081664 33 H 3.230938 2.150396 6.103617 12.181212 3.146720 34 H 3.242441 4.990807 1.872159 8.084273 4.356829 35 H 5.084435 6.085371 3.317765 10.924914 6.119029 36 H 6.859366 8.892608 3.348997 7.722077 8.169190 37 H 6.822572 9.040806 4.065993 5.637480 8.038257 38 H 7.993616 10.234021 5.828129 3.490047 9.040018 39 H 6.579112 8.605004 4.881074 3.490968 7.419563 40 H 5.108928 7.160932 2.511430 5.648299 6.178970 41 H 4.072632 4.328641 4.902458 10.587073 4.387722 42 H 6.988573 5.960171 8.262369 14.807789 6.902741 43 H 6.628577 5.918258 7.425753 14.614153 6.840119 44 H 3.262606 3.967648 4.052725 10.891571 4.125043 45 H 2.527137 4.201039 2.745384 9.134485 3.762450 46 H 5.590977 6.852753 2.959203 9.580338 6.575514 47 H 6.617592 7.836830 3.472904 10.541612 7.684862 48 H 6.029058 6.810068 4.157570 11.271064 6.880226 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953143 2.505739 1.501882 2.481033 17 C 7.162609 4.732619 4.781334 3.914692 4.691862 18 C 6.619169 4.331639 4.226598 3.661970 4.345316 19 C 10.280024 8.883218 8.850712 8.889017 9.228094 20 C 7.320524 5.299246 5.225586 4.916119 5.463737 21 C 8.294828 6.323222 6.462140 6.129666 6.763792 22 C 9.165997 7.399230 7.522835 7.323898 7.872014 23 C 9.168629 7.597672 7.555120 7.514637 7.902953 24 C 8.297152 6.772467 6.532917 6.569593 6.831164 25 C 7.330959 5.582338 5.284275 5.209799 5.523561 26 C 3.187111 2.502819 1.520209 2.534754 3.001413 27 C 3.557222 3.558730 2.529371 3.631772 3.688148 28 C 4.185275 4.691549 3.804255 4.784203 4.697726 29 C 4.494309 5.048775 4.347008 5.135728 5.138227 30 C 4.200974 4.366716 3.844401 4.425720 4.666320 31 C 3.552312 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157566 6.595695 7.552470 33 H 1.080664 2.847656 3.526296 4.801459 5.821269 34 H 4.363950 2.663327 1.921355 2.472349 3.049197 35 H 4.863314 2.745128 2.170150 1.093048 2.158217 36 H 8.080998 5.685928 5.840159 4.953272 5.697674 37 H 8.534422 6.468474 6.753685 6.299221 7.052524 38 H 9.997455 8.253907 8.482760 8.257868 8.857809 39 H 8.553768 7.242094 6.880417 7.045114 7.164646 40 H 6.797423 5.117049 4.578735 4.582205 4.736065 41 H 3.863146 3.802521 2.722929 3.875167 3.838194 42 H 5.318329 6.093919 5.431328 6.189491 6.109571 43 H 4.864524 5.049448 4.694522 5.099555 5.379721 44 H 2.728045 1.090511 2.193498 2.811295 4.225933 45 H 3.309930 1.091117 2.181710 2.753117 4.188105 46 H 5.988105 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481915 3.717170 1.402986 26 C 3.850545 6.217408 5.715645 10.202177 6.705160 27 C 4.868798 7.214355 6.516003 10.419261 7.308580 28 C 6.129117 8.515602 7.875303 11.751339 8.693168 29 C 6.577127 8.977050 8.524011 12.809453 9.495017 30 C 5.864772 8.201852 7.933825 12.641744 9.044876 31 C 4.513986 6.830120 6.574571 11.406489 7.713097 32 H 6.758214 7.926023 7.030317 8.799323 7.104446 33 H 5.676931 7.564189 7.156227 11.192512 8.008398 34 H 2.412850 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824479 2.746889 2.727967 4.584412 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026866 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236387 9.647090 6.839883 42 H 7.644923 10.048569 9.603979 13.824589 10.567638 43 H 6.510055 8.765635 8.639023 13.542157 9.826066 44 H 3.359462 5.080249 4.953294 9.799770 6.063464 45 H 2.558976 3.872419 3.486080 8.044666 4.415515 46 H 2.756285 4.797810 4.168874 8.518048 5.050300 47 H 2.702954 4.532693 4.421027 9.433054 5.596887 48 H 3.435156 5.726855 5.396926 10.189364 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968034 8.999719 8.949289 7.849506 6.649629 27 C 8.627088 9.520714 9.268769 8.057574 6.989296 28 C 10.013385 10.905024 10.627661 9.395685 8.354496 29 C 10.780253 11.773026 11.622377 10.444191 9.319613 30 C 10.267460 11.363588 11.376930 10.291421 9.073729 31 C 8.911881 10.034653 10.110801 9.076647 7.824022 32 H 7.864007 8.295894 8.019396 7.269308 6.781717 33 H 9.012494 9.970222 10.029822 9.139174 8.090591 34 H 5.029986 5.920669 5.768061 4.661262 3.470919 35 H 6.797940 8.064090 8.383667 7.524509 6.151331 36 H 2.940039 4.261529 5.278851 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174446 8.951744 8.568082 7.305824 6.341267 42 H 11.858823 12.839137 12.658989 11.460995 10.359968 43 H 11.003268 12.152275 12.248428 11.207977 9.956718 44 H 7.009042 8.164350 8.484998 7.726749 6.498026 45 H 5.334280 6.431833 6.740006 6.042420 4.861750 46 H 6.414795 7.393736 7.255770 6.089323 4.861995 47 H 6.811162 7.960485 8.092412 7.110144 5.798323 48 H 7.818128 8.910504 8.888991 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507786 5.412841 6.188446 6.973870 7.048295 33 H 3.029081 3.507944 3.875434 3.858528 3.417127 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009089 5.062271 4.101934 36 H 7.271824 8.290022 9.587002 10.019009 9.199509 37 H 8.272387 9.073483 10.446859 11.099641 10.461891 38 H 9.975337 10.539756 11.925051 12.764329 12.310595 39 H 8.075391 8.097067 9.379261 10.520254 10.510310 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739269 3.977381 4.907716 4.960105 4.030722 45 H 3.453170 4.465140 5.683975 6.108591 5.413742 46 H 3.330045 3.685516 4.786140 5.491308 5.257801 47 H 4.009231 4.748974 5.679653 6.002525 5.433623 48 H 2.665100 3.207611 3.966967 4.283598 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364411 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984716 4.935550 0.000000 35 H 2.822148 7.099983 4.714200 3.478507 0.000000 36 H 7.829291 8.731051 8.488440 5.171716 5.219331 37 H 9.082431 8.324445 9.186741 5.558877 6.815406 38 H 10.966873 9.044765 10.806487 6.942934 8.936760 39 H 9.374387 7.322413 9.420324 4.961573 8.060691 40 H 7.073831 6.434526 7.515130 2.703132 5.604241 41 H 3.371245 5.057983 4.092962 3.176183 4.531399 42 H 3.392061 7.731077 4.620590 6.934213 6.071463 43 H 2.137768 7.852793 3.940818 6.552824 4.572770 44 H 2.797187 5.163290 2.684551 3.641789 2.565132 45 H 4.096346 4.613389 3.793155 2.552762 3.055519 46 H 4.260150 7.309915 6.158295 2.615799 3.063792 47 H 4.433394 8.529695 6.745952 3.862675 2.517372 48 H 3.079700 7.765095 5.621462 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304184 4.963904 4.307857 0.000000 40 H 4.757332 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732152 9.991801 7.243497 5.377660 42 H 11.087141 12.184165 13.834922 11.494830 9.443024 43 H 9.714825 11.114491 13.068573 11.478645 9.188314 44 H 5.966177 7.011655 8.965326 8.253347 6.074635 45 H 4.771193 5.428199 7.243900 6.627310 4.575077 46 H 5.814044 6.860937 8.424836 6.308790 3.967863 47 H 5.432711 7.011891 8.900538 7.515445 5.117084 48 H 6.732089 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956711 4.509636 0.000000 45 H 4.539715 7.164216 6.067573 1.773178 0.000000 46 H 3.523859 6.455234 6.092837 4.758840 4.400456 47 H 4.916994 6.925783 6.014493 4.911583 4.844835 48 H 3.563056 5.188494 4.586297 4.420281 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717884423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173825293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000005 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3052 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000241 -0.000003011 -0.000001882 2 9 -0.000000531 -0.000001577 -0.000000898 3 9 0.000002098 0.000002641 0.000001310 4 8 0.000000618 0.000000755 0.000000384 5 7 -0.000002006 0.000000610 0.000000879 6 7 -0.000002302 0.000001467 0.000001290 7 7 -0.000002756 0.000002140 0.000001949 8 7 0.000000421 -0.000000892 -0.000000628 9 7 0.000000072 0.000001983 0.000001181 10 6 -0.000002738 0.000002323 0.000001919 11 6 -0.000002398 0.000001166 0.000001129 12 6 -0.000001385 -0.000000320 0.000000037 13 6 0.000000124 -0.000000179 -0.000000121 14 6 0.000000758 -0.000001287 -0.000000980 15 6 0.000002305 -0.000001158 -0.000001159 16 6 0.000000417 -0.000001628 -0.000001065 17 6 -0.000000341 -0.000002565 -0.000001545 18 6 0.000000015 -0.000001375 -0.000000952 19 6 0.000000328 0.000001252 0.000001069 20 6 0.000000029 -0.000000689 -0.000000443 21 6 -0.000000709 -0.000001064 -0.000000573 22 6 -0.000000809 -0.000000333 -0.000000086 23 6 0.000000010 0.000000729 0.000000344 24 6 0.000000803 0.000001099 0.000000410 25 6 0.000000736 0.000000422 0.000000107 26 6 0.000000477 0.000000194 0.000000040 27 6 0.000001163 0.000001262 0.000000609 28 6 0.000001510 0.000001591 0.000000699 29 6 0.000001099 0.000000880 0.000000369 30 6 0.000000442 -0.000000206 -0.000000209 31 6 0.000000222 -0.000000537 -0.000000409 32 1 -0.000003004 0.000003044 0.000002497 33 1 -0.000002311 0.000000705 0.000000841 34 1 0.000000549 0.000000459 0.000000180 35 1 0.000000355 -0.000001983 -0.000001323 36 1 -0.000000707 -0.000003149 -0.000001887 37 1 -0.000001298 -0.000001908 -0.000000972 38 1 -0.000001229 -0.000000712 -0.000000195 39 1 0.000001400 0.000001916 0.000000982 40 1 0.000001333 0.000000705 0.000000221 41 1 0.000001464 0.000001844 0.000000915 42 1 0.000001373 0.000001155 0.000000487 43 1 0.000000166 -0.000000807 -0.000000540 44 1 -0.000001830 -0.000001022 -0.000000313 45 1 -0.000001713 -0.000000637 -0.000000098 46 1 0.000002702 -0.000000425 -0.000000767 47 1 0.000002724 -0.000001923 -0.000001722 48 1 0.000002596 -0.000000953 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00216 0.00285 0.00318 0.00442 0.00756 Eigenvalues --- 0.00871 0.00964 0.01498 0.01596 0.01655 Eigenvalues --- 0.01809 0.01905 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02279 0.02292 0.02434 Eigenvalues --- 0.02491 0.02590 0.02935 0.03384 0.04683 Eigenvalues --- 0.04824 0.04890 0.05279 0.05499 0.05562 Eigenvalues --- 0.05636 0.06058 0.06384 0.06737 0.07295 Eigenvalues --- 0.07346 0.08485 0.08510 0.09370 0.12733 Eigenvalues --- 0.15199 0.15738 0.15779 0.15921 0.15985 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16023 0.16113 0.16155 0.16990 0.18546 Eigenvalues --- 0.19388 0.20628 0.21392 0.22016 0.22159 Eigenvalues --- 0.22637 0.22956 0.23430 0.23724 0.23980 Eigenvalues --- 0.24285 0.24728 0.24960 0.24988 0.25039 Eigenvalues --- 0.25213 0.25511 0.25834 0.26122 0.27271 Eigenvalues --- 0.27997 0.29629 0.29747 0.30199 0.30596 Eigenvalues --- 0.31960 0.33646 0.34397 0.34474 0.34593 Eigenvalues --- 0.34616 0.34821 0.34899 0.34991 0.35294 Eigenvalues --- 0.35363 0.35390 0.35411 0.35434 0.35454 Eigenvalues --- 0.35669 0.35917 0.36031 0.36635 0.37204 Eigenvalues --- 0.41255 0.41420 0.42261 0.42322 0.42721 Eigenvalues --- 0.43073 0.43835 0.45378 0.46241 0.46531 Eigenvalues --- 0.46848 0.46968 0.47175 0.47323 0.47752 Eigenvalues --- 0.48047 0.48333 0.49492 0.51858 0.52423 Eigenvalues --- 0.52913 0.54222 0.54770 0.56036 0.59514 Eigenvalues --- 0.64139 0.67671 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.15904614D-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= 2.16083372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -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 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.539987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995481 7.984122 6.706137 2 9 0 -2.014575 10.796685 2.824240 3 9 0 2.463393 9.476723 0.053991 4 8 0 1.049181 8.394203 4.507034 5 7 0 1.083144 11.159720 5.095716 6 7 0 2.108398 10.875170 5.925220 7 7 0 2.701538 12.489212 4.454504 8 7 0 -0.529409 7.361514 6.476528 9 7 0 3.815051 4.264663 11.912759 10 6 0 3.051161 11.699277 5.502538 11 6 0 1.454771 12.114414 4.224618 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084157 9.167639 4.204675 14 6 0 -1.387676 8.321927 4.372470 15 6 0 -1.376582 7.099666 3.447250 16 6 0 -1.519662 7.874146 5.799958 17 6 0 -2.201433 7.296639 8.061833 18 6 0 -0.888156 7.035744 7.764556 19 6 0 3.016175 4.736836 11.211174 20 6 0 0.111805 6.450763 8.664152 21 6 0 -0.089853 6.417440 10.052383 22 6 0 0.857290 5.853073 10.892009 23 6 0 2.034611 5.316333 10.349438 24 6 0 2.251973 5.351372 8.964670 25 6 0 1.295255 5.915044 8.134225 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323683 2.033164 28 6 0 1.350278 9.800749 0.738564 29 6 0 0.393804 10.599932 0.128332 30 6 0 -0.749700 10.926433 0.851599 31 6 0 -0.894282 10.448272 2.144982 32 1 0 4.024243 11.735283 5.973506 33 1 0 0.793907 12.501138 3.462030 34 1 0 0.850295 7.942220 5.352173 35 1 0 -2.242562 8.956611 4.125287 36 1 0 -2.739563 7.104293 8.979494 37 1 0 -0.985721 6.851952 10.484575 38 1 0 0.697493 5.832631 11.965092 39 1 0 3.164004 4.935071 8.549196 40 1 0 1.454709 5.937329 7.061547 41 1 0 1.972472 8.706359 2.480771 42 1 0 0.542964 10.955975 -0.885305 43 1 0 -1.530238 11.547969 0.425599 44 1 0 -0.974816 11.057161 4.873905 45 1 0 -0.276675 10.078847 6.177615 46 1 0 -0.498261 6.482904 3.650936 47 1 0 -2.273628 6.494583 3.601254 48 1 0 -1.346451 7.412670 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893037 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622068 4.241500 4.795982 0.000000 5 N 5.414154 3.858401 5.491499 2.827682 0.000000 6 N 5.917565 5.159568 6.045909 3.047686 1.349144 7 N 7.604059 5.269168 5.338194 4.416123 2.190412 8 N 2.553796 5.229276 7.394590 2.727141 4.351245 9 N 9.344872 12.619549 13.023937 8.918962 10.073588 10 C 7.198118 5.800830 5.913703 3.990296 2.080796 11 C 6.559115 3.966589 5.036751 3.752897 1.344753 12 C 4.052505 3.005825 5.794340 2.422951 1.442408 13 C 4.016694 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900302 2.441640 3.831593 15 C 3.744788 3.803042 5.648896 2.946743 5.025110 16 C 1.735309 4.200127 7.172804 2.922510 4.250359 17 C 1.714951 6.302191 9.520447 4.940418 5.874494 18 C 2.541750 6.310326 8.754660 4.026180 5.293005 19 C 8.184146 11.505254 12.134861 7.886120 9.076831 20 C 3.979980 7.583740 9.424505 4.683723 5.987613 21 C 4.700482 8.667663 10.763184 5.996322 6.959431 22 C 6.075092 9.888165 11.540063 6.874741 7.861840 23 C 6.759628 10.151786 11.112557 6.676678 7.915304 24 C 6.290320 9.249852 9.821580 5.529561 7.076148 25 C 4.973021 7.936078 8.907317 4.400374 6.064993 26 C 5.254785 2.375997 3.627857 2.357634 2.958373 27 C 6.423554 3.626454 2.351176 2.647218 3.572776 28 C 7.602479 4.082177 1.346350 4.033659 4.571973 29 C 7.848390 3.620348 2.355913 4.946493 5.046133 30 C 6.926495 2.346925 3.614112 4.796912 4.628852 31 C 5.593854 1.355670 4.073099 3.684500 3.622596 32 H 7.992777 6.875039 6.525182 4.707902 3.122795 33 H 6.729571 3.346566 4.852731 4.245481 2.133539 34 H 4.077373 4.769266 5.746958 0.978828 3.236093 35 H 2.858917 2.265077 6.244357 3.361191 4.105575 36 H 2.451071 7.214327 10.600179 6.001778 6.792886 37 H 4.426912 8.677568 11.295261 6.500028 7.202560 38 H 6.776694 10.749526 12.580626 7.893539 8.701432 39 H 7.115675 9.692849 9.658466 5.725132 7.416384 40 H 4.911199 7.321478 7.915213 3.567382 5.592487 41 H 6.561699 4.514862 2.593015 2.248477 3.694296 42 H 8.887210 4.508560 2.599714 5.991349 6.008821 43 H 7.368385 2.559783 4.514116 5.766954 5.365678 44 H 4.108982 2.313022 6.127857 3.364892 2.072418 45 H 3.472624 3.844569 6.735674 2.717859 2.046436 46 H 4.221849 4.646648 5.538264 2.603948 5.144010 47 H 3.518536 4.379377 6.626886 3.933199 5.938421 48 H 4.646036 3.475289 4.927538 3.337751 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428063 6.389123 0.000000 9 N 9.080864 11.158346 7.616917 0.000000 10 C 1.321595 1.358164 5.708355 9.846214 0.000000 11 C 2.203407 1.322025 5.621221 11.238195 2.086595 12 C 2.430437 3.594993 3.343562 9.958878 3.466709 13 C 3.268522 4.342276 2.936265 9.932651 4.233658 14 C 4.599197 5.839064 2.466997 10.019267 5.690942 15 C 5.704371 6.833215 3.156389 10.327397 6.707126 16 C 4.710059 6.397469 1.304278 8.879970 5.967621 17 C 5.995468 8.000923 2.305009 7.760192 7.315938 18 C 5.206119 7.320017 1.376169 6.856138 6.510259 19 C 8.151350 10.288388 6.471242 1.163345 9.003629 20 C 5.573465 7.803251 2.454857 5.389481 6.795772 21 C 6.460429 8.717484 3.724409 4.831534 7.646232 22 C 7.173265 9.427676 4.867731 3.509035 8.248489 23 C 7.104914 9.308342 5.075075 2.592286 8.078847 24 C 6.306443 8.455322 4.238822 3.509327 7.274679 25 C 5.490333 7.664050 2.858257 4.832230 6.592900 26 C 3.957640 4.230536 4.394417 11.253337 4.541659 27 C 4.286508 4.257669 5.157166 11.402656 4.592827 28 C 5.350750 4.781416 6.512090 12.711648 5.403041 29 C 6.051404 5.254595 7.186046 13.809897 6.095260 30 C 5.823485 5.228216 6.663107 13.695451 6.055994 31 C 4.846496 4.735952 5.331369 12.482960 5.329607 32 H 2.100616 2.150656 6.333927 9.546133 1.081663 33 H 3.230938 2.150396 6.103613 12.181200 3.146720 34 H 3.242438 4.990796 1.872158 8.084274 4.356822 35 H 5.084435 6.085374 3.317765 10.924915 6.119031 36 H 6.859360 8.892608 3.348997 7.722079 8.169185 37 H 6.822578 9.040815 4.065995 5.637480 8.038263 38 H 7.993617 10.234022 5.828130 3.490047 9.040016 39 H 6.579083 8.604965 4.881073 3.490969 7.419524 40 H 5.108897 7.160896 2.511428 5.648299 6.178933 41 H 4.072646 4.328641 4.902457 10.587075 4.387733 42 H 6.988588 5.960186 8.262368 14.807790 6.902759 43 H 6.628587 5.918272 7.425753 14.614154 6.840133 44 H 3.262605 3.967650 4.052727 10.891571 4.125043 45 H 2.527134 4.201039 2.745382 9.134485 3.762448 46 H 5.590978 6.852749 2.959205 9.580343 6.575513 47 H 6.617591 7.836829 3.472905 10.541616 7.684861 48 H 6.029063 6.810069 4.157572 11.271068 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953144 2.505739 1.501882 2.481033 17 C 7.162612 4.732622 4.781335 3.914692 4.691860 18 C 6.619166 4.331640 4.226599 3.661971 4.345316 19 C 10.280011 8.883217 8.850712 8.889019 9.228098 20 C 7.320517 5.299246 5.225587 4.916120 5.463738 21 C 8.294831 6.323229 6.462145 6.129667 6.763792 22 C 9.165997 7.399235 7.522839 7.323899 7.872014 23 C 9.168617 7.597671 7.555120 7.514638 7.902955 24 C 8.297131 6.772459 6.532913 6.569592 6.831169 25 C 7.330939 5.582330 5.284271 5.209799 5.523565 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558731 2.529371 3.631771 3.688145 28 C 4.185276 4.691551 3.804255 4.784202 4.697723 29 C 4.494314 5.048777 4.347008 5.135726 5.138224 30 C 4.200982 4.366716 3.844401 4.425720 4.666319 31 C 3.552317 3.092131 2.557080 3.118732 3.625146 32 H 3.131220 4.453971 5.157568 6.595694 7.552471 33 H 1.080664 2.847656 3.526292 4.801459 5.821266 34 H 4.363941 2.663326 1.921355 2.472349 3.049198 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081002 5.685932 5.840160 4.953271 5.697671 37 H 8.534435 6.468487 6.753693 6.299224 7.052523 38 H 9.997460 8.253916 8.482766 8.257870 8.857809 39 H 8.553738 7.242081 6.880410 7.045113 7.164652 40 H 6.797393 5.117033 4.578726 4.582204 4.736071 41 H 3.863141 3.802523 2.722929 3.875166 3.838191 42 H 5.318335 6.093920 5.431328 6.189490 6.109568 43 H 4.864533 5.049448 4.694522 5.099555 5.379720 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753114 4.188103 46 H 5.988101 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610172 5.692799 0.000000 20 C 3.590448 2.535619 1.466765 4.226137 0.000000 21 C 4.716934 3.032169 2.500748 3.716805 1.403197 22 C 5.971903 4.410166 3.771771 2.451252 2.424114 23 C 6.314509 5.205652 4.263866 1.428942 2.797195 24 C 5.532181 4.942875 3.760026 2.451212 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202178 6.705160 27 C 4.868797 7.214355 6.516003 10.419262 7.308580 28 C 6.129116 8.515603 7.875303 11.751340 8.693168 29 C 6.577127 8.977050 8.524011 12.809454 9.495017 30 C 5.864772 8.201853 7.933826 12.641745 9.044877 31 C 4.513987 6.830122 6.574572 11.406490 7.713097 32 H 6.758208 7.926014 7.030304 8.799297 7.104428 33 H 5.676932 7.564195 7.156227 11.192501 8.008394 34 H 2.412849 4.131837 3.108617 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611639 2.942251 37 H 4.824481 2.746886 2.727967 4.584412 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766928 4.026868 2.681371 4.593340 2.152986 41 H 4.889231 7.110348 6.236387 9.647091 6.839883 42 H 7.644923 10.048569 9.603979 13.824590 10.567638 43 H 6.510055 8.765636 8.639023 13.542158 9.826066 44 H 3.359466 5.080256 4.953298 9.799770 6.063466 45 H 2.558974 3.872421 3.486081 8.044666 4.415515 46 H 2.756285 4.797809 4.168875 8.518052 5.050302 47 H 2.702953 4.532689 4.421026 9.433058 5.596887 48 H 3.435156 5.726853 5.396926 10.189368 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410865 1.386606 0.000000 26 C 7.968039 8.999723 8.949289 7.849502 6.649625 27 C 8.627092 9.520719 9.268770 8.057571 6.989291 28 C 10.013390 10.905028 10.627661 9.395682 8.354492 29 C 10.780257 11.773030 11.622377 10.444187 9.319609 30 C 10.267465 11.363592 11.376930 10.291417 9.073726 31 C 8.911885 10.034657 10.110801 9.076644 7.824018 32 H 7.863999 8.295882 8.019372 7.269273 6.781686 33 H 9.012500 9.970224 10.029812 9.139155 8.090573 34 H 5.029991 5.920673 5.768062 4.661258 3.470914 35 H 6.797941 8.064091 8.383668 7.524509 6.151330 36 H 2.940037 4.261527 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144960 1.084694 41 H 8.174450 8.951748 8.568083 7.305820 6.341262 42 H 11.858827 12.839142 12.658990 11.460991 10.359964 43 H 11.003272 12.152279 12.248429 11.207974 9.956715 44 H 7.009051 8.164357 8.484999 7.726743 6.498020 45 H 5.334288 6.431839 6.740006 6.042413 4.861742 46 H 6.414796 7.393737 7.255774 6.089329 4.862000 47 H 6.811159 7.960483 8.092415 7.110150 5.798329 48 H 7.818128 8.910505 8.888994 7.764529 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507795 5.412857 6.188467 6.973891 7.048312 33 H 3.029075 3.507933 3.875425 3.858524 3.417129 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009088 5.062270 4.101934 36 H 7.271825 8.290022 9.587002 10.019009 9.199510 37 H 8.272395 9.073491 10.446867 11.099649 10.461899 38 H 9.975343 10.539763 11.925058 12.764335 12.310601 39 H 8.075385 8.097060 9.379253 10.520247 10.510304 40 H 5.840375 6.067550 7.410603 8.422283 8.265230 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739269 3.977380 4.907716 4.960104 4.030720 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330044 3.685512 4.786136 5.491305 5.257799 47 H 4.009231 4.748972 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364422 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984709 4.935540 0.000000 35 H 2.822148 7.099984 4.714204 3.478506 0.000000 36 H 7.829292 8.731042 8.488448 5.171717 5.219331 37 H 9.082439 8.324446 9.186757 5.558884 6.815408 38 H 10.966879 9.044759 10.806495 6.942939 8.936762 39 H 9.374381 7.322368 9.420296 4.961567 8.060689 40 H 7.073823 6.434486 7.515102 2.703121 5.604239 41 H 3.371245 5.057998 4.092949 3.176183 4.531398 42 H 3.392061 7.731100 4.620587 6.934213 6.071462 43 H 2.137768 7.852809 3.940824 6.552823 4.572771 44 H 2.797186 5.163289 2.684556 3.641789 2.565135 45 H 4.096345 4.613386 3.793157 2.552762 3.055516 46 H 4.260149 7.309914 6.158288 2.615800 3.063792 47 H 4.433394 8.529695 6.745951 3.862676 2.517372 48 H 3.079700 7.765100 5.621459 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962771 2.477763 0.000000 41 H 8.185553 8.732160 9.991808 7.243489 5.377649 42 H 11.087142 12.184173 13.834928 11.494823 9.443016 43 H 9.714826 11.114499 13.068579 11.478639 9.188307 44 H 5.966185 7.011671 8.965337 8.253337 6.074623 45 H 4.771196 5.428213 7.243910 6.627299 4.575062 46 H 5.814042 6.860936 8.424836 6.308797 3.967872 47 H 5.432707 7.011885 8.900535 7.515454 5.117094 48 H 6.732087 8.111673 9.907498 8.018167 5.634703 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956710 4.509635 0.000000 45 H 4.539718 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455231 6.092836 4.758842 4.400456 47 H 4.916991 6.925780 6.014493 4.911585 4.844833 48 H 3.563053 5.188491 4.586296 4.420282 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717462049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173403061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000007 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1394 610. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000177 -0.000003030 -0.000001901 2 9 -0.000000464 -0.000001601 -0.000000944 3 9 0.000002144 0.000002644 0.000001280 4 8 0.000000621 0.000000764 0.000000293 5 7 -0.000002013 0.000000883 0.000000662 6 7 -0.000002148 0.000001341 0.000001384 7 7 -0.000002984 0.000002169 0.000001806 8 7 0.000000431 -0.000000897 -0.000000627 9 7 0.000000170 0.000001926 0.000001265 10 6 -0.000002674 0.000002252 0.000002042 11 6 -0.000002402 0.000001154 0.000001182 12 6 -0.000001488 -0.000000446 0.000000019 13 6 0.000000199 -0.000000149 -0.000000144 14 6 0.000000748 -0.000001320 -0.000000931 15 6 0.000002305 -0.000001101 -0.000001108 16 6 0.000000291 -0.000001602 -0.000001177 17 6 -0.000000396 -0.000002523 -0.000001596 18 6 0.000000040 -0.000001429 -0.000000811 19 6 -0.000000146 0.000001534 0.000000642 20 6 0.000000029 -0.000000687 -0.000000408 21 6 -0.000000673 -0.000001064 -0.000000585 22 6 -0.000000469 -0.000000484 -0.000000191 23 6 0.000000090 0.000000666 0.000000514 24 6 0.000000779 0.000001064 0.000000704 25 6 0.000000781 0.000000372 0.000000151 26 6 0.000000527 0.000000191 0.000000024 27 6 0.000001212 0.000001278 0.000000552 28 6 0.000001398 0.000001583 0.000000845 29 6 0.000001169 0.000000869 0.000000323 30 6 0.000000482 -0.000000210 -0.000000242 31 6 0.000000071 -0.000000526 -0.000000289 32 1 -0.000002982 0.000003057 0.000002490 33 1 -0.000002244 0.000000671 0.000000933 34 1 0.000000561 0.000000423 0.000000238 35 1 0.000000347 -0.000001971 -0.000001333 36 1 -0.000000678 -0.000003160 -0.000001868 37 1 -0.000001307 -0.000001871 -0.000000971 38 1 -0.000001238 -0.000000677 -0.000000253 39 1 0.000001337 0.000001922 0.000000976 40 1 0.000001317 0.000000697 0.000000179 41 1 0.000001443 0.000001860 0.000000910 42 1 0.000001363 0.000001160 0.000000494 43 1 0.000000144 -0.000000799 -0.000000545 44 1 -0.000001834 -0.000001013 -0.000000350 45 1 -0.000001713 -0.000000606 -0.000000053 46 1 0.000002711 -0.000000430 -0.000000768 47 1 0.000002722 -0.000001935 -0.000001730 48 1 0.000002599 -0.000000952 -0.000001084 ------------------------------------------------------------------- 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 0.000000296 RMS 0.000000040 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 DE= 1.82D-11 DEPred=-1.54D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00299 0.00327 0.00459 0.00699 Eigenvalues --- 0.00876 0.00968 0.01501 0.01596 0.01655 Eigenvalues --- 0.01809 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02282 0.02291 0.02432 Eigenvalues --- 0.02491 0.02600 0.02937 0.03384 0.04686 Eigenvalues --- 0.04826 0.04900 0.05280 0.05488 0.05558 Eigenvalues --- 0.05636 0.06054 0.06399 0.06726 0.07266 Eigenvalues --- 0.07334 0.08490 0.08499 0.09362 0.12726 Eigenvalues --- 0.15105 0.15712 0.15775 0.15911 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16022 0.16109 0.16149 0.16983 0.18543 Eigenvalues --- 0.19314 0.20628 0.21354 0.22013 0.22148 Eigenvalues --- 0.22648 0.22954 0.23415 0.23731 0.23977 Eigenvalues --- 0.24283 0.24730 0.24958 0.24986 0.25040 Eigenvalues --- 0.25205 0.25518 0.25835 0.26108 0.27283 Eigenvalues --- 0.28004 0.29622 0.29742 0.30205 0.30603 Eigenvalues --- 0.31903 0.33651 0.34391 0.34473 0.34588 Eigenvalues --- 0.34612 0.34824 0.34894 0.34991 0.35294 Eigenvalues --- 0.35362 0.35390 0.35422 0.35433 0.35453 Eigenvalues --- 0.35669 0.35917 0.36023 0.36648 0.37211 Eigenvalues --- 0.40928 0.41423 0.42292 0.42305 0.42883 Eigenvalues --- 0.42966 0.43789 0.45378 0.46358 0.46551 Eigenvalues --- 0.46844 0.47038 0.47176 0.47314 0.47756 Eigenvalues --- 0.48049 0.48318 0.49532 0.51679 0.52335 Eigenvalues --- 0.52867 0.54226 0.54795 0.56026 0.59485 Eigenvalues --- 0.63922 0.67598 1.25845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.25348263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40081404D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.778805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706139 2 9 0 -2.014575 10.796676 2.824239 3 9 0 2.463409 9.476738 0.054002 4 8 0 1.049184 8.394200 4.507038 5 7 0 1.083136 11.159727 5.095711 6 7 0 2.108404 10.875177 5.925197 7 7 0 2.701508 12.489242 4.454491 8 7 0 -0.529408 7.361507 6.476528 9 7 0 3.815041 4.264642 11.912756 10 6 0 3.051153 11.699298 5.502512 11 6 0 1.454741 12.114436 4.224619 12 6 0 -0.144501 10.404037 5.144508 13 6 0 -0.084154 9.167635 4.204677 14 6 0 -1.387672 8.321921 4.372470 15 6 0 -1.376573 7.099659 3.447252 16 6 0 -1.519660 7.874143 5.799958 17 6 0 -2.201429 7.296648 8.061837 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016167 4.736818 11.211173 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089840 6.417464 10.052387 22 6 0 0.857301 5.853093 10.892012 23 6 0 2.034606 5.316321 10.349437 24 6 0 2.251954 5.351331 8.964667 25 6 0 1.295238 5.915009 8.134223 26 6 0 0.062674 9.644584 2.768712 27 6 0 1.203451 9.323688 2.033171 28 6 0 1.350290 9.800757 0.738572 29 6 0 0.393814 10.599937 0.128339 30 6 0 -0.749694 10.926431 0.851602 31 6 0 -0.894278 10.448268 2.144984 32 1 0 4.024241 11.735309 5.973466 33 1 0 0.793864 12.501161 3.462045 34 1 0 0.850298 7.942215 5.352175 35 1 0 -2.242559 8.956604 4.125284 36 1 0 -2.739558 7.104307 8.979500 37 1 0 -0.985694 6.852003 10.484581 38 1 0 0.697516 5.832672 11.965097 39 1 0 3.163972 4.935005 8.549190 40 1 0 1.454680 5.937273 7.061542 41 1 0 1.972482 8.706367 2.480779 42 1 0 0.542977 10.955983 -0.885298 43 1 0 -1.530233 11.547965 0.425600 44 1 0 -0.974823 11.057150 4.873909 45 1 0 -0.276669 10.078843 6.177619 46 1 0 -0.498252 6.482899 3.650941 47 1 0 -2.273619 6.494575 3.601253 48 1 0 -1.346439 7.412663 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414146 3.858394 5.491487 2.827689 0.000000 6 N 5.917569 5.159560 6.045874 3.047683 1.349144 7 N 7.604051 5.269150 5.338181 4.416141 2.190411 8 N 2.553796 5.229275 7.394592 2.727142 4.351256 9 N 9.344871 12.619550 13.023936 8.918962 10.073610 10 C 7.198119 5.800816 5.913669 3.990303 2.080796 11 C 6.559101 3.966574 5.036755 3.752917 1.344753 12 C 4.052494 3.005826 5.794336 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744795 3.803041 5.648903 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302185 9.520448 4.940416 5.874491 18 C 2.541750 6.310323 8.754661 4.026179 5.293010 19 C 8.184144 11.505255 12.134860 7.886120 9.076851 20 C 3.979980 7.583738 9.424505 4.683723 5.987624 21 C 4.700483 8.667653 10.763175 5.996312 6.959423 22 C 6.075093 9.888157 11.540054 6.874733 7.861837 23 C 6.759627 10.151786 11.112557 6.676678 7.915322 24 C 6.290319 9.249859 9.821590 5.529572 7.076186 25 C 4.973019 7.936086 8.907328 4.400387 6.065031 26 C 5.254782 2.375997 3.627857 2.357634 2.958366 27 C 6.423554 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033658 4.571961 29 C 7.848389 3.620348 2.355913 4.946493 5.046119 30 C 6.926491 2.346925 3.614112 4.796912 4.628840 31 C 5.593850 1.355670 4.073099 3.684500 3.622586 32 H 7.992784 6.875025 6.525136 4.707906 3.122795 33 H 6.729548 3.346549 4.852759 4.245506 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236104 35 H 2.858917 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214321 10.600179 6.001775 6.792881 37 H 4.426913 8.677551 11.295243 6.500010 7.202532 38 H 6.776695 10.749514 12.580611 7.893525 8.701418 39 H 7.115673 9.692863 9.658485 5.725151 7.416438 40 H 4.911195 7.321493 7.915236 3.567409 5.592545 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887209 4.508560 2.599714 5.991349 6.008806 43 H 7.368380 2.559783 4.514116 5.766954 5.365665 44 H 4.108961 2.313024 6.127858 3.364892 2.072417 45 H 3.472617 3.844575 6.735669 2.717858 2.046437 46 H 4.221855 4.646648 5.538274 2.603946 5.144013 47 H 3.518547 4.379375 6.626893 3.933198 5.938422 48 H 4.646043 3.475288 4.927545 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428081 6.389141 0.000000 9 N 9.080895 11.158393 7.616915 0.000000 10 C 1.321595 1.358164 5.708376 9.846262 0.000000 11 C 2.203407 1.322025 5.621234 11.238227 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268517 4.342280 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704368 6.833219 3.156385 10.327388 6.707126 16 C 4.710068 6.397475 1.304278 8.879968 5.967631 17 C 5.995479 8.000923 2.305009 7.760191 7.315948 18 C 5.206136 7.320031 1.376169 6.856137 6.510279 19 C 8.151381 10.288432 6.471240 1.163345 9.003675 20 C 5.573488 7.803275 2.454857 5.389480 6.795801 21 C 6.460432 8.717485 3.724406 4.831534 7.646239 22 C 7.173273 9.427686 4.867729 3.509034 8.248504 23 C 7.104944 9.308381 5.075074 2.592286 8.078890 24 C 6.306493 8.455386 4.238823 3.509326 7.274746 25 C 5.490383 7.664109 2.858259 4.832229 6.592962 26 C 3.957622 4.230530 4.394417 11.253337 4.541643 27 C 4.286482 4.257664 5.157167 11.402655 4.592804 28 C 5.350719 4.781401 6.512092 12.711647 5.403010 29 C 6.051376 5.254572 7.186047 13.809897 6.095226 30 C 5.823463 5.228192 6.663107 13.695451 6.055966 31 C 4.846480 4.735935 5.331369 12.482960 5.329587 32 H 2.100616 2.150656 6.333951 9.546193 1.081664 33 H 3.230938 2.150396 6.103622 12.181227 3.146720 34 H 3.242446 4.990819 1.872159 8.084273 4.356839 35 H 5.084436 6.085369 3.317765 10.924914 6.119029 36 H 6.859370 8.892605 3.348997 7.722076 8.169193 37 H 6.822562 9.040792 4.065991 5.637480 8.038248 38 H 7.993613 10.234017 5.828127 3.490047 9.040018 39 H 6.579149 8.605052 4.881075 3.490968 7.419612 40 H 5.108966 7.160977 2.511432 5.648299 6.179016 41 H 4.072619 4.328645 4.902460 10.587074 4.387714 42 H 6.988558 5.960159 8.262369 14.807790 6.902723 43 H 6.628566 5.918243 7.425753 14.614154 6.840105 44 H 3.262608 3.967645 4.052722 10.891572 4.125042 45 H 2.527141 4.201039 2.745385 9.134486 3.762452 46 H 5.590975 6.852760 2.959200 9.580332 6.575516 47 H 6.617592 7.836833 3.472902 10.541607 7.684864 48 H 6.029054 6.810068 4.157568 11.271059 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732613 4.781331 3.914692 4.691864 18 C 6.619171 4.331636 4.226597 3.661970 4.345315 19 C 10.280040 8.883220 8.850712 8.889016 9.228090 20 C 7.320532 5.299246 5.225586 4.916119 5.463735 21 C 8.294823 6.323213 6.462134 6.129663 6.763792 22 C 9.165997 7.399224 7.522831 7.323896 7.872013 23 C 9.168643 7.597674 7.555120 7.514636 7.902949 24 C 8.297179 6.772477 6.532923 6.569593 6.831158 25 C 7.330985 5.582348 5.284281 5.209800 5.523556 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557226 3.558728 2.529371 3.631773 3.688151 28 C 4.185276 4.691548 3.804255 4.784204 4.697729 29 C 4.494306 5.048774 4.347008 5.135728 5.138229 30 C 4.200968 4.366715 3.844401 4.425720 4.666322 31 C 3.552307 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157565 6.595696 7.552470 33 H 1.080664 2.847655 3.526303 4.801460 5.821274 34 H 4.363962 2.663329 1.921355 2.472349 3.049194 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534404 6.468457 6.753675 6.299218 7.052526 38 H 9.997447 8.253896 8.482753 8.257866 8.857809 39 H 8.553807 7.242110 6.880426 7.045115 7.164639 40 H 6.797460 5.117067 4.578747 4.582207 4.736056 41 H 3.863155 3.802519 2.722929 3.875168 3.838196 42 H 5.318324 6.093918 5.431328 6.189492 6.109574 43 H 4.864514 5.049447 4.694522 5.099555 5.379722 44 H 2.728042 1.090511 2.193497 2.811292 4.225931 45 H 3.309929 1.091117 2.181711 2.753119 4.188106 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705160 27 C 4.868799 7.214355 6.516003 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809454 9.495017 30 C 5.864771 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758221 7.926031 7.030330 8.799355 7.104465 33 H 5.676930 7.564180 7.156226 11.192525 8.008402 34 H 2.412850 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647090 6.839883 42 H 7.644924 10.048568 9.603979 13.824590 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359457 5.080238 4.953288 9.799770 6.063460 45 H 2.558976 3.872414 3.486078 8.044667 4.415514 46 H 2.756285 4.797812 4.168873 8.518042 5.050297 47 H 2.702955 4.532697 4.421028 9.433050 5.596886 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849511 6.649635 27 C 8.627083 9.520710 9.268770 8.057581 6.989302 28 C 10.013380 10.905019 10.627661 9.395692 8.354503 29 C 10.780247 11.773021 11.622377 10.444197 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864014 8.295907 8.019425 7.269350 6.781756 33 H 9.012486 9.970219 10.029833 9.139198 8.090613 34 H 5.029981 5.920666 5.768062 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524511 6.151333 36 H 2.940041 4.261529 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174441 8.951740 8.568083 7.305831 6.341274 42 H 11.858818 12.839133 12.658990 11.461000 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009031 8.164341 8.484998 7.726756 6.498033 45 H 5.334269 6.431825 6.740006 6.042429 4.861760 46 H 6.414794 7.393733 7.255765 6.089315 4.861987 47 H 6.811165 7.960486 8.092409 7.110136 5.798315 48 H 7.818127 8.910502 8.888986 7.764519 6.488352 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507776 5.412827 6.188427 6.973850 7.048279 33 H 3.029089 3.507959 3.875447 3.858535 3.417127 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539749 11.925044 12.764321 12.310588 39 H 8.075401 8.097078 9.379271 10.520264 10.510320 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685520 4.786145 5.491312 5.257804 47 H 4.009232 4.748976 5.679656 6.002527 5.433624 48 H 2.665100 3.207613 3.966970 4.283601 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364400 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984725 4.935562 0.000000 35 H 2.822147 7.099983 4.714195 3.478507 0.000000 36 H 7.829288 8.731059 8.488428 5.171715 5.219332 37 H 9.082421 8.324439 9.186720 5.558869 6.815403 38 H 10.966866 9.044770 10.806476 6.942928 8.936759 39 H 9.374396 7.322468 9.420359 4.961582 8.060693 40 H 7.073841 6.434576 7.515163 2.703147 5.604243 41 H 3.371245 5.057971 4.092980 3.176183 4.531400 42 H 3.392061 7.731054 4.620596 6.934213 6.071463 43 H 2.137768 7.852777 3.940813 6.552824 4.572769 44 H 2.797188 5.163290 2.684545 3.641789 2.565130 45 H 4.096347 4.613392 3.793152 2.552762 3.055523 46 H 4.260152 7.309916 6.158305 2.615795 3.063792 47 H 4.433394 8.529697 6.745954 3.862673 2.517371 48 H 3.079701 7.765090 5.621468 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991794 7.243509 5.377674 42 H 11.087140 12.184155 13.834914 11.494840 9.443035 43 H 9.714822 11.114480 13.068566 11.478654 9.188323 44 H 5.966166 7.011635 8.965313 8.253361 6.074649 45 H 4.771187 5.428180 7.243888 6.627325 4.575095 46 H 5.814047 6.860938 8.424835 6.308780 3.967852 47 H 5.432717 7.011898 8.900542 7.515433 5.117070 48 H 6.732092 8.111673 9.907496 8.018155 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956712 4.509638 0.000000 45 H 4.539713 7.164216 6.067574 1.773178 0.000000 46 H 3.523864 6.455238 6.092840 4.758838 4.400456 47 H 4.916997 6.925786 6.014494 4.911580 4.844837 48 H 3.563057 5.188497 4.586299 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717583654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173524435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000297 -0.000002990 -0.000001872 2 9 -0.000000506 -0.000001575 -0.000000921 3 9 0.000002126 0.000002628 0.000001292 4 8 0.000000647 0.000000732 0.000000441 5 7 -0.000001998 0.000000592 0.000000974 6 7 -0.000002396 0.000001539 0.000001209 7 7 -0.000002646 0.000002256 0.000001885 8 7 0.000000364 -0.000000858 -0.000000685 9 7 0.000000135 0.000001944 0.000001237 10 6 -0.000002750 0.000002239 0.000001979 11 6 -0.000002471 0.000000995 0.000001173 12 6 -0.000001332 -0.000000261 0.000000032 13 6 0.000000005 -0.000000147 -0.000000141 14 6 0.000000799 -0.000001228 -0.000000992 15 6 0.000002274 -0.000001181 -0.000001177 16 6 0.000000526 -0.000001716 -0.000001013 17 6 -0.000000329 -0.000002590 -0.000001527 18 6 0.000000053 -0.000001368 -0.000000969 19 6 0.000000058 0.000001418 0.000000839 20 6 0.000000013 -0.000000673 -0.000000515 21 6 -0.000000695 -0.000001102 -0.000000495 22 6 -0.000000734 -0.000000376 -0.000000127 23 6 0.000000177 0.000000636 0.000000422 24 6 0.000000788 0.000001098 0.000000570 25 6 0.000000767 0.000000432 0.000000110 26 6 0.000000519 0.000000158 0.000000009 27 6 0.000001118 0.000001255 0.000000663 28 6 0.000001487 0.000001608 0.000000696 29 6 0.000001116 0.000000873 0.000000352 30 6 0.000000413 -0.000000208 -0.000000165 31 6 0.000000215 -0.000000535 -0.000000402 32 1 -0.000002990 0.000003059 0.000002495 33 1 -0.000002309 0.000000738 0.000000810 34 1 0.000000557 0.000000487 0.000000142 35 1 0.000000362 -0.000001983 -0.000001320 36 1 -0.000000743 -0.000003138 -0.000001885 37 1 -0.000001307 -0.000001919 -0.000000966 38 1 -0.000001250 -0.000000708 -0.000000220 39 1 0.000001376 0.000001944 0.000000967 40 1 0.000001340 0.000000708 0.000000226 41 1 0.000001467 0.000001845 0.000000910 42 1 0.000001373 0.000001156 0.000000480 43 1 0.000000168 -0.000000805 -0.000000543 44 1 -0.000001831 -0.000001025 -0.000000281 45 1 -0.000001693 -0.000000658 -0.000000143 46 1 0.000002708 -0.000000421 -0.000000761 47 1 0.000002729 -0.000001919 -0.000001719 48 1 0.000002596 -0.000000956 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000035 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 71 DE= -1.14D-11 DEPred=-8.78D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00213 0.00283 0.00321 0.00440 0.00788 Eigenvalues --- 0.00869 0.00965 0.01493 0.01597 0.01655 Eigenvalues --- 0.01810 0.01905 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02217 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02279 0.02293 0.02435 Eigenvalues --- 0.02490 0.02584 0.02935 0.03386 0.04683 Eigenvalues --- 0.04823 0.04893 0.05283 0.05504 0.05564 Eigenvalues --- 0.05636 0.06063 0.06372 0.06744 0.07308 Eigenvalues --- 0.07362 0.08479 0.08516 0.09365 0.12752 Eigenvalues --- 0.15258 0.15744 0.15784 0.15922 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16020 Eigenvalues --- 0.16024 0.16105 0.16159 0.17034 0.18549 Eigenvalues --- 0.19393 0.20604 0.21382 0.22016 0.22119 Eigenvalues --- 0.22613 0.22957 0.23435 0.23724 0.23985 Eigenvalues --- 0.24289 0.24729 0.24955 0.24990 0.25041 Eigenvalues --- 0.25206 0.25521 0.25833 0.26110 0.27332 Eigenvalues --- 0.28051 0.29627 0.29746 0.30202 0.30621 Eigenvalues --- 0.31931 0.33650 0.34394 0.34473 0.34595 Eigenvalues --- 0.34609 0.34827 0.34902 0.34994 0.35296 Eigenvalues --- 0.35363 0.35390 0.35422 0.35432 0.35455 Eigenvalues --- 0.35669 0.35917 0.36034 0.36646 0.37221 Eigenvalues --- 0.40934 0.41418 0.42291 0.42383 0.42781 Eigenvalues --- 0.42975 0.43832 0.45379 0.46342 0.46606 Eigenvalues --- 0.46850 0.47048 0.47181 0.47372 0.47762 Eigenvalues --- 0.48069 0.48342 0.49520 0.51792 0.52295 Eigenvalues --- 0.52971 0.54197 0.54723 0.56051 0.59520 Eigenvalues --- 0.64202 0.67688 1.25832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.77818819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12739365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82700 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00002 -0.00002 -1.55482 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58890 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53999 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47927 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66019 D19 -2.70907 -0.00000 0.00000 -0.00003 -0.00003 -2.70910 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.476481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995483 7.984118 6.706135 2 9 0 -2.014575 10.796692 2.824243 3 9 0 2.463383 9.476715 0.053983 4 8 0 1.049180 8.394205 4.507033 5 7 0 1.083149 11.159717 5.095718 6 7 0 2.108396 10.875169 5.925230 7 7 0 2.701552 12.489200 4.454508 8 7 0 -0.529408 7.361517 6.476528 9 7 0 3.815052 4.264672 11.912761 10 6 0 3.051164 11.699270 5.502550 11 6 0 1.454784 12.114405 4.224616 12 6 0 -0.144498 10.404043 5.144506 13 6 0 -0.084158 9.167641 4.204674 14 6 0 -1.387677 8.321930 4.372470 15 6 0 -1.376584 7.099668 3.447250 16 6 0 -1.519662 7.874148 5.799958 17 6 0 -2.201434 7.296634 8.061831 18 6 0 -0.888156 7.035744 7.764555 19 6 0 3.016176 4.736843 11.211176 20 6 0 0.111805 6.450764 8.664152 21 6 0 -0.089859 6.417429 10.052381 22 6 0 0.857284 5.853064 10.892008 23 6 0 2.034613 5.316338 10.349439 24 6 0 2.251982 5.351389 8.964672 25 6 0 1.295263 5.915059 8.134227 26 6 0 0.062667 9.644587 2.768707 27 6 0 1.203437 9.323681 2.033160 28 6 0 1.350271 9.800745 0.738559 29 6 0 0.393797 10.599929 0.128329 30 6 0 -0.749704 10.926434 0.851598 31 6 0 -0.894283 10.448275 2.144982 32 1 0 4.024243 11.735276 5.973524 33 1 0 0.793927 12.501125 3.462021 34 1 0 0.850294 7.942222 5.352171 35 1 0 -2.242563 8.956614 4.125288 36 1 0 -2.739565 7.104285 8.979490 37 1 0 -0.985733 6.851930 10.484573 38 1 0 0.697482 5.832612 11.965089 39 1 0 3.164018 4.935099 8.549200 40 1 0 1.454722 5.937352 7.061549 41 1 0 1.972466 8.706355 2.480766 42 1 0 0.542956 10.955971 -0.885310 43 1 0 -1.530242 11.547972 0.425600 44 1 0 -0.974812 11.057165 4.873906 45 1 0 -0.276674 10.078847 6.177615 46 1 0 -0.498263 6.482907 3.650934 47 1 0 -2.273631 6.494586 3.601255 48 1 0 -1.346455 7.412673 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893039 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622069 4.241499 4.795983 0.000000 5 N 5.414158 3.858404 5.491506 2.827677 0.000000 6 N 5.917564 5.159570 6.045927 3.047688 1.349144 7 N 7.604064 5.269174 5.338203 4.416115 2.190412 8 N 2.553796 5.229276 7.394589 2.727141 4.351241 9 N 9.344872 12.619548 13.023941 8.918964 10.073580 10 C 7.198118 5.800835 5.913723 3.990294 2.080796 11 C 6.559122 3.966593 5.036751 3.752887 1.344753 12 C 4.052509 3.005824 5.794343 2.422950 1.442408 13 C 4.016696 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985709 5.900299 2.441639 3.831593 15 C 3.744785 3.803045 5.648890 2.946744 5.025110 16 C 1.735309 4.200128 7.172802 2.922510 4.250358 17 C 1.714952 6.302193 9.520446 4.940419 5.874497 18 C 2.541750 6.310327 8.754660 4.026181 5.293003 19 C 8.184145 11.505254 12.134864 7.886121 9.076823 20 C 3.979980 7.583740 9.424506 4.683724 5.987609 21 C 4.700482 8.667667 10.763189 5.996328 6.959436 22 C 6.075092 9.888168 11.540069 6.874746 7.861842 23 C 6.759628 10.151786 11.112560 6.676679 7.915297 24 C 6.290321 9.249849 9.821578 5.529558 7.076133 25 C 4.973022 7.936075 8.907314 4.400370 6.064978 26 C 5.254785 2.375997 3.627857 2.357634 2.958375 27 C 6.423554 3.626454 2.351176 2.647218 3.572780 28 C 7.602478 4.082178 1.346350 4.033659 4.571979 29 C 7.848389 3.620348 2.355913 4.946493 5.046139 30 C 6.926495 2.346925 3.614113 4.796913 4.628858 31 C 5.593856 1.355670 4.073099 3.684500 3.622600 32 H 7.992775 6.875044 6.525209 4.707903 3.122795 33 H 6.729580 3.346571 4.852717 4.245467 2.133539 34 H 4.077373 4.769265 5.746958 0.978827 3.236087 35 H 2.858917 2.265079 6.244354 3.361191 4.105576 36 H 2.451070 7.214329 10.600178 6.001780 6.792890 37 H 4.426911 8.677575 11.295269 6.500036 7.202573 38 H 6.776693 10.749531 12.580634 7.893546 8.701439 39 H 7.115676 9.692843 9.658461 5.725126 7.416361 40 H 4.911200 7.321473 7.915205 3.567372 5.592463 41 H 6.561698 4.514862 2.593015 2.248478 3.694299 42 H 8.887209 4.508560 2.599714 5.991349 6.008828 43 H 7.368386 2.559783 4.514116 5.766954 5.365683 44 H 4.108989 2.313022 6.127860 3.364892 2.072419 45 H 3.472628 3.844568 6.735677 2.717858 2.046435 46 H 4.221847 4.646650 5.538258 2.603948 5.144008 47 H 3.518530 4.379380 6.626879 3.933199 5.938420 48 H 4.646033 3.475291 4.927532 3.337752 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428057 6.389115 0.000000 9 N 9.080852 11.158328 7.616917 0.000000 10 C 1.321595 1.358164 5.708347 9.846197 0.000000 11 C 2.203407 1.322025 5.621216 11.238183 2.086595 12 C 2.430436 3.594993 3.343561 9.958875 3.466708 13 C 3.268525 4.342274 2.936265 9.932651 4.233659 14 C 4.599198 5.839063 2.466998 10.019268 5.690942 15 C 5.704374 6.833214 3.156390 10.327400 6.707127 16 C 4.710056 6.397467 1.304278 8.879970 5.967618 17 C 5.995465 8.000924 2.305009 7.760192 7.315935 18 C 5.206113 7.320013 1.376169 6.856138 6.510252 19 C 8.151339 10.288371 6.471242 1.163345 9.003612 20 C 5.573457 7.803243 2.454857 5.389481 6.795762 21 C 6.460429 8.717486 3.724410 4.831533 7.646231 22 C 7.173263 9.427674 4.867732 3.509034 8.248485 23 C 7.104904 9.308327 5.075076 2.592286 8.078832 24 C 6.306423 8.455297 4.238821 3.509326 7.274654 25 C 5.490313 7.664027 2.858256 4.832229 6.592876 26 C 3.957648 4.230539 4.394417 11.253338 4.541667 27 C 4.286522 4.257673 5.157165 11.402659 4.592840 28 C 5.350767 4.781425 6.512090 12.711650 5.403059 29 C 6.051419 5.254607 7.186046 13.809900 6.095277 30 C 5.823496 5.228228 6.663107 13.695452 6.056007 31 C 4.846504 4.735959 5.331369 12.482961 5.329616 32 H 2.100616 2.150657 6.333918 9.546110 1.081664 33 H 3.230938 2.150396 6.103608 12.181189 3.146720 34 H 3.242436 4.990787 1.872158 8.084276 4.356816 35 H 5.084436 6.085377 3.317765 10.924915 6.119032 36 H 6.859358 8.892610 3.348998 7.722079 8.169183 37 H 6.822586 9.040827 4.065997 5.637479 8.038271 38 H 7.993620 10.234026 5.828131 3.490046 9.040018 39 H 6.579056 8.604929 4.881072 3.490969 7.419489 40 H 5.108869 7.160863 2.511427 5.648299 6.178900 41 H 4.072661 4.328642 4.902456 10.587078 4.387745 42 H 6.988604 5.960200 8.262368 14.807793 6.902778 43 H 6.628596 5.918284 7.425753 14.614155 6.840146 44 H 3.262603 3.967652 4.052727 10.891568 4.125042 45 H 2.527130 4.201038 2.745379 9.134482 3.762445 46 H 5.590980 6.852744 2.959207 9.580347 6.575512 47 H 6.617592 7.836828 3.472906 10.541619 7.684862 48 H 6.029068 6.810070 4.157573 11.271071 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324478 1.554225 0.000000 14 C 4.741763 2.544942 1.562864 0.000000 15 C 5.811069 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953144 2.505739 1.501882 2.481033 17 C 7.162616 4.732627 4.781337 3.914692 4.691858 18 C 6.619164 4.331641 4.226600 3.661971 4.345316 19 C 10.279999 8.883214 8.850712 8.889019 9.228100 20 C 7.320512 5.299246 5.225588 4.916120 5.463739 21 C 8.294836 6.323236 6.462150 6.129669 6.763791 22 C 9.165998 7.399240 7.522844 7.323901 7.872015 23 C 9.168607 7.597670 7.555121 7.514639 7.902958 24 C 8.297111 6.772452 6.532910 6.569593 6.831173 25 C 7.330920 5.582322 5.284267 5.209799 5.523570 26 C 3.187109 2.502821 1.520209 2.534753 3.001412 27 C 3.557217 3.558733 2.529371 3.631769 3.688142 28 C 4.185276 4.691554 3.804255 4.784200 4.697719 29 C 4.494318 5.048779 4.347008 5.135725 5.138221 30 C 4.200987 4.366718 3.844401 4.425719 4.666318 31 C 3.552320 3.092132 2.557080 3.118732 3.625146 32 H 3.131220 4.453971 5.157571 6.595694 7.552473 33 H 1.080664 2.847657 3.526284 4.801457 5.821260 34 H 4.363931 2.663324 1.921354 2.472348 3.049199 35 H 4.863320 2.745129 2.170149 1.093048 2.158218 36 H 8.081008 5.685937 5.840162 4.953271 5.697668 37 H 8.534449 6.468500 6.753702 6.299226 7.052521 38 H 9.997468 8.253924 8.482773 8.257872 8.857809 39 H 8.553709 7.242069 6.880404 7.045113 7.164658 40 H 6.797365 5.117019 4.578717 4.582203 4.736078 41 H 3.863135 3.802525 2.722930 3.875163 3.838186 42 H 5.318340 6.093923 5.431328 6.189488 6.109564 43 H 4.864540 5.049449 4.694522 5.099555 5.379720 44 H 2.728052 1.090511 2.193499 2.811300 4.225938 45 H 3.309932 1.091117 2.181709 2.753113 4.188102 46 H 5.988095 4.210845 2.772347 2.166489 1.092396 47 H 6.772888 4.711548 3.507581 2.172296 1.092947 48 H 5.768983 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760436 2.481916 3.717170 1.402986 26 C 3.850545 6.217410 5.715647 10.202179 6.705161 27 C 4.868796 7.214356 6.516003 10.419264 7.308581 28 C 6.129115 8.515603 7.875303 11.751342 8.693169 29 C 6.577126 8.977050 8.524011 12.809455 9.495018 30 C 5.864772 8.201854 7.933826 12.641746 9.044878 31 C 4.513987 6.830123 6.574572 11.406490 7.713098 32 H 6.758204 7.926009 7.030295 8.799276 7.104415 33 H 5.676932 7.564202 7.156227 11.192491 8.008391 34 H 2.412849 4.131838 3.108618 7.020928 3.706620 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942251 37 H 4.824482 2.746884 2.727968 4.584411 2.163205 38 H 6.862394 5.077648 4.648254 2.673095 3.409006 39 H 6.175208 5.882385 4.631251 2.673440 3.409759 40 H 3.766928 4.026871 2.681372 4.593339 2.152986 41 H 4.889229 7.110348 6.236387 9.647094 6.839884 42 H 7.644922 10.048569 9.603979 13.824592 10.567639 43 H 6.510055 8.765637 8.639024 13.542158 9.826067 44 H 3.359469 5.080262 4.953301 9.799768 6.063467 45 H 2.558973 3.872426 3.486082 8.044663 4.415515 46 H 2.756285 4.797807 4.168875 8.518056 5.050303 47 H 2.702953 4.532685 4.421025 9.433060 5.596888 48 H 3.435156 5.726851 5.396926 10.189371 6.502846 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968044 8.999727 8.949290 7.849499 6.649622 27 C 8.627098 9.520724 9.268772 8.057568 6.989288 28 C 10.013395 10.905034 10.627664 9.395680 8.354489 29 C 10.780262 11.773035 11.622379 10.444185 9.319606 30 C 10.267469 11.363597 11.376931 10.291415 9.073723 31 C 8.911890 10.034661 10.110802 9.076641 7.824015 32 H 7.863994 8.295874 8.019352 7.269243 6.781658 33 H 9.012507 9.970227 10.029804 9.139137 8.090556 34 H 5.029996 5.920678 5.768064 4.661256 3.470911 35 H 6.797943 8.064092 8.383668 7.524508 6.151330 36 H 2.940035 4.261526 5.278853 5.290407 4.290520 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174456 8.951754 8.568085 7.305818 6.341259 42 H 11.858832 12.839147 12.658992 11.460989 10.359962 43 H 11.003277 12.152282 12.248429 11.207971 9.956712 44 H 7.009058 8.164362 8.484998 7.726736 6.498014 45 H 5.334295 6.431844 6.740004 6.042405 4.861733 46 H 6.414796 7.393738 7.255777 6.089334 4.862006 47 H 6.811156 7.960481 8.092417 7.110156 5.798335 48 H 7.818128 8.910506 8.888996 7.764533 6.488364 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507805 5.412874 6.188489 6.973912 7.048328 33 H 3.029065 3.507919 3.875412 3.858517 3.417127 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048043 5.009086 5.062268 4.101934 36 H 7.271827 8.290023 9.587002 10.019009 9.199511 37 H 8.272403 9.073499 10.446876 11.099657 10.461906 38 H 9.975349 10.539771 11.925066 12.764343 12.310607 39 H 8.075379 8.097054 9.379248 10.520242 10.510299 40 H 5.840368 6.067541 7.410595 8.422276 8.265224 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465143 5.683979 6.108594 5.413743 46 H 3.330043 3.685509 4.786132 5.491302 5.257798 47 H 4.009230 4.748968 5.679646 6.002519 5.433621 48 H 2.665098 3.207604 3.966959 4.283592 3.886034 31 32 33 34 35 31 C 0.000000 32 H 6.364433 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428308 4.984705 4.935528 0.000000 35 H 2.822148 7.099985 4.714207 3.478505 0.000000 36 H 7.829293 8.731037 8.488457 5.171719 5.219331 37 H 9.082446 8.324451 9.186774 5.558892 6.815410 38 H 10.966885 9.044757 10.806504 6.942946 8.936763 39 H 9.374376 7.322328 9.420268 4.961562 8.060688 40 H 7.073817 6.434450 7.515075 2.703111 5.604238 41 H 3.371245 5.058014 4.092932 3.176183 4.531396 42 H 3.392061 7.731124 4.620582 6.934213 6.071460 43 H 2.137768 7.852824 3.940827 6.552823 4.572771 44 H 2.797187 5.163288 2.684562 3.641788 2.565138 45 H 4.096345 4.613382 3.793160 2.552759 3.055515 46 H 4.260150 7.309916 6.158279 2.615802 3.063792 47 H 4.433395 8.529695 6.745947 3.862676 2.517371 48 H 3.079700 7.765106 5.621452 3.717443 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726970 2.462550 0.000000 39 H 6.304190 4.963904 4.307857 0.000000 40 H 4.757339 4.302251 4.962770 2.477763 0.000000 41 H 8.185554 8.732168 9.991816 7.243484 5.377640 42 H 11.087141 12.184181 13.834936 11.494818 9.443009 43 H 9.714827 11.114506 13.068585 11.478634 9.188302 44 H 5.966191 7.011683 8.965345 8.253326 6.074611 45 H 4.771201 5.428227 7.243919 6.627286 4.575046 46 H 5.814039 6.860934 8.424836 6.308804 3.967880 47 H 5.432702 7.011879 8.900531 7.515463 5.117105 48 H 6.732084 8.111672 9.907498 8.018173 5.634709 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539720 7.164219 6.067573 1.773178 0.000000 46 H 3.523850 6.455227 6.092836 4.758844 4.400455 47 H 4.916986 6.925776 6.014493 4.911588 4.844832 48 H 3.563049 5.188486 4.586296 4.420285 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327116 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716922094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172863237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2270 255. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000196 -0.000003048 -0.000001879 2 9 -0.000000365 -0.000001633 -0.000000973 3 9 0.000002262 0.000002626 0.000001200 4 8 0.000000670 0.000000745 0.000000124 5 7 -0.000002112 0.000001104 0.000000594 6 7 -0.000001923 0.000001345 0.000001363 7 7 -0.000002987 0.000002149 0.000001720 8 7 0.000000237 -0.000000825 -0.000000644 9 7 0.000000040 0.000001997 0.000001142 10 6 -0.000002681 0.000002156 0.000002212 11 6 -0.000002512 0.000001083 0.000001284 12 6 -0.000001531 -0.000000632 -0.000000093 13 6 0.000000237 -0.000000017 -0.000000232 14 6 0.000000748 -0.000001348 -0.000000883 15 6 0.000002320 -0.000000977 -0.000000991 16 6 0.000000391 -0.000001728 -0.000001201 17 6 -0.000000458 -0.000002458 -0.000001676 18 6 0.000000126 -0.000001489 -0.000000763 19 6 0.000000263 0.000001307 0.000000996 20 6 0.000000033 -0.000000680 -0.000000342 21 6 -0.000000728 -0.000001010 -0.000000748 22 6 -0.000000454 -0.000000478 -0.000000198 23 6 -0.000000138 0.000000772 0.000000483 24 6 0.000000739 0.000001092 0.000000524 25 6 0.000000741 0.000000376 0.000000145 26 6 0.000000463 0.000000196 0.000000075 27 6 0.000001322 0.000001264 0.000000497 28 6 0.000001180 0.000001601 0.000001047 29 6 0.000001233 0.000000893 0.000000233 30 6 0.000000562 -0.000000235 -0.000000250 31 6 -0.000000092 -0.000000503 -0.000000196 32 1 -0.000002962 0.000003093 0.000002472 33 1 -0.000002232 0.000000705 0.000000945 34 1 0.000000622 0.000000299 0.000000410 35 1 0.000000315 -0.000001940 -0.000001347 36 1 -0.000000623 -0.000003170 -0.000001844 37 1 -0.000001301 -0.000001863 -0.000000965 38 1 -0.000001227 -0.000000681 -0.000000216 39 1 0.000001366 0.000001893 0.000000990 40 1 0.000001309 0.000000696 0.000000177 41 1 0.000001431 0.000001864 0.000000904 42 1 0.000001346 0.000001159 0.000000520 43 1 0.000000125 -0.000000800 -0.000000544 44 1 -0.000001858 -0.000000982 -0.000000440 45 1 -0.000001716 -0.000000545 -0.000000005 46 1 0.000002708 -0.000000434 -0.000000777 47 1 0.000002706 -0.000001978 -0.000001750 48 1 0.000002602 -0.000000959 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003170 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 0.000000070 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= 4.09D-12 DEPred=-1.48D-11 R=-2.77D-01 Trust test=-2.77D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00301 0.00329 0.00462 0.00692 Eigenvalues --- 0.00877 0.00969 0.01500 0.01600 0.01655 Eigenvalues --- 0.01809 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02242 0.02285 0.02292 0.02432 Eigenvalues --- 0.02492 0.02606 0.02936 0.03386 0.04687 Eigenvalues --- 0.04829 0.04905 0.05278 0.05488 0.05556 Eigenvalues --- 0.05636 0.06055 0.06403 0.06712 0.07260 Eigenvalues --- 0.07331 0.08487 0.08504 0.09358 0.12724 Eigenvalues --- 0.14989 0.15727 0.15770 0.15911 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16023 0.16109 0.16143 0.16956 0.18535 Eigenvalues --- 0.19314 0.20625 0.21337 0.22013 0.22156 Eigenvalues --- 0.22663 0.22960 0.23409 0.23736 0.23976 Eigenvalues --- 0.24292 0.24728 0.24953 0.24989 0.25041 Eigenvalues --- 0.25199 0.25528 0.25838 0.26096 0.27302 Eigenvalues --- 0.28001 0.29616 0.29747 0.30207 0.30609 Eigenvalues --- 0.31906 0.33673 0.34390 0.34470 0.34588 Eigenvalues --- 0.34613 0.34829 0.34895 0.34988 0.35295 Eigenvalues --- 0.35362 0.35390 0.35419 0.35431 0.35453 Eigenvalues --- 0.35668 0.35918 0.36026 0.36661 0.37221 Eigenvalues --- 0.40944 0.41429 0.42244 0.42302 0.42796 Eigenvalues --- 0.42954 0.43760 0.45378 0.46324 0.46553 Eigenvalues --- 0.46838 0.47033 0.47178 0.47326 0.47750 Eigenvalues --- 0.48033 0.48302 0.49530 0.51738 0.52258 Eigenvalues --- 0.52922 0.54191 0.54796 0.56037 0.59523 Eigenvalues --- 0.63933 0.67607 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.40827736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40555173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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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 0.000035 0.000004 NO Predicted change in Energy=-2.573317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984131 6.706139 2 9 0 -2.014575 10.796675 2.824239 3 9 0 2.463411 9.476740 0.054003 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083135 11.159727 5.095711 6 7 0 2.108404 10.875177 5.925197 7 7 0 2.701505 12.489245 4.454494 8 7 0 -0.529408 7.361506 6.476527 9 7 0 3.815041 4.264641 11.912756 10 6 0 3.051151 11.699300 5.502512 11 6 0 1.454738 12.114437 4.224621 12 6 0 -0.144501 10.404036 5.144508 13 6 0 -0.084154 9.167634 4.204677 14 6 0 -1.387672 8.321920 4.372469 15 6 0 -1.376572 7.099658 3.447251 16 6 0 -1.519660 7.874142 5.799957 17 6 0 -2.201429 7.296649 8.061837 18 6 0 -0.888154 7.035745 7.764557 19 6 0 3.016166 4.736818 11.211172 20 6 0 0.111804 6.450759 8.664153 21 6 0 -0.089837 6.417471 10.052387 22 6 0 0.857304 5.853099 10.892013 23 6 0 2.034605 5.316320 10.349437 24 6 0 2.251951 5.351324 8.964666 25 6 0 1.295235 5.915003 8.134222 26 6 0 0.062674 9.644583 2.768712 27 6 0 1.203452 9.323689 2.033171 28 6 0 1.350291 9.800759 0.738573 29 6 0 0.393815 10.599938 0.128339 30 6 0 -0.749694 10.926431 0.851602 31 6 0 -0.894277 10.448268 2.144984 32 1 0 4.024240 11.735310 5.973466 33 1 0 0.793860 12.501163 3.462048 34 1 0 0.850298 7.942213 5.352175 35 1 0 -2.242559 8.956602 4.125283 36 1 0 -2.739557 7.104308 8.979500 37 1 0 -0.985688 6.852015 10.484581 38 1 0 0.697521 5.832683 11.965098 39 1 0 3.163966 4.934993 8.549189 40 1 0 1.454675 5.937262 7.061540 41 1 0 1.972483 8.706368 2.480780 42 1 0 0.542977 10.955985 -0.885297 43 1 0 -1.530233 11.547965 0.425601 44 1 0 -0.974824 11.057149 4.873909 45 1 0 -0.276670 10.078842 6.177619 46 1 0 -0.498251 6.482898 3.650941 47 1 0 -2.273618 6.494574 3.601251 48 1 0 -1.346436 7.412661 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241499 4.795982 0.000000 5 N 5.414144 3.858393 5.491487 2.827689 0.000000 6 N 5.917568 5.159559 6.045872 3.047682 1.349144 7 N 7.604049 5.269149 5.338182 4.416143 2.190411 8 N 2.553796 5.229275 7.394592 2.727141 4.351256 9 N 9.344871 12.619549 13.023936 8.918962 10.073610 10 C 7.198118 5.800815 5.913667 3.990304 2.080796 11 C 6.559099 3.966573 5.036757 3.752919 1.344753 12 C 4.052492 3.005826 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648904 2.946740 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302184 9.520448 4.940415 5.874490 18 C 2.541750 6.310322 8.754661 4.026178 5.293009 19 C 8.184144 11.505254 12.134860 7.886120 9.076851 20 C 3.979980 7.583737 9.424505 4.683722 5.987624 21 C 4.700483 8.667650 10.763173 5.996309 6.959417 22 C 6.075093 9.888155 11.540053 6.874731 7.861832 23 C 6.759627 10.151785 11.112557 6.676678 7.915322 24 C 6.290318 9.249861 9.821593 5.529574 7.076191 25 C 4.973019 7.936087 8.907331 4.400389 6.065036 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423554 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033659 4.571960 29 C 7.848388 3.620348 2.355913 4.946493 5.046118 30 C 6.926491 2.346925 3.614112 4.796912 4.628839 31 C 5.593849 1.355670 4.073099 3.684500 3.622586 32 H 7.992782 6.875024 6.525134 4.707907 3.122795 33 H 6.729545 3.346549 4.852763 4.245509 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236105 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214320 10.600179 6.001775 6.792879 37 H 4.426913 8.677545 11.295239 6.500005 7.202523 38 H 6.776695 10.749510 12.580608 7.893522 8.701411 39 H 7.115673 9.692865 9.658490 5.725155 7.416446 40 H 4.911194 7.321496 7.915241 3.567415 5.592554 41 H 6.561700 4.514862 2.593015 2.248478 3.694290 42 H 8.887208 4.508560 2.599714 5.991349 6.008805 43 H 7.368379 2.559783 4.514116 5.766954 5.365664 44 H 4.108959 2.313023 6.127858 3.364892 2.072417 45 H 3.472615 3.844574 6.735669 2.717858 2.046437 46 H 4.221856 4.646649 5.538276 2.603946 5.144013 47 H 3.518549 4.379375 6.626894 3.933198 5.938422 48 H 4.646044 3.475289 4.927545 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428081 6.389142 0.000000 9 N 9.080895 11.158394 7.616915 0.000000 10 C 1.321595 1.358164 5.708377 9.846263 0.000000 11 C 2.203407 1.322025 5.621235 11.238227 2.086596 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268516 4.342281 2.936266 9.932651 4.233656 14 C 4.599198 5.839067 2.466996 10.019264 5.690944 15 C 5.704368 6.833221 3.156385 10.327388 6.707126 16 C 4.710068 6.397475 1.304278 8.879968 5.967631 17 C 5.995477 8.000921 2.305009 7.760191 7.315946 18 C 5.206135 7.320030 1.376169 6.856137 6.510278 19 C 8.151382 10.288433 6.471240 1.163345 9.003676 20 C 5.573488 7.803275 2.454857 5.389480 6.795801 21 C 6.460426 8.717479 3.724406 4.831534 7.646233 22 C 7.173268 9.427681 4.867728 3.509034 8.248499 23 C 7.104944 9.308381 5.075074 2.592286 8.078890 24 C 6.306498 8.455393 4.238823 3.509326 7.274752 25 C 5.490388 7.664115 2.858259 4.832229 6.592968 26 C 3.957621 4.230531 4.394417 11.253337 4.541643 27 C 4.286480 4.257665 5.157167 11.402656 4.592804 28 C 5.350717 4.781402 6.512092 12.711647 5.403009 29 C 6.051374 5.254572 7.186047 13.809897 6.095225 30 C 5.823462 5.228192 6.663107 13.695451 6.055965 31 C 4.846478 4.735935 5.331369 12.482960 5.329586 32 H 2.100616 2.150656 6.333951 9.546194 1.081664 33 H 3.230938 2.150396 6.103622 12.181227 3.146720 34 H 3.242446 4.990821 1.872159 8.084273 4.356840 35 H 5.084436 6.085369 3.317765 10.924914 6.119029 36 H 6.859369 8.892603 3.348997 7.722075 8.169191 37 H 6.822553 9.040781 4.065989 5.637480 8.038237 38 H 7.993606 10.234009 5.828127 3.490047 9.040009 39 H 6.579158 8.605063 4.881076 3.490968 7.419623 40 H 5.108976 7.160989 2.511433 5.648299 6.179027 41 H 4.072618 4.328647 4.902460 10.587074 4.387714 42 H 6.988556 5.960159 8.262369 14.807790 6.902721 43 H 6.628565 5.918242 7.425752 14.614154 6.840103 44 H 3.262608 3.967645 4.052722 10.891572 4.125042 45 H 2.527141 4.201039 2.745385 9.134486 3.762452 46 H 5.590975 6.852762 2.959199 9.580331 6.575517 47 H 6.617591 7.836833 3.472903 10.541607 7.684864 48 H 6.029052 6.810069 4.157568 11.271058 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732611 4.781331 3.914692 4.691865 18 C 6.619170 4.331635 4.226596 3.661970 4.345315 19 C 10.280041 8.883220 8.850712 8.889016 9.228089 20 C 7.320531 5.299245 5.225585 4.916119 5.463735 21 C 8.294818 6.323208 6.462132 6.129663 6.763792 22 C 9.165992 7.399220 7.522829 7.323895 7.872013 23 C 9.168643 7.597673 7.555120 7.514636 7.902948 24 C 8.297185 6.772480 6.532924 6.569594 6.831157 25 C 7.330990 5.582352 5.284283 5.209801 5.523554 26 C 3.187113 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185278 4.691547 3.804255 4.784204 4.697730 29 C 4.494306 5.048774 4.347008 5.135728 5.138230 30 C 4.200968 4.366715 3.844401 4.425721 4.666323 31 C 3.552307 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552470 33 H 1.080664 2.847655 3.526304 4.801461 5.821276 34 H 4.363964 2.663329 1.921355 2.472349 3.049193 35 H 4.863312 2.745129 2.170150 1.093048 2.158217 36 H 8.080989 5.685919 5.840156 4.953272 5.697678 37 H 8.534394 6.468449 6.753670 6.299216 7.052527 38 H 9.997440 8.253890 8.482750 8.257865 8.857810 39 H 8.553816 7.242115 6.880430 7.045116 7.164637 40 H 6.797471 5.117074 4.578752 4.582208 4.736054 41 H 3.863157 3.802519 2.722929 3.875169 3.838196 42 H 5.318325 6.093917 5.431328 6.189492 6.109575 43 H 4.864514 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811292 4.225931 45 H 3.309928 1.091117 2.181711 2.753119 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201849 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758221 7.926030 7.030330 8.799356 7.104465 33 H 5.676929 7.564177 7.156225 11.192526 8.008401 34 H 2.412849 4.131835 3.108615 7.020926 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593340 2.152986 41 H 4.889233 7.110348 6.236388 9.647091 6.839883 42 H 7.644924 10.048568 9.603978 13.824590 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359456 5.080236 4.953287 9.799770 6.063459 45 H 2.558976 3.872412 3.486076 8.044667 4.415513 46 H 2.756285 4.797813 4.168873 8.518041 5.050296 47 H 2.702956 4.532699 4.421029 9.433050 5.596887 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968026 8.999712 8.949289 7.849513 6.649638 27 C 8.627080 9.520708 9.268770 8.057583 6.989305 28 C 10.013378 10.905017 10.627661 9.395694 8.354505 29 C 10.780245 11.773019 11.622377 10.444199 9.319621 30 C 10.267452 11.363582 11.376930 10.291428 9.073737 31 C 8.911872 10.034646 10.110801 9.076654 7.824029 32 H 7.864009 8.295902 8.019426 7.269357 6.781763 33 H 9.012480 9.970214 10.029833 9.139203 8.090618 34 H 5.029979 5.920664 5.768061 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278849 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568083 7.305833 6.341277 42 H 11.858815 12.839131 12.658990 11.461003 10.359977 43 H 11.003260 12.152268 12.248428 11.207984 9.956725 44 H 7.009026 8.164337 8.484997 7.726758 6.498036 45 H 5.334264 6.431821 6.740006 6.042432 4.861763 46 H 6.414794 7.393733 7.255764 6.089313 4.861985 47 H 6.811167 7.960488 8.092409 7.110134 5.798314 48 H 7.818127 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507776 5.412826 6.188425 6.973849 7.048278 33 H 3.029092 3.507962 3.875451 3.858537 3.417128 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272373 9.073469 10.446845 11.099627 10.461876 38 H 9.975326 10.539746 11.925041 12.764318 12.310584 39 H 8.075405 8.097083 9.379276 10.520268 10.510323 40 H 5.840400 6.067577 7.410629 8.422307 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907716 4.960105 4.030722 45 H 3.453170 4.465138 5.683973 6.108590 5.413742 46 H 3.330049 3.685521 4.786147 5.491314 5.257805 47 H 4.009232 4.748977 5.679657 6.002527 5.433624 48 H 2.665100 3.207612 3.966970 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364399 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984726 4.935564 0.000000 35 H 2.822147 7.099984 4.714195 3.478507 0.000000 36 H 7.829287 8.731057 8.488425 5.171714 5.219332 37 H 9.082416 8.324429 9.186710 5.558865 6.815401 38 H 10.966863 9.044761 10.806468 6.942925 8.936757 39 H 9.374400 7.322481 9.420368 4.961586 8.060694 40 H 7.073844 6.434588 7.515173 2.703153 5.604245 41 H 3.371245 5.057970 4.092984 3.176183 4.531400 42 H 3.392061 7.731053 4.620598 6.934214 6.071462 43 H 2.137768 7.852775 3.940813 6.552824 4.572769 44 H 2.797187 5.163290 2.684543 3.641789 2.565130 45 H 4.096347 4.613393 3.793151 2.552762 3.055524 46 H 4.260153 7.309917 6.158308 2.615795 3.063792 47 H 4.433395 8.529697 6.745956 3.862673 2.517371 48 H 3.079702 7.765089 5.621470 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732139 9.991791 7.243513 5.377680 42 H 11.087140 12.184151 13.834911 11.494844 9.443040 43 H 9.714821 11.114475 13.068562 11.478657 9.188327 44 H 5.966164 7.011627 8.965307 8.253366 6.074655 45 H 4.771185 5.428172 7.243882 6.627330 4.575102 46 H 5.814047 6.860938 8.424835 6.308777 3.967849 47 H 5.432719 7.011901 8.900545 7.515431 5.117066 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956711 4.509637 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523865 6.455240 6.092841 4.758839 4.400456 47 H 4.916997 6.925786 6.014494 4.911580 4.844837 48 H 3.563056 5.188498 4.586301 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718071081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174011854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000026 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 83. 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 83. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000003027 -0.000001808 2 9 -0.000000536 -0.000001567 -0.000000913 3 9 0.000002127 0.000002622 0.000001298 4 8 0.000000715 0.000000736 0.000000397 5 7 -0.000002271 0.000000463 0.000001067 6 7 -0.000002262 0.000001497 0.000001329 7 7 -0.000002569 0.000002070 0.000002128 8 7 0.000000420 -0.000000842 -0.000000819 9 7 0.000000101 0.000001952 0.000001214 10 6 -0.000002788 0.000002499 0.000001680 11 6 -0.000002223 0.000001117 0.000001080 12 6 -0.000001340 -0.000000279 0.000000022 13 6 -0.000000058 -0.000000180 -0.000000086 14 6 0.000000855 -0.000001185 -0.000001001 15 6 0.000002229 -0.000001185 -0.000001175 16 6 0.000000455 -0.000001727 -0.000001018 17 6 -0.000000400 -0.000002561 -0.000001563 18 6 -0.000000061 -0.000001368 -0.000000843 19 6 0.000000036 0.000001455 0.000000810 20 6 0.000000037 -0.000000673 -0.000000523 21 6 -0.000000704 -0.000001126 -0.000000414 22 6 -0.000000710 -0.000000395 -0.000000161 23 6 0.000000211 0.000000610 0.000000416 24 6 0.000000786 0.000001098 0.000000658 25 6 0.000000842 0.000000421 0.000000091 26 6 0.000000521 0.000000151 0.000000034 27 6 0.000001179 0.000001218 0.000000637 28 6 0.000001447 0.000001646 0.000000654 29 6 0.000001123 0.000000862 0.000000371 30 6 0.000000437 -0.000000222 -0.000000152 31 6 0.000000186 -0.000000477 -0.000000503 32 1 -0.000003061 0.000003030 0.000002492 33 1 -0.000002374 0.000000753 0.000000754 34 1 0.000000551 0.000000487 0.000000162 35 1 0.000000365 -0.000001975 -0.000001319 36 1 -0.000000733 -0.000003131 -0.000001908 37 1 -0.000001304 -0.000001933 -0.000000966 38 1 -0.000001259 -0.000000714 -0.000000223 39 1 0.000001372 0.000001959 0.000000963 40 1 0.000001347 0.000000713 0.000000211 41 1 0.000001472 0.000001838 0.000000929 42 1 0.000001372 0.000001150 0.000000492 43 1 0.000000169 -0.000000811 -0.000000531 44 1 -0.000001843 -0.000001014 -0.000000271 45 1 -0.000001686 -0.000000663 -0.000000130 46 1 0.000002729 -0.000000422 -0.000000756 47 1 0.000002741 -0.000001914 -0.000001719 48 1 0.000002599 -0.000000957 -0.000001088 ------------------------------------------------------------------- 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 0.000000289 RMS 0.000000058 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= 1.91D-11 DEPred=-2.57D-11 R=-7.42D-01 Trust test=-7.42D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00197 0.00277 0.00322 0.00436 0.00833 Eigenvalues --- 0.00866 0.00968 0.01491 0.01604 0.01655 Eigenvalues --- 0.01810 0.01905 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02243 0.02280 0.02297 0.02436 Eigenvalues --- 0.02490 0.02579 0.02936 0.03388 0.04682 Eigenvalues --- 0.04825 0.04899 0.05284 0.05521 0.05567 Eigenvalues --- 0.05637 0.06071 0.06373 0.06747 0.07326 Eigenvalues --- 0.07389 0.08479 0.08521 0.09371 0.12766 Eigenvalues --- 0.15276 0.15715 0.15794 0.15913 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16027 0.16105 0.16163 0.17055 0.18554 Eigenvalues --- 0.19433 0.20575 0.21418 0.22017 0.22077 Eigenvalues --- 0.22600 0.22965 0.23459 0.23717 0.23990 Eigenvalues --- 0.24286 0.24730 0.24958 0.24983 0.25045 Eigenvalues --- 0.25232 0.25524 0.25834 0.26108 0.27444 Eigenvalues --- 0.28052 0.29641 0.29760 0.30209 0.30633 Eigenvalues --- 0.31937 0.33658 0.34396 0.34472 0.34595 Eigenvalues --- 0.34605 0.34832 0.34913 0.34995 0.35297 Eigenvalues --- 0.35363 0.35389 0.35425 0.35433 0.35453 Eigenvalues --- 0.35669 0.35918 0.36069 0.36660 0.37195 Eigenvalues --- 0.40854 0.41401 0.42290 0.42420 0.42799 Eigenvalues --- 0.42929 0.43870 0.45378 0.46348 0.46626 Eigenvalues --- 0.46852 0.46960 0.47254 0.47338 0.47773 Eigenvalues --- 0.48082 0.48340 0.49500 0.51792 0.52333 Eigenvalues --- 0.52973 0.54201 0.54665 0.56044 0.59418 Eigenvalues --- 0.64227 0.67717 1.25867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.95943391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52764 0.47236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 -0.00000 0.00000 2.56184 R4 2.54423 0.00000 -0.00000 0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 -0.00000 0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 -0.00000 0.00000 0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 -0.00000 0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 0.00000 2.49745 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 0.00000 2.49827 R13 2.46473 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0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.10350 -0.00000 -0.00000 0.00000 -0.00000 -3.10350 D102 0.03238 -0.00000 -0.00000 0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 -0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 -0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 -0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 -0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 -0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.045849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984124 6.706138 2 9 0 -2.014574 10.796682 2.824240 3 9 0 2.463399 9.476728 0.053995 4 8 0 1.049182 8.394202 4.507036 5 7 0 1.083142 11.159723 5.095714 6 7 0 2.108402 10.875173 5.925210 7 7 0 2.701527 12.489224 4.454497 8 7 0 -0.529409 7.361512 6.476528 9 7 0 3.815047 4.264655 11.912758 10 6 0 3.051159 11.699285 5.502526 11 6 0 1.454759 12.114423 4.224617 12 6 0 -0.144500 10.404040 5.144507 13 6 0 -0.084156 9.167638 4.204676 14 6 0 -1.387675 8.321925 4.372471 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519661 7.874145 5.799958 17 6 0 -2.201432 7.296642 8.061834 18 6 0 -0.888155 7.035744 7.764557 19 6 0 3.016171 4.736830 11.211174 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853078 10.892011 23 6 0 2.034609 5.316329 10.349438 24 6 0 2.251967 5.351358 8.964669 25 6 0 1.295249 5.915033 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033167 28 6 0 1.350282 9.800752 0.738567 29 6 0 0.393808 10.599934 0.128335 30 6 0 -0.749698 10.926432 0.851600 31 6 0 -0.894280 10.448271 2.144983 32 1 0 4.024244 11.735293 5.973487 33 1 0 0.793890 12.501147 3.462036 34 1 0 0.850296 7.942218 5.352174 35 1 0 -2.242561 8.956609 4.125287 36 1 0 -2.739562 7.104297 8.979496 37 1 0 -0.985713 6.851968 10.484578 38 1 0 0.697500 5.832643 11.965093 39 1 0 3.163993 4.935050 8.549194 40 1 0 1.454700 5.937311 7.061545 41 1 0 1.972476 8.706361 2.480774 42 1 0 0.542969 10.955978 -0.885303 43 1 0 -1.530236 11.547968 0.425600 44 1 0 -0.974818 11.057157 4.873907 45 1 0 -0.276671 10.078845 6.177617 46 1 0 -0.498258 6.482903 3.650938 47 1 0 -2.273626 6.494581 3.601254 48 1 0 -1.346447 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622067 4.241500 4.795982 0.000000 5 N 5.414152 3.858398 5.491494 2.827685 0.000000 6 N 5.917569 5.159564 6.045894 3.047685 1.349144 7 N 7.604058 5.269160 5.338188 4.416131 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351250 9 N 9.344871 12.619549 13.023936 8.918962 10.073597 10 C 7.198121 5.800824 5.913688 3.990299 2.080796 11 C 6.559111 3.966582 5.036753 3.752905 1.344753 12 C 4.052502 3.005826 5.794338 2.422952 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985707 5.900303 2.441639 3.831593 15 C 3.744790 3.803042 5.648899 2.946742 5.025110 16 C 1.735309 4.200126 7.172805 2.922510 4.250361 17 C 1.714951 6.302190 9.520447 4.940418 5.874495 18 C 2.541750 6.310325 8.754660 4.026180 5.293008 19 C 8.184145 11.505254 12.134860 7.886120 9.076839 20 C 3.979980 7.583739 9.424505 4.683723 5.987619 21 C 4.700482 8.667660 10.763181 5.996319 6.959430 22 C 6.075093 9.888163 11.540060 6.874739 7.861841 23 C 6.759628 10.151786 11.112557 6.676678 7.915312 24 C 6.290320 9.249854 9.821583 5.529565 7.076162 25 C 4.973020 7.936081 8.907321 4.400378 6.065007 26 C 5.254784 2.375997 3.627857 2.357634 2.958370 27 C 6.423554 3.626454 2.351176 2.647218 3.572772 28 C 7.602479 4.082177 1.346350 4.033658 4.571968 29 C 7.848390 3.620348 2.355913 4.946493 5.046127 30 C 6.926494 2.346925 3.614112 4.796912 4.628847 31 C 5.593853 1.355670 4.073099 3.684500 3.622592 32 H 7.992782 6.875032 6.525162 4.707904 3.122795 33 H 6.729563 3.346558 4.852743 4.245492 2.133539 34 H 4.077373 4.769266 5.746958 0.978828 3.236097 35 H 2.858917 2.265076 6.244357 3.361191 4.105574 36 H 2.451071 7.214325 10.600179 6.001778 6.792886 37 H 4.426912 8.677563 11.295255 6.500022 7.202553 38 H 6.776695 10.749522 12.580621 7.893535 8.701430 39 H 7.115675 9.692853 9.658472 5.725138 7.416403 40 H 4.911197 7.321483 7.915220 3.567391 5.592507 41 H 6.561700 4.514862 2.593015 2.248477 3.694294 42 H 8.887210 4.508560 2.599714 5.991349 6.008815 43 H 7.368383 2.559783 4.514116 5.766954 5.365672 44 H 4.108974 2.313023 6.127858 3.364892 2.072418 45 H 3.472623 3.844572 6.735672 2.717858 2.046436 46 H 4.221851 4.646648 5.538267 2.603947 5.144011 47 H 3.518539 4.379376 6.626888 3.933199 5.938421 48 H 4.646038 3.475288 4.927541 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428071 6.389130 0.000000 9 N 9.080876 11.158365 7.616916 0.000000 10 C 1.321595 1.358164 5.708364 9.846234 0.000000 11 C 2.203407 1.322025 5.621227 11.238208 2.086595 12 C 2.430438 3.594993 3.343563 9.958879 3.466709 13 C 3.268520 4.342277 2.936265 9.932650 4.233657 14 C 4.599198 5.839065 2.466997 10.019266 5.690942 15 C 5.704370 6.833217 3.156388 10.327394 6.707126 16 C 4.710064 6.397472 1.304278 8.879969 5.967626 17 C 5.995475 8.000925 2.305009 7.760191 7.315944 18 C 5.206128 7.320024 1.376169 6.856137 6.510269 19 C 8.151363 10.288406 6.471241 1.163345 9.003648 20 C 5.573476 7.803262 2.454857 5.389480 6.795785 21 C 6.460433 8.717488 3.724408 4.831534 7.646238 22 C 7.173271 9.427683 4.867730 3.509034 8.248499 23 C 7.104927 9.308358 5.075075 2.592286 8.078866 24 C 6.306462 8.455347 4.238822 3.509326 7.274705 25 C 5.490351 7.664072 2.858257 4.832229 6.592923 26 C 3.957632 4.230533 4.394417 11.253337 4.541652 27 C 4.286497 4.257667 5.157166 11.402656 4.592817 28 C 5.350737 4.781410 6.512091 12.711647 5.403028 29 C 6.051392 5.254585 7.186047 13.809897 6.095245 30 C 5.823476 5.228205 6.663107 13.695451 6.055982 31 C 4.846489 4.735944 5.331369 12.482960 5.329598 32 H 2.100616 2.150656 6.333937 9.546158 1.081664 33 H 3.230938 2.150396 6.103617 12.181211 3.146720 34 H 3.242441 4.990806 1.872159 8.084273 4.356829 35 H 5.084436 6.085372 3.317765 10.924914 6.119030 36 H 6.859367 8.892609 3.348997 7.722077 8.169191 37 H 6.822577 9.040811 4.065994 5.637480 8.038262 38 H 7.993619 10.234024 5.828129 3.490046 9.040022 39 H 6.579106 8.604997 4.881074 3.490968 7.419556 40 H 5.108921 7.160925 2.511430 5.648299 6.178963 41 H 4.072635 4.328643 4.902458 10.587074 4.387725 42 H 6.988575 5.960174 8.262369 14.807790 6.902744 43 H 6.628578 5.918259 7.425753 14.614154 6.840120 44 H 3.262606 3.967648 4.052725 10.891570 4.125043 45 H 2.527137 4.201039 2.745383 9.134485 3.762449 46 H 5.590977 6.852753 2.959203 9.580339 6.575514 47 H 6.617592 7.836830 3.472904 10.541613 7.684862 48 H 6.029059 6.810068 4.157571 11.271065 6.880226 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953143 2.505739 1.501882 2.481033 17 C 7.162610 4.732620 4.781334 3.914692 4.691861 18 C 6.619169 4.331639 4.226599 3.661970 4.345316 19 C 10.280023 8.883218 8.850712 8.889017 9.228095 20 C 7.320524 5.299246 5.225586 4.916119 5.463737 21 C 8.294831 6.323224 6.462142 6.129666 6.763792 22 C 9.165999 7.399232 7.522837 7.323898 7.872014 23 C 9.168628 7.597672 7.555120 7.514637 7.902953 24 C 8.297149 6.772465 6.532916 6.569593 6.831166 25 C 7.330956 5.582336 5.284274 5.209799 5.523562 26 C 3.187111 2.502819 1.520209 2.534754 3.001413 27 C 3.557223 3.558730 2.529371 3.631772 3.688147 28 C 4.185276 4.691550 3.804255 4.784202 4.697725 29 C 4.494310 5.048776 4.347008 5.135727 5.138226 30 C 4.200975 4.366716 3.844401 4.425720 4.666320 31 C 3.552313 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157566 6.595695 7.552471 33 H 1.080664 2.847656 3.526296 4.801459 5.821269 34 H 4.363949 2.663327 1.921355 2.472349 3.049197 35 H 4.863315 2.745128 2.170149 1.093048 2.158217 36 H 8.081000 5.685929 5.840159 4.953272 5.697673 37 H 8.534427 6.468478 6.753688 6.299222 7.052524 38 H 9.997459 8.253910 8.482762 8.257869 8.857809 39 H 8.553762 7.242090 6.880415 7.045114 7.164648 40 H 6.797417 5.117044 4.578732 4.582205 4.736067 41 H 3.863147 3.802521 2.722929 3.875167 3.838193 42 H 5.318330 6.093920 5.431328 6.189491 6.109570 43 H 4.864524 5.049448 4.694522 5.099555 5.379721 44 H 2.728046 1.090511 2.193498 2.811295 4.225933 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988105 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202177 6.705160 27 C 4.868798 7.214355 6.516003 10.419262 7.308580 28 C 6.129117 8.515603 7.875303 11.751340 8.693168 29 C 6.577127 8.977050 8.524011 12.809453 9.495017 30 C 5.864772 8.201853 7.933825 12.641745 9.044877 31 C 4.513986 6.830120 6.574571 11.406490 7.713097 32 H 6.758214 7.926024 7.030317 8.799321 7.104445 33 H 5.676931 7.564190 7.156227 11.192511 8.008398 34 H 2.412850 4.131837 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236387 9.647091 6.839883 42 H 7.644923 10.048569 9.603979 13.824589 10.567638 43 H 6.510055 8.765635 8.639023 13.542157 9.826066 44 H 3.359463 5.080250 4.953294 9.799769 6.063464 45 H 2.558975 3.872420 3.486080 8.044665 4.415515 46 H 2.756285 4.797810 4.168874 8.518049 5.050300 47 H 2.702954 4.532691 4.421026 9.433055 5.596887 48 H 3.435156 5.726854 5.396926 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949289 7.849505 6.649629 27 C 8.627089 9.520716 9.268770 8.057574 6.989295 28 C 10.013387 10.905025 10.627661 9.395685 8.354496 29 C 10.780254 11.773027 11.622377 10.444190 9.319612 30 C 10.267462 11.363590 11.376930 10.291420 9.073729 31 C 8.911882 10.034655 10.110801 9.076646 7.824021 32 H 7.864010 8.295896 8.019395 7.269303 6.781713 33 H 9.012497 9.970224 10.029821 9.139171 8.090588 34 H 5.029988 5.920671 5.768062 4.661261 3.470918 35 H 6.797941 8.064090 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174447 8.951746 8.568083 7.305824 6.341266 42 H 11.858824 12.839139 12.658990 11.460994 10.359968 43 H 11.003269 12.152276 12.248429 11.207976 9.956718 44 H 7.009044 8.164351 8.484998 7.726747 6.498024 45 H 5.334282 6.431834 6.740005 6.042418 4.861747 46 H 6.414795 7.393736 7.255771 6.089325 4.861996 47 H 6.811161 7.960484 8.092413 7.110146 5.798325 48 H 7.818128 8.910504 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507787 5.412844 6.188449 6.973873 7.048297 33 H 3.029081 3.507944 3.875434 3.858528 3.417128 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101934 36 H 7.271825 8.290022 9.587002 10.019009 9.199509 37 H 8.272390 9.073485 10.446862 11.099644 10.461893 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075390 8.097066 9.379259 10.520252 10.510309 40 H 5.840382 6.067557 7.410610 8.422289 8.265235 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960106 4.030722 45 H 3.453170 4.465140 5.683976 6.108592 5.413743 46 H 3.330045 3.685515 4.786139 5.491308 5.257800 47 H 4.009231 4.748973 5.679652 6.002524 5.433623 48 H 2.665099 3.207610 3.966966 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364412 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984716 4.935549 0.000000 35 H 2.822148 7.099984 4.714200 3.478507 0.000000 36 H 7.829291 8.731052 8.488441 5.171717 5.219331 37 H 9.082433 8.324450 9.186746 5.558879 6.815406 38 H 10.966875 9.044769 10.806490 6.942936 8.936761 39 H 9.374386 7.322405 9.420319 4.961572 8.060690 40 H 7.073829 6.434518 7.515124 2.703129 5.604241 41 H 3.371245 5.057986 4.092962 3.176183 4.531399 42 H 3.392061 7.731080 4.620591 6.934213 6.071462 43 H 2.137768 7.852795 3.940819 6.552824 4.572770 44 H 2.797187 5.163290 2.684551 3.641789 2.565132 45 H 4.096346 4.613389 3.793155 2.552761 3.055519 46 H 4.260150 7.309915 6.158295 2.615799 3.063792 47 H 4.433394 8.529696 6.745952 3.862675 2.517371 48 H 3.079700 7.765096 5.621462 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732154 9.991803 7.243496 5.377657 42 H 11.087141 12.184168 13.834924 11.494828 9.443022 43 H 9.714825 11.114493 13.068575 11.478644 9.188312 44 H 5.966178 7.011659 8.965328 8.253344 6.074631 45 H 4.771194 5.428203 7.243903 6.627306 4.575072 46 H 5.814043 6.860936 8.424836 6.308792 3.967866 47 H 5.432710 7.011889 8.900537 7.515447 5.117087 48 H 6.732088 8.111673 9.907497 8.018163 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956711 4.509637 0.000000 45 H 4.539716 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455233 6.092837 4.758840 4.400456 47 H 4.916993 6.925782 6.014493 4.911583 4.844835 48 H 3.563055 5.188493 4.586297 4.420281 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717347289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173288214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.11D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000192 -0.000003015 -0.000001883 2 9 -0.000000497 -0.000001590 -0.000000923 3 9 0.000002127 0.000002645 0.000001292 4 8 0.000000632 0.000000750 0.000000346 5 7 -0.000002048 0.000000770 0.000000740 6 7 -0.000002213 0.000001383 0.000001343 7 7 -0.000002863 0.000002150 0.000001910 8 7 0.000000454 -0.000000910 -0.000000637 9 7 0.000000102 0.000001965 0.000001206 10 6 -0.000002664 0.000002319 0.000001958 11 6 -0.000002415 0.000001133 0.000001172 12 6 -0.000001445 -0.000000383 0.000000017 13 6 0.000000148 -0.000000156 -0.000000138 14 6 0.000000760 -0.000001303 -0.000000950 15 6 0.000002291 -0.000001128 -0.000001136 16 6 0.000000307 -0.000001610 -0.000001144 17 6 -0.000000354 -0.000002541 -0.000001592 18 6 0.000000027 -0.000001425 -0.000000798 19 6 0.000000259 0.000001294 0.000001004 20 6 0.000000025 -0.000000680 -0.000000425 21 6 -0.000000712 -0.000001042 -0.000000647 22 6 -0.000000771 -0.000000337 -0.000000098 23 6 0.000000017 0.000000712 0.000000401 24 6 0.000000803 0.000001080 0.000000414 25 6 0.000000695 0.000000428 0.000000115 26 6 0.000000524 0.000000180 0.000000012 27 6 0.000001178 0.000001278 0.000000582 28 6 0.000001440 0.000001588 0.000000796 29 6 0.000001151 0.000000868 0.000000340 30 6 0.000000461 -0.000000207 -0.000000227 31 6 0.000000142 -0.000000540 -0.000000335 32 1 -0.000003003 0.000003046 0.000002490 33 1 -0.000002278 0.000000695 0.000000895 34 1 0.000000552 0.000000447 0.000000202 35 1 0.000000353 -0.000001977 -0.000001327 36 1 -0.000000688 -0.000003146 -0.000001884 37 1 -0.000001272 -0.000001884 -0.000000969 38 1 -0.000001215 -0.000000684 -0.000000192 39 1 0.000001387 0.000001886 0.000000978 40 1 0.000001326 0.000000678 0.000000213 41 1 0.000001448 0.000001857 0.000000911 42 1 0.000001366 0.000001161 0.000000489 43 1 0.000000149 -0.000000801 -0.000000545 44 1 -0.000001828 -0.000001020 -0.000000326 45 1 -0.000001706 -0.000000624 -0.000000078 46 1 0.000002713 -0.000000429 -0.000000765 47 1 0.000002728 -0.000001927 -0.000001727 48 1 0.000002598 -0.000000954 -0.000001081 ------------------------------------------------------------------- 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 0.000000201 RMS 0.000000036 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= -1.41D-11 DEPred=-2.05D-11 R= 6.89D-01 Trust test= 6.89D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00300 0.00348 0.00496 0.00668 Eigenvalues --- 0.00878 0.00971 0.01508 0.01608 0.01655 Eigenvalues --- 0.01809 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02242 0.02287 0.02294 0.02432 Eigenvalues --- 0.02493 0.02622 0.02937 0.03389 0.04686 Eigenvalues --- 0.04828 0.04916 0.05276 0.05485 0.05551 Eigenvalues --- 0.05636 0.06055 0.06402 0.06700 0.07232 Eigenvalues --- 0.07343 0.08475 0.08509 0.09348 0.12719 Eigenvalues --- 0.14898 0.15698 0.15786 0.15915 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16025 0.16110 0.16141 0.16959 0.18530 Eigenvalues --- 0.19262 0.20653 0.21345 0.22009 0.22157 Eigenvalues --- 0.22669 0.22965 0.23415 0.23741 0.23975 Eigenvalues --- 0.24335 0.24732 0.24958 0.24986 0.25048 Eigenvalues --- 0.25206 0.25535 0.25835 0.26091 0.27357 Eigenvalues --- 0.27988 0.29619 0.29777 0.30209 0.30615 Eigenvalues --- 0.31888 0.33676 0.34380 0.34468 0.34581 Eigenvalues --- 0.34607 0.34831 0.34885 0.34990 0.35293 Eigenvalues --- 0.35363 0.35390 0.35408 0.35432 0.35454 Eigenvalues --- 0.35668 0.35919 0.36035 0.36663 0.37225 Eigenvalues --- 0.41040 0.41437 0.42241 0.42306 0.42749 Eigenvalues --- 0.43002 0.43731 0.45379 0.46207 0.46568 Eigenvalues --- 0.46828 0.46986 0.47199 0.47308 0.47743 Eigenvalues --- 0.48019 0.48255 0.49507 0.51676 0.52263 Eigenvalues --- 0.52934 0.54187 0.54728 0.56054 0.59473 Eigenvalues --- 0.63925 0.67598 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.76670840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41388500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 -0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 -0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 -0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.479295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984134 6.706140 2 9 0 -2.014575 10.796673 2.824238 3 9 0 2.463412 9.476742 0.054004 4 8 0 1.049185 8.394201 4.507038 5 7 0 1.083134 11.159727 5.095711 6 7 0 2.108402 10.875179 5.925197 7 7 0 2.701503 12.489248 4.454495 8 7 0 -0.529408 7.361505 6.476527 9 7 0 3.815040 4.264637 11.912755 10 6 0 3.051149 11.699303 5.502514 11 6 0 1.454736 12.114439 4.224621 12 6 0 -0.144502 10.404036 5.144508 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387671 8.321919 4.372469 15 6 0 -1.376570 7.099656 3.447251 16 6 0 -1.519660 7.874141 5.799957 17 6 0 -2.201428 7.296653 8.061838 18 6 0 -0.888154 7.035745 7.764557 19 6 0 3.016166 4.736815 11.211171 20 6 0 0.111805 6.450759 8.664153 21 6 0 -0.089834 6.417475 10.052387 22 6 0 0.857307 5.853102 10.892013 23 6 0 2.034605 5.316318 10.349436 24 6 0 2.251948 5.351318 8.964665 25 6 0 1.295232 5.914997 8.134221 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203453 9.323690 2.033172 28 6 0 1.350292 9.800760 0.738573 29 6 0 0.393816 10.599938 0.128339 30 6 0 -0.749694 10.926430 0.851602 31 6 0 -0.894277 10.448267 2.144983 32 1 0 4.024237 11.735314 5.973468 33 1 0 0.793858 12.501164 3.462048 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242558 8.956600 4.125282 36 1 0 -2.739555 7.104314 8.979502 37 1 0 -0.985683 6.852023 10.484582 38 1 0 0.697525 5.832691 11.965098 39 1 0 3.163961 4.934982 8.549187 40 1 0 1.454670 5.937253 7.061539 41 1 0 1.972484 8.706369 2.480780 42 1 0 0.542978 10.955985 -0.885297 43 1 0 -1.530233 11.547963 0.425600 44 1 0 -0.974825 11.057148 4.873909 45 1 0 -0.276671 10.078842 6.177618 46 1 0 -0.498249 6.482897 3.650942 47 1 0 -2.273616 6.494572 3.601251 48 1 0 -1.346434 7.412660 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622064 4.241499 4.795982 0.000000 5 N 5.414141 3.858394 5.491486 2.827689 0.000000 6 N 5.917564 5.159559 6.045872 3.047682 1.349144 7 N 7.604046 5.269150 5.338183 4.416144 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351257 9 N 9.344871 12.619550 13.023936 8.918962 10.073612 10 C 7.198114 5.800816 5.913668 3.990305 2.080796 11 C 6.559095 3.966573 5.036757 3.752920 1.344753 12 C 4.052488 3.005826 5.794336 2.422952 1.442408 13 C 4.016688 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744798 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200123 7.172807 2.922510 4.250361 17 C 1.714952 6.302183 9.520448 4.940414 5.874487 18 C 2.541750 6.310321 8.754661 4.026178 5.293008 19 C 8.184144 11.505255 12.134860 7.886120 9.076854 20 C 3.979980 7.583737 9.424505 4.683722 5.987624 21 C 4.700483 8.667649 10.763171 5.996307 6.959414 22 C 6.075093 9.888154 11.540051 6.874729 7.861830 23 C 6.759627 10.151786 11.112557 6.676678 7.915324 24 C 6.290318 9.249862 9.821594 5.529576 7.076196 25 C 4.973018 7.936089 8.907333 4.400391 6.065041 26 C 5.254780 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033659 4.571960 29 C 7.848387 3.620348 2.355913 4.946493 5.046118 30 C 6.926489 2.346925 3.614112 4.796912 4.628839 31 C 5.593847 1.355670 4.073099 3.684500 3.622586 32 H 7.992779 6.875024 6.525135 4.707907 3.122795 33 H 6.729542 3.346549 4.852763 4.245509 2.133539 34 H 4.077370 4.769266 5.746958 0.978828 3.236105 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214318 10.600179 6.001774 6.792875 37 H 4.426913 8.677543 11.295236 6.500002 7.202516 38 H 6.776696 10.749509 12.580605 7.893520 8.701407 39 H 7.115673 9.692868 9.658493 5.725158 7.416454 40 H 4.911194 7.321499 7.915244 3.567420 5.592562 41 H 6.561700 4.514862 2.593015 2.248477 3.694289 42 H 8.887208 4.508560 2.599714 5.991349 6.008806 43 H 7.368378 2.559783 4.514116 5.766954 5.365665 44 H 4.108955 2.313024 6.127858 3.364892 2.072417 45 H 3.472611 3.844575 6.735669 2.717857 2.046437 46 H 4.221858 4.646649 5.538277 2.603946 5.144013 47 H 3.518552 4.379375 6.626895 3.933198 5.938422 48 H 4.646046 3.475290 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428082 6.389143 0.000000 9 N 9.080899 11.158398 7.616915 0.000000 10 C 1.321595 1.358164 5.708378 9.846267 0.000000 11 C 2.203407 1.322025 5.621236 11.238231 2.086595 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268516 4.342281 2.936266 9.932651 4.233656 14 C 4.599199 5.839067 2.466996 10.019264 5.690944 15 C 5.704368 6.833221 3.156384 10.327386 6.707126 16 C 4.710068 6.397475 1.304278 8.879968 5.967631 17 C 5.995474 8.000918 2.305009 7.760191 7.315943 18 C 5.206135 7.320030 1.376169 6.856137 6.510277 19 C 8.151385 10.288436 6.471240 1.163345 9.003679 20 C 5.573488 7.803275 2.454857 5.389480 6.795802 21 C 6.460422 8.717476 3.724405 4.831534 7.646229 22 C 7.173266 9.427679 4.867728 3.509034 8.248497 23 C 7.104947 9.308384 5.075074 2.592286 8.078893 24 C 6.306505 8.455399 4.238823 3.509326 7.274759 25 C 5.490394 7.664121 2.858259 4.832229 6.592975 26 C 3.957621 4.230531 4.394417 11.253337 4.541643 27 C 4.286480 4.257666 5.157168 11.402656 4.592804 28 C 5.350717 4.781403 6.512092 12.711647 5.403009 29 C 6.051374 5.254573 7.186047 13.809898 6.095226 30 C 5.823462 5.228192 6.663107 13.695452 6.055965 31 C 4.846479 4.735936 5.331369 12.482961 5.329586 32 H 2.100616 2.150656 6.333953 9.546199 1.081663 33 H 3.230938 2.150396 6.103623 12.181230 3.146720 34 H 3.242447 4.990822 1.872159 8.084274 4.356841 35 H 5.084437 6.085370 3.317765 10.924915 6.119030 36 H 6.859365 8.892599 3.348997 7.722075 8.169187 37 H 6.822546 9.040774 4.065989 5.637481 8.038230 38 H 7.993601 10.234004 5.828126 3.490047 9.040004 39 H 6.579168 8.605074 4.881076 3.490968 7.419634 40 H 5.108987 7.160999 2.511434 5.648299 6.179039 41 H 4.072618 4.328648 4.902460 10.587074 4.387715 42 H 6.988556 5.960160 8.262369 14.807791 6.902722 43 H 6.628565 5.918243 7.425753 14.614155 6.840104 44 H 3.262608 3.967645 4.052722 10.891573 4.125042 45 H 2.527141 4.201039 2.745386 9.134488 3.762452 46 H 5.590975 6.852763 2.959198 9.580328 6.575518 47 H 6.617592 7.836834 3.472901 10.541605 7.684864 48 H 6.029053 6.810070 4.157567 11.271056 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953140 2.505738 1.501881 2.481033 17 C 7.162599 4.732608 4.781330 3.914692 4.691866 18 C 6.619170 4.331634 4.226596 3.661970 4.345315 19 C 10.280043 8.883221 8.850712 8.889016 9.228088 20 C 7.320531 5.299244 5.225585 4.916118 5.463734 21 C 8.294815 6.323206 6.462130 6.129662 6.763792 22 C 9.165990 7.399218 7.522828 7.323895 7.872012 23 C 9.168645 7.597674 7.555120 7.514636 7.902947 24 C 8.297190 6.772483 6.532926 6.569594 6.831155 25 C 7.330995 5.582355 5.284285 5.209801 5.523552 26 C 3.187114 2.502819 1.520209 2.534755 3.001415 27 C 3.557229 3.558728 2.529371 3.631774 3.688152 28 C 4.185278 4.691547 3.804255 4.784204 4.697730 29 C 4.494307 5.048774 4.347008 5.135728 5.138231 30 C 4.200968 4.366715 3.844401 4.425720 4.666323 31 C 3.552308 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526304 4.801461 5.821277 34 H 4.363964 2.663329 1.921355 2.472348 3.049193 35 H 4.863312 2.745129 2.170150 1.093048 2.158217 36 H 8.080985 5.685916 5.840154 4.953272 5.697679 37 H 8.534388 6.468444 6.753667 6.299215 7.052527 38 H 9.997435 8.253887 8.482748 8.257864 8.857810 39 H 8.553825 7.242121 6.880433 7.045116 7.164634 40 H 6.797480 5.117080 4.578756 4.582209 4.736051 41 H 3.863157 3.802519 2.722929 3.875169 3.838197 42 H 5.318326 6.093918 5.431328 6.189492 6.109575 43 H 4.864515 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811292 4.225931 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772895 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428942 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705159 27 C 4.868799 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515601 7.875303 11.751340 8.693168 29 C 6.577127 8.977047 8.524010 12.809454 9.495016 30 C 5.864771 8.201849 7.933823 12.641745 9.044875 31 C 4.513984 6.830116 6.574568 11.406490 7.713096 32 H 6.758221 7.926027 7.030329 8.799360 7.104466 33 H 5.676929 7.564175 7.156224 11.192528 8.008401 34 H 2.412849 4.131834 3.108615 7.020927 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746893 2.727966 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647091 6.839883 42 H 7.644923 10.048567 9.603978 13.824590 10.567638 43 H 6.510053 8.765630 8.639020 13.542158 9.826064 44 H 3.359455 5.080233 4.953285 9.799771 6.063459 45 H 2.558975 3.872408 3.486075 8.044668 4.415513 46 H 2.756285 4.797814 4.168872 8.518039 5.050295 47 H 2.702956 4.532701 4.421028 9.433048 5.596886 48 H 3.435156 5.726859 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968025 8.999711 8.949289 7.849515 6.649639 27 C 8.627079 9.520707 9.268770 8.057585 6.989307 28 C 10.013376 10.905016 10.627661 9.395696 8.354507 29 C 10.780243 11.773018 11.622377 10.444200 9.319623 30 C 10.267451 11.363581 11.376930 10.291429 9.073738 31 C 8.911871 10.034645 10.110801 9.076655 7.824030 32 H 7.864005 8.295899 8.019429 7.269365 6.781770 33 H 9.012477 9.970212 10.029834 9.139208 8.090622 34 H 5.029978 5.920662 5.768061 4.661271 3.470930 35 H 6.797938 8.064088 8.383667 7.524512 6.151334 36 H 2.940042 4.261530 5.278849 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951736 8.568083 7.305835 6.341279 42 H 11.858813 12.839129 12.658990 11.461004 10.359978 43 H 11.003258 12.152267 12.248428 11.207985 9.956726 44 H 7.009023 8.164335 8.484998 7.726762 6.498039 45 H 5.334261 6.431819 6.740007 6.042435 4.861767 46 H 6.414794 7.393732 7.255762 6.089310 4.861983 47 H 6.811168 7.960488 8.092407 7.110131 5.798310 48 H 7.818126 8.910501 8.888984 7.764516 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507776 5.412827 6.188426 6.973849 7.048278 33 H 3.029092 3.507962 3.875451 3.858538 3.417129 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101933 36 H 7.271821 8.290020 9.587000 10.019006 9.199504 37 H 8.272370 9.073466 10.446842 11.099624 10.461873 38 H 9.975324 10.539744 11.925038 12.764316 12.310582 39 H 8.075408 8.097086 9.379279 10.520271 10.510326 40 H 5.840404 6.067581 7.410632 8.422310 8.265254 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685522 4.786147 5.491315 5.257806 47 H 4.009233 4.748977 5.679657 6.002527 5.433625 48 H 2.665101 3.207613 3.966971 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364399 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984727 4.935564 0.000000 35 H 2.822147 7.099984 4.714195 3.478507 0.000000 36 H 7.829286 8.731053 8.488421 5.171714 5.219332 37 H 9.082413 8.324420 9.186704 5.558862 6.815400 38 H 10.966861 9.044756 10.806465 6.942923 8.936757 39 H 9.374403 7.322494 9.420376 4.961589 8.060695 40 H 7.073848 6.434600 7.515180 2.703157 5.604245 41 H 3.371245 5.057970 4.092984 3.176183 4.531400 42 H 3.392061 7.731053 4.620599 6.934213 6.071462 43 H 2.137768 7.852776 3.940813 6.552824 4.572769 44 H 2.797188 5.163290 2.684543 3.641789 2.565130 45 H 4.096347 4.613392 3.793152 2.552762 3.055524 46 H 4.260153 7.309918 6.158308 2.615794 3.063792 47 H 4.433395 8.529698 6.745956 3.862673 2.517371 48 H 3.079702 7.765090 5.621471 3.717436 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732136 9.991788 7.243516 5.377684 42 H 11.087139 12.184148 13.834908 11.494847 9.443043 43 H 9.714820 11.114473 13.068560 11.478660 9.188330 44 H 5.966160 7.011622 8.965304 8.253371 6.074660 45 H 4.771181 5.428166 7.243879 6.627335 4.575108 46 H 5.814049 6.860939 8.424835 6.308773 3.967845 47 H 5.432722 7.011903 8.900546 7.515426 5.117061 48 H 6.732094 8.111674 9.907496 8.018150 5.634686 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956712 4.509638 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523866 6.455241 6.092842 4.758839 4.400456 47 H 4.916998 6.925786 6.014494 4.911580 4.844837 48 H 3.563057 5.188498 4.586301 4.420281 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717825911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173766694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2836 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000278 -0.000002999 -0.000001828 2 9 -0.000000483 -0.000001576 -0.000000935 3 9 0.000002168 0.000002618 0.000001274 4 8 0.000000705 0.000000736 0.000000391 5 7 -0.000002104 0.000000784 0.000000880 6 7 -0.000002208 0.000001410 0.000001405 7 7 -0.000002802 0.000002178 0.000001912 8 7 0.000000366 -0.000000842 -0.000000740 9 7 0.000000125 0.000001947 0.000001226 10 6 -0.000002754 0.000002301 0.000001890 11 6 -0.000002348 0.000001051 0.000001083 12 6 -0.000001396 -0.000000358 -0.000000008 13 6 -0.000000043 -0.000000159 -0.000000138 14 6 0.000000834 -0.000001218 -0.000000989 15 6 0.000002252 -0.000001147 -0.000001149 16 6 0.000000500 -0.000001742 -0.000001048 17 6 -0.000000349 -0.000002567 -0.000001581 18 6 0.000000015 -0.000001389 -0.000000841 19 6 0.000000001 0.000001459 0.000000790 20 6 0.000000013 -0.000000660 -0.000000544 21 6 -0.000000671 -0.000001115 -0.000000482 22 6 -0.000000629 -0.000000425 -0.000000161 23 6 0.000000138 0.000000649 0.000000419 24 6 0.000000776 0.000001092 0.000000669 25 6 0.000000793 0.000000418 0.000000131 26 6 0.000000533 0.000000144 0.000000029 27 6 0.000001199 0.000001233 0.000000615 28 6 0.000001360 0.000001652 0.000000737 29 6 0.000001171 0.000000855 0.000000343 30 6 0.000000456 -0.000000222 -0.000000171 31 6 0.000000108 -0.000000486 -0.000000422 32 1 -0.000002995 0.000003046 0.000002503 33 1 -0.000002287 0.000000728 0.000000859 34 1 0.000000553 0.000000458 0.000000178 35 1 0.000000359 -0.000001973 -0.000001321 36 1 -0.000000735 -0.000003136 -0.000001885 37 1 -0.000001315 -0.000001912 -0.000000955 38 1 -0.000001248 -0.000000702 -0.000000239 39 1 0.000001360 0.000001945 0.000000969 40 1 0.000001344 0.000000704 0.000000206 41 1 0.000001463 0.000001844 0.000000919 42 1 0.000001364 0.000001153 0.000000499 43 1 0.000000160 -0.000000807 -0.000000536 44 1 -0.000001846 -0.000001012 -0.000000287 45 1 -0.000001683 -0.000000656 -0.000000103 46 1 0.000002724 -0.000000424 -0.000000757 47 1 0.000002734 -0.000001921 -0.000001720 48 1 0.000002599 -0.000000955 -0.000001087 ------------------------------------------------------------------- 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 0.000000137 RMS 0.000000031 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 75 DE= -3.18D-11 DEPred=-9.48D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00290 0.00327 0.00454 0.00736 Eigenvalues --- 0.00868 0.00966 0.01507 0.01599 0.01656 Eigenvalues --- 0.01810 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02285 0.02294 0.02433 Eigenvalues --- 0.02491 0.02600 0.02938 0.03392 0.04683 Eigenvalues --- 0.04824 0.04901 0.05280 0.05499 0.05567 Eigenvalues --- 0.05636 0.06058 0.06382 0.06741 0.07303 Eigenvalues --- 0.07345 0.08471 0.08510 0.09361 0.12764 Eigenvalues --- 0.15290 0.15686 0.15805 0.15919 0.15983 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16028 0.16100 0.16163 0.17086 0.18568 Eigenvalues --- 0.19327 0.20618 0.21338 0.22010 0.22121 Eigenvalues --- 0.22620 0.22957 0.23430 0.23739 0.23982 Eigenvalues --- 0.24308 0.24735 0.24952 0.24985 0.25049 Eigenvalues --- 0.25214 0.25526 0.25830 0.26101 0.27464 Eigenvalues --- 0.28022 0.29632 0.29762 0.30201 0.30629 Eigenvalues --- 0.31859 0.33650 0.34389 0.34471 0.34586 Eigenvalues --- 0.34607 0.34828 0.34902 0.34997 0.35297 Eigenvalues --- 0.35363 0.35389 0.35421 0.35433 0.35455 Eigenvalues --- 0.35669 0.35918 0.36041 0.36665 0.37229 Eigenvalues --- 0.40936 0.41414 0.42290 0.42364 0.42829 Eigenvalues --- 0.42988 0.43829 0.45379 0.46288 0.46620 Eigenvalues --- 0.46853 0.46999 0.47191 0.47386 0.47757 Eigenvalues --- 0.48055 0.48327 0.49487 0.51578 0.52303 Eigenvalues --- 0.52937 0.54223 0.54675 0.56016 0.59449 Eigenvalues --- 0.64038 0.67605 1.25809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.97247027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33846471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 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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=-7.797106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706138 2 9 0 -2.014574 10.796683 2.824240 3 9 0 2.463399 9.476727 0.053995 4 8 0 1.049183 8.394203 4.507036 5 7 0 1.083141 11.159724 5.095713 6 7 0 2.108401 10.875176 5.925210 7 7 0 2.701525 12.489226 4.454495 8 7 0 -0.529408 7.361511 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051157 11.699289 5.502525 11 6 0 1.454757 12.114423 4.224615 12 6 0 -0.144500 10.404040 5.144508 13 6 0 -0.084155 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372471 15 6 0 -1.376578 7.099663 3.447252 16 6 0 -1.519661 7.874145 5.799958 17 6 0 -2.201431 7.296644 8.061835 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736827 11.211174 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089849 6.417447 10.052385 22 6 0 0.857293 5.853078 10.892011 23 6 0 2.034608 5.316327 10.349438 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295248 5.915031 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033167 28 6 0 1.350283 9.800751 0.738567 29 6 0 0.393808 10.599933 0.128335 30 6 0 -0.749698 10.926432 0.851600 31 6 0 -0.894280 10.448271 2.144983 32 1 0 4.024242 11.735298 5.973487 33 1 0 0.793888 12.501146 3.462033 34 1 0 0.850296 7.942218 5.352174 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739561 7.104301 8.979497 37 1 0 -0.985711 6.851969 10.484578 38 1 0 0.697500 5.832643 11.965094 39 1 0 3.163991 4.935045 8.549194 40 1 0 1.454698 5.937308 7.061545 41 1 0 1.972476 8.706361 2.480774 42 1 0 0.542969 10.955977 -0.885303 43 1 0 -1.530236 11.547967 0.425600 44 1 0 -0.974819 11.057156 4.873909 45 1 0 -0.276669 10.078845 6.177617 46 1 0 -0.498257 6.482902 3.650939 47 1 0 -2.273624 6.494580 3.601254 48 1 0 -1.346446 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414150 3.858397 5.491494 2.827685 0.000000 6 N 5.917567 5.159564 6.045895 3.047686 1.349144 7 N 7.604055 5.269158 5.338189 4.416131 2.190412 8 N 2.553796 5.229277 7.394591 2.727142 4.351251 9 N 9.344871 12.619550 13.023937 8.918963 10.073600 10 C 7.198119 5.800822 5.913689 3.990300 2.080796 11 C 6.559108 3.966580 5.036752 3.752905 1.344753 12 C 4.052499 3.005826 5.794339 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474860 14 C 2.853971 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648898 2.946742 5.025110 16 C 1.735309 4.200127 7.172805 2.922510 4.250361 17 C 1.714951 6.302189 9.520447 4.940417 5.874494 18 C 2.541750 6.310325 8.754660 4.026180 5.293008 19 C 8.184145 11.505255 12.134861 7.886121 9.076842 20 C 3.979980 7.583740 9.424505 4.683724 5.987620 21 C 4.700482 8.667661 10.763181 5.996319 6.959431 22 C 6.075093 9.888163 11.540061 6.874739 7.861842 23 C 6.759628 10.151787 11.112558 6.676679 7.915314 24 C 6.290320 9.249855 9.821584 5.529566 7.076165 25 C 4.973020 7.936082 8.907322 4.400380 6.065010 26 C 5.254783 2.375997 3.627857 2.357634 2.958369 27 C 6.423553 3.626454 2.351176 2.647218 3.572772 28 C 7.602478 4.082177 1.346350 4.033658 4.571968 29 C 7.848389 3.620348 2.355913 4.946493 5.046127 30 C 6.926493 2.346925 3.614112 4.796912 4.628846 31 C 5.593852 1.355670 4.073099 3.684500 3.622591 32 H 7.992780 6.875031 6.525163 4.707905 3.122795 33 H 6.729559 3.346555 4.852742 4.245490 2.133539 34 H 4.077372 4.769266 5.746957 0.978828 3.236098 35 H 2.858916 2.265077 6.244357 3.361191 4.105574 36 H 2.451071 7.214325 10.600179 6.001777 6.792885 37 H 4.426912 8.677563 11.295255 6.500022 7.202553 38 H 6.776695 10.749523 12.580621 7.893535 8.701431 39 H 7.115675 9.692855 9.658474 5.725140 7.416407 40 H 4.911197 7.321484 7.915221 3.567393 5.592511 41 H 6.561699 4.514862 2.593015 2.248477 3.694294 42 H 8.887209 4.508560 2.599714 5.991349 6.008814 43 H 7.368383 2.559783 4.514116 5.766954 5.365672 44 H 4.108970 2.313024 6.127861 3.364892 2.072418 45 H 3.472621 3.844573 6.735672 2.717857 2.046436 46 H 4.221852 4.646649 5.538267 2.603947 5.144011 47 H 3.518541 4.379377 6.626888 3.933199 5.938421 48 H 4.646039 3.475290 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428073 6.389132 0.000000 9 N 9.080881 11.158371 7.616916 0.000000 10 C 1.321595 1.358164 5.708367 9.846240 0.000000 11 C 2.203407 1.322025 5.621228 11.238212 2.086595 12 C 2.430437 3.594993 3.343563 9.958880 3.466709 13 C 3.268520 4.342277 2.936266 9.932652 4.233657 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704371 6.833217 3.156387 10.327393 6.707126 16 C 4.710064 6.397472 1.304278 8.879969 5.967627 17 C 5.995474 8.000924 2.305009 7.760191 7.315944 18 C 5.206129 7.320025 1.376169 6.856138 6.510270 19 C 8.151368 10.288411 6.471241 1.163345 9.003654 20 C 5.573478 7.803264 2.454857 5.389480 6.795788 21 C 6.460435 8.717490 3.724408 4.831534 7.646241 22 C 7.173274 9.427686 4.867730 3.509034 8.248502 23 C 7.104931 9.308362 5.075075 2.592286 8.078870 24 C 6.306467 8.455352 4.238822 3.509326 7.274711 25 C 5.490356 7.664076 2.858257 4.832229 6.592928 26 C 3.957632 4.230533 4.394417 11.253338 4.541652 27 C 4.286498 4.257667 5.157166 11.402657 4.592818 28 C 5.350737 4.781409 6.512091 12.711648 5.403028 29 C 6.051392 5.254584 7.186047 13.809898 6.095245 30 C 5.823475 5.228204 6.663108 13.695452 6.055981 31 C 4.846489 4.735943 5.331370 12.482961 5.329597 32 H 2.100616 2.150656 6.333940 9.546165 1.081664 33 H 3.230938 2.150396 6.103617 12.181214 3.146720 34 H 3.242443 4.990807 1.872159 8.084275 4.356831 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859366 8.892608 3.348997 7.722078 8.169190 37 H 6.822578 9.040811 4.065994 5.637479 8.038263 38 H 7.993621 10.234026 5.828129 3.490046 9.040024 39 H 6.579112 8.605003 4.881073 3.490969 7.419563 40 H 5.108926 7.160930 2.511430 5.648299 6.178968 41 H 4.072636 4.328643 4.902458 10.587075 4.387727 42 H 6.988575 5.960173 8.262369 14.807791 6.902743 43 H 6.628577 5.918257 7.425753 14.614155 6.840119 44 H 3.262605 3.967649 4.052724 10.891570 4.125043 45 H 2.527136 4.201039 2.745383 9.134484 3.762449 46 H 5.590978 6.852753 2.959202 9.580338 6.575515 47 H 6.617593 7.836830 3.472903 10.541611 7.684863 48 H 6.029060 6.810068 4.157570 11.271064 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732618 4.781334 3.914692 4.691862 18 C 6.619169 4.331639 4.226599 3.661970 4.345316 19 C 10.280026 8.883219 8.850713 8.889018 9.228094 20 C 7.320525 5.299246 5.225587 4.916119 5.463737 21 C 8.294832 6.323224 6.462142 6.129666 6.763791 22 C 9.166001 7.399232 7.522837 7.323898 7.872013 23 C 9.168631 7.597673 7.555121 7.514637 7.902952 24 C 8.297153 6.772466 6.532918 6.569593 6.831164 25 C 7.330959 5.582337 5.284275 5.209799 5.523561 26 C 3.187110 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688147 28 C 4.185275 4.691550 3.804255 4.784202 4.697725 29 C 4.494309 5.048776 4.347008 5.135727 5.138226 30 C 4.200973 4.366716 3.844401 4.425720 4.666320 31 C 3.552311 3.092131 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526295 4.801458 5.821267 34 H 4.363950 2.663327 1.921355 2.472348 3.049196 35 H 4.863314 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685927 5.840159 4.953271 5.697674 37 H 8.534427 6.468477 6.753687 6.299222 7.052524 38 H 9.997460 8.253910 8.482762 8.257869 8.857809 39 H 8.553767 7.242092 6.880417 7.045114 7.164646 40 H 6.797421 5.117046 4.578734 4.582205 4.736065 41 H 3.863146 3.802522 2.722929 3.875166 3.838192 42 H 5.318329 6.093920 5.431328 6.189491 6.109570 43 H 4.864522 5.049448 4.694522 5.099555 5.379722 44 H 2.728047 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181710 2.753117 4.188104 46 H 5.988105 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507581 2.172296 1.092948 48 H 5.768985 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202178 6.705161 27 C 4.868797 7.214355 6.516003 10.419263 7.308580 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577127 8.977049 8.524011 12.809454 9.495017 30 C 5.864772 8.201852 7.933825 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758215 7.926024 7.030318 8.799328 7.104448 33 H 5.676930 7.564189 7.156227 11.192514 8.008399 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647092 6.839883 42 H 7.644923 10.048568 9.603979 13.824590 10.567639 43 H 6.510055 8.765635 8.639023 13.542158 9.826066 44 H 3.359461 5.080246 4.953292 9.799769 6.063462 45 H 2.558975 3.872418 3.486079 8.044665 4.415514 46 H 2.756285 4.797810 4.168874 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726855 5.396926 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949290 7.849506 6.649630 27 C 8.627090 9.520716 9.268770 8.057575 6.989296 28 C 10.013387 10.905026 10.627662 9.395686 8.354496 29 C 10.780254 11.773027 11.622378 10.444191 9.319613 30 C 10.267462 11.363590 11.376931 10.291421 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824022 32 H 7.864012 8.295900 8.019400 7.269310 6.781718 33 H 9.012497 9.970225 10.029823 9.139174 8.090590 34 H 5.029988 5.920671 5.768063 4.661263 3.470919 35 H 6.797941 8.064090 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174447 8.951746 8.568084 7.305825 6.341267 42 H 11.858824 12.839139 12.658991 11.460995 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956718 44 H 7.009042 8.164350 8.484998 7.726747 6.498024 45 H 5.334281 6.431833 6.740005 6.042418 4.861747 46 H 6.414795 7.393735 7.255770 6.089323 4.861995 47 H 6.811160 7.960483 8.092412 7.110144 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507787 5.412845 6.188450 6.973873 7.048296 33 H 3.029078 3.507942 3.875432 3.858526 3.417125 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272390 9.073485 10.446861 11.099643 10.461893 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075391 8.097067 9.379261 10.520254 10.510310 40 H 5.840383 6.067558 7.410611 8.422290 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960108 4.030724 45 H 3.453170 4.465140 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002524 5.433623 48 H 2.665100 3.207609 3.966966 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364412 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984718 4.935548 0.000000 35 H 2.822148 7.099984 4.714199 3.478506 0.000000 36 H 7.829290 8.731051 8.488439 5.171717 5.219331 37 H 9.082433 8.324450 9.186746 5.558879 6.815407 38 H 10.966876 9.044772 10.806491 6.942936 8.936761 39 H 9.374387 7.322413 9.420322 4.961573 8.060690 40 H 7.073830 6.434525 7.515126 2.703131 5.604241 41 H 3.371245 5.057988 4.092961 3.176183 4.531398 42 H 3.392061 7.731080 4.620588 6.934213 6.071462 43 H 2.137768 7.852793 3.940816 6.552823 4.572771 44 H 2.797189 5.163289 2.684553 3.641788 2.565133 45 H 4.096347 4.613388 3.793156 2.552760 3.055520 46 H 4.260151 7.309917 6.158293 2.615798 3.063792 47 H 4.433395 8.529697 6.745950 3.862674 2.517371 48 H 3.079701 7.765096 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991803 7.243497 5.377659 42 H 11.087141 12.184167 13.834924 11.494830 9.443023 43 H 9.714824 11.114493 13.068575 11.478645 9.188314 44 H 5.966174 7.011656 8.965327 8.253345 6.074632 45 H 4.771192 5.428202 7.243902 6.627307 4.575073 46 H 5.814044 6.860936 8.424835 6.308789 3.967864 47 H 5.432711 7.011889 8.900536 7.515445 5.117084 48 H 6.732089 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956714 4.509639 0.000000 45 H 4.539715 7.164217 6.067574 1.773178 0.000000 46 H 3.523858 6.455233 6.092838 4.758841 4.400455 47 H 4.916992 6.925782 6.014494 4.911583 4.844835 48 H 3.563054 5.188493 4.586298 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717067227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173008135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2131 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2822 1528. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000003045 -0.000001891 2 9 -0.000000446 -0.000001615 -0.000000921 3 9 0.000002157 0.000002640 0.000001266 4 8 0.000000654 0.000000733 0.000000286 5 7 -0.000002175 0.000000898 0.000000604 6 7 -0.000002029 0.000001353 0.000001434 7 7 -0.000002971 0.000002058 0.000001844 8 7 0.000000446 -0.000000867 -0.000000700 9 7 0.000000127 0.000001950 0.000001224 10 6 -0.000002658 0.000002331 0.000002008 11 6 -0.000002325 0.000001206 0.000001231 12 6 -0.000001505 -0.000000515 -0.000000033 13 6 0.000000199 -0.000000112 -0.000000164 14 6 0.000000756 -0.000001325 -0.000000897 15 6 0.000002301 -0.000001085 -0.000001086 16 6 0.000000196 -0.000001588 -0.000001222 17 6 -0.000000403 -0.000002497 -0.000001653 18 6 -0.000000018 -0.000001479 -0.000000654 19 6 0.000000086 0.000001399 0.000000846 20 6 0.000000044 -0.000000680 -0.000000377 21 6 -0.000000704 -0.000001042 -0.000000644 22 6 -0.000000592 -0.000000413 -0.000000168 23 6 0.000000020 0.000000703 0.000000491 24 6 0.000000781 0.000001074 0.000000535 25 6 0.000000759 0.000000383 0.000000131 26 6 0.000000491 0.000000197 0.000000022 27 6 0.000001235 0.000001274 0.000000543 28 6 0.000001376 0.000001582 0.000000880 29 6 0.000001173 0.000000878 0.000000299 30 6 0.000000497 -0.000000213 -0.000000244 31 6 0.000000056 -0.000000525 -0.000000273 32 1 -0.000003004 0.000003056 0.000002486 33 1 -0.000002264 0.000000685 0.000000923 34 1 0.000000585 0.000000395 0.000000281 35 1 0.000000341 -0.000001963 -0.000001334 36 1 -0.000000646 -0.000003157 -0.000001877 37 1 -0.000001287 -0.000001876 -0.000000976 38 1 -0.000001230 -0.000000681 -0.000000222 39 1 0.000001366 0.000001901 0.000000975 40 1 0.000001318 0.000000691 0.000000182 41 1 0.000001435 0.000001863 0.000000908 42 1 0.000001358 0.000001160 0.000000497 43 1 0.000000139 -0.000000800 -0.000000544 44 1 -0.000001842 -0.000000997 -0.000000377 45 1 -0.000001712 -0.000000601 -0.000000043 46 1 0.000002708 -0.000000432 -0.000000773 47 1 0.000002723 -0.000001945 -0.000001737 48 1 0.000002599 -0.000000957 -0.000001086 ------------------------------------------------------------------- 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 0.000000262 RMS 0.000000045 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 76 DE= 2.27D-11 DEPred=-7.80D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00302 0.00347 0.00499 0.00662 Eigenvalues --- 0.00876 0.00970 0.01513 0.01610 0.01656 Eigenvalues --- 0.01810 0.01906 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 0.02234 Eigenvalues --- 0.02239 0.02242 0.02288 0.02297 0.02432 Eigenvalues --- 0.02492 0.02621 0.02936 0.03392 0.04686 Eigenvalues --- 0.04826 0.04915 0.05276 0.05488 0.05562 Eigenvalues --- 0.05636 0.06052 0.06418 0.06724 0.07245 Eigenvalues --- 0.07335 0.08482 0.08489 0.09358 0.12738 Eigenvalues --- 0.15165 0.15675 0.15786 0.15910 0.15983 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16027 0.16102 0.16154 0.17014 0.18553 Eigenvalues --- 0.19282 0.20698 0.21324 0.22010 0.22165 Eigenvalues --- 0.22689 0.22962 0.23415 0.23740 0.23974 Eigenvalues --- 0.24316 0.24734 0.24959 0.24978 0.25053 Eigenvalues --- 0.25221 0.25539 0.25833 0.26098 0.27369 Eigenvalues --- 0.27911 0.29609 0.29754 0.30195 0.30605 Eigenvalues --- 0.31906 0.33660 0.34382 0.34473 0.34586 Eigenvalues --- 0.34613 0.34822 0.34896 0.34988 0.35296 Eigenvalues --- 0.35362 0.35390 0.35421 0.35432 0.35454 Eigenvalues --- 0.35669 0.35919 0.36037 0.36657 0.37230 Eigenvalues --- 0.40857 0.41441 0.42294 0.42322 0.42776 Eigenvalues --- 0.42954 0.43772 0.45378 0.46311 0.46593 Eigenvalues --- 0.46848 0.47004 0.47197 0.47347 0.47764 Eigenvalues --- 0.48056 0.48286 0.49524 0.51478 0.52280 Eigenvalues --- 0.53037 0.54243 0.54768 0.56025 0.59455 Eigenvalues --- 0.63859 0.67586 1.25768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.31433303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41365930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.00000 3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.005599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995474 7.984136 6.706141 2 9 0 -2.014575 10.796672 2.824238 3 9 0 2.463413 9.476742 0.054004 4 8 0 1.049186 8.394201 4.507039 5 7 0 1.083133 11.159729 5.095710 6 7 0 2.108402 10.875182 5.925195 7 7 0 2.701500 12.489252 4.454492 8 7 0 -0.529408 7.361504 6.476527 9 7 0 3.815038 4.264632 11.912755 10 6 0 3.051148 11.699307 5.502510 11 6 0 1.454734 12.114441 4.224619 12 6 0 -0.144502 10.404036 5.144508 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387670 8.321919 4.372469 15 6 0 -1.376568 7.099656 3.447252 16 6 0 -1.519659 7.874142 5.799957 17 6 0 -2.201427 7.296655 8.061839 18 6 0 -0.888153 7.035746 7.764558 19 6 0 3.016164 4.736811 11.211171 20 6 0 0.111804 6.450758 8.664154 21 6 0 -0.089834 6.417475 10.052388 22 6 0 0.857306 5.853101 10.892013 23 6 0 2.034604 5.316316 10.349436 24 6 0 2.251947 5.351315 8.964665 25 6 0 1.295232 5.914996 8.134221 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203454 9.323690 2.033172 28 6 0 1.350292 9.800759 0.738573 29 6 0 0.393816 10.599938 0.128339 30 6 0 -0.749693 10.926430 0.851602 31 6 0 -0.894277 10.448266 2.144983 32 1 0 4.024237 11.735320 5.973464 33 1 0 0.793854 12.501165 3.462047 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242558 8.956600 4.125282 36 1 0 -2.739555 7.104316 8.979503 37 1 0 -0.985683 6.852023 10.484583 38 1 0 0.697525 5.832689 11.965098 39 1 0 3.163959 4.934979 8.549187 40 1 0 1.454670 5.937252 7.061539 41 1 0 1.972485 8.706369 2.480781 42 1 0 0.542978 10.955984 -0.885297 43 1 0 -1.530233 11.547962 0.425600 44 1 0 -0.974826 11.057147 4.873910 45 1 0 -0.276669 10.078842 6.177619 46 1 0 -0.498247 6.482897 3.650943 47 1 0 -2.273614 6.494571 3.601252 48 1 0 -1.346433 7.412659 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893024 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622064 4.241499 4.795983 0.000000 5 N 5.414140 3.858392 5.491486 2.827690 0.000000 6 N 5.917565 5.159558 6.045871 3.047683 1.349144 7 N 7.604045 5.269147 5.338182 4.416145 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351259 9 N 9.344871 12.619551 13.023937 8.918963 10.073617 10 C 7.198115 5.800814 5.913666 3.990306 2.080796 11 C 6.559094 3.966571 5.036757 3.752921 1.344753 12 C 4.052487 3.005826 5.794336 2.422952 1.442408 13 C 4.016687 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744798 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200123 7.172807 2.922510 4.250362 17 C 1.714952 6.302182 9.520448 4.940414 5.874487 18 C 2.541750 6.310321 8.754661 4.026179 5.293010 19 C 8.184144 11.505255 12.134861 7.886120 9.076858 20 C 3.979980 7.583737 9.424506 4.683722 5.987627 21 C 4.700483 8.667649 10.763171 5.996308 6.959417 22 C 6.075093 9.888154 11.540052 6.874729 7.861834 23 C 6.759627 10.151786 11.112558 6.676678 7.915328 24 C 6.290318 9.249863 9.821595 5.529576 7.076200 25 C 4.973018 7.936089 8.907333 4.400392 6.065044 26 C 5.254779 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647218 3.572766 28 C 7.602477 4.082177 1.346350 4.033659 4.571960 29 C 7.848387 3.620348 2.355913 4.946493 5.046117 30 C 6.926489 2.346925 3.614112 4.796912 4.628837 31 C 5.593846 1.355670 4.073099 3.684500 3.622584 32 H 7.992780 6.875022 6.525132 4.707908 3.122795 33 H 6.729539 3.346545 4.852764 4.245510 2.133539 34 H 4.077370 4.769266 5.746958 0.978828 3.236107 35 H 2.858916 2.265073 6.244358 3.361191 4.105573 36 H 2.451072 7.214317 10.600179 6.001774 6.792875 37 H 4.426914 8.677543 11.295237 6.500002 7.202519 38 H 6.776696 10.749509 12.580606 7.893520 8.701411 39 H 7.115672 9.692868 9.658494 5.725158 7.416458 40 H 4.911194 7.321499 7.915245 3.567420 5.592566 41 H 6.561700 4.514862 2.593015 2.248478 3.694290 42 H 8.887207 4.508560 2.599714 5.991349 6.008804 43 H 7.368377 2.559783 4.514116 5.766954 5.365663 44 H 4.108952 2.313024 6.127859 3.364892 2.072417 45 H 3.472611 3.844575 6.735668 2.717856 2.046437 46 H 4.221859 4.646649 5.538277 2.603946 5.144014 47 H 3.518553 4.379375 6.626895 3.933198 5.938422 48 H 4.646046 3.475290 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428085 6.389145 0.000000 9 N 9.080905 11.158405 7.616915 0.000000 10 C 1.321595 1.358164 5.708381 9.846276 0.000000 11 C 2.203407 1.322025 5.621238 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958885 3.466709 13 C 3.268516 4.342281 2.936266 9.932652 4.233657 14 C 4.599199 5.839067 2.466996 10.019264 5.690945 15 C 5.704369 6.833221 3.156383 10.327384 6.707127 16 C 4.710070 6.397476 1.304278 8.879968 5.967633 17 C 5.995476 8.000919 2.305009 7.760191 7.315945 18 C 5.206138 7.320032 1.376169 6.856137 6.510281 19 C 8.151391 10.288443 6.471240 1.163345 9.003687 20 C 5.573493 7.803280 2.454857 5.389480 6.795807 21 C 6.460427 8.717480 3.724405 4.831534 7.646235 22 C 7.173271 9.427684 4.867728 3.509034 8.248504 23 C 7.104952 9.308390 5.075074 2.592286 8.078900 24 C 6.306511 8.455406 4.238823 3.509326 7.274767 25 C 5.490400 7.664127 2.858259 4.832229 6.592981 26 C 3.957620 4.230530 4.394417 11.253338 4.541642 27 C 4.286479 4.257665 5.157168 11.402657 4.592803 28 C 5.350716 4.781402 6.512093 12.711648 5.403007 29 C 6.051372 5.254570 7.186048 13.809898 6.095223 30 C 5.823460 5.228189 6.663107 13.695452 6.055963 31 C 4.846477 4.735933 5.331369 12.482961 5.329584 32 H 2.100616 2.150656 6.333957 9.546209 1.081663 33 H 3.230938 2.150396 6.103624 12.181235 3.146720 34 H 3.242449 4.990824 1.872159 8.084274 4.356843 35 H 5.084437 6.085368 3.317765 10.924914 6.119029 36 H 6.859366 8.892599 3.348997 7.722075 8.169189 37 H 6.822550 9.040777 4.065989 5.637480 8.038234 38 H 7.993606 10.234010 5.828126 3.490047 9.040011 39 H 6.579175 8.605081 4.881076 3.490968 7.419643 40 H 5.108992 7.161004 2.511434 5.648299 6.179045 41 H 4.072617 4.328648 4.902460 10.587075 4.387715 42 H 6.988554 5.960157 8.262370 14.807791 6.902719 43 H 6.628563 5.918239 7.425753 14.614155 6.840101 44 H 3.262608 3.967645 4.052722 10.891574 4.125042 45 H 2.527141 4.201039 2.745386 9.134489 3.762452 46 H 5.590976 6.852764 2.959197 9.580326 6.575519 47 H 6.617593 7.836834 3.472900 10.541603 7.684865 48 H 6.029053 6.810069 4.157566 11.271054 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953140 2.505737 1.501881 2.481033 17 C 7.162599 4.732608 4.781329 3.914692 4.691866 18 C 6.619171 4.331634 4.226596 3.661970 4.345315 19 C 10.280048 8.883223 8.850713 8.889016 9.228086 20 C 7.320534 5.299245 5.225585 4.916118 5.463734 21 C 8.294818 6.323207 6.462130 6.129662 6.763791 22 C 9.165994 7.399219 7.522828 7.323895 7.872011 23 C 9.168650 7.597676 7.555121 7.514635 7.902945 24 C 8.297195 6.772485 6.532927 6.569593 6.831154 25 C 7.330999 5.582356 5.284286 5.209800 5.523551 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557229 3.558728 2.529371 3.631774 3.688152 28 C 4.185278 4.691547 3.804255 4.784204 4.697730 29 C 4.494305 5.048774 4.347008 5.135728 5.138231 30 C 4.200966 4.366715 3.844401 4.425720 4.666323 31 C 3.552306 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595698 7.552471 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363966 2.663329 1.921355 2.472348 3.049193 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080985 5.685915 5.840154 4.953272 5.697679 37 H 8.534390 6.468445 6.753667 6.299216 7.052527 38 H 9.997439 8.253889 8.482748 8.257864 8.857809 39 H 8.553830 7.242122 6.880433 7.045116 7.164632 40 H 6.797484 5.117081 4.578756 4.582208 4.736050 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318324 6.093917 5.431328 6.189492 6.109575 43 H 4.864511 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988116 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705159 27 C 4.868799 7.214354 6.516002 10.419263 7.308580 28 C 6.129118 8.515601 7.875303 11.751340 8.693169 29 C 6.577127 8.977047 8.524010 12.809454 9.495017 30 C 5.864770 8.201848 7.933823 12.641746 9.044876 31 C 4.513984 6.830115 6.574568 11.406491 7.713096 32 H 6.758223 7.926030 7.030333 8.799370 7.104472 33 H 5.676928 7.564174 7.156225 11.192533 8.008404 34 H 2.412850 4.131834 3.108615 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236388 9.647091 6.839884 42 H 7.644923 10.048567 9.603978 13.824591 10.567638 43 H 6.510053 8.765630 8.639020 13.542158 9.826064 44 H 3.359454 5.080231 4.953285 9.799772 6.063459 45 H 2.558975 3.872408 3.486076 8.044669 4.415513 46 H 2.756285 4.797814 4.168872 8.518037 5.050294 47 H 2.702956 4.532701 4.421028 9.433046 5.596884 48 H 3.435156 5.726859 5.396925 10.189355 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968025 8.999711 8.949290 7.849515 6.649640 27 C 8.627079 9.520707 9.268770 8.057585 6.989307 28 C 10.013377 10.905016 10.627662 9.395696 8.354508 29 C 10.780244 11.773018 11.622378 10.444201 9.319623 30 C 10.267451 11.363581 11.376931 10.291430 9.073739 31 C 8.911871 10.034646 10.110801 9.076656 7.824031 32 H 7.864011 8.295907 8.019438 7.269374 6.781778 33 H 9.012480 9.970215 10.029838 9.139212 8.090625 34 H 5.029978 5.920663 5.768062 4.661271 3.470930 35 H 6.797938 8.064088 8.383668 7.524512 6.151334 36 H 2.940043 4.261531 5.278850 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174438 8.951737 8.568084 7.305836 6.341280 42 H 11.858814 12.839130 12.658990 11.461005 10.359979 43 H 11.003258 12.152267 12.248429 11.207986 9.956727 44 H 7.009023 8.164336 8.484999 7.726762 6.498039 45 H 5.334262 6.431820 6.740008 6.042436 4.861767 46 H 6.414793 7.393731 7.255760 6.089309 4.861981 47 H 6.811167 7.960487 8.092405 7.110129 5.798309 48 H 7.818126 8.910500 8.888983 7.764514 6.488347 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507775 5.412825 6.188423 6.973846 7.048275 33 H 3.029092 3.507963 3.875452 3.858536 3.417126 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048045 5.009089 5.062269 4.101933 36 H 7.271820 8.290020 9.587000 10.019006 9.199504 37 H 8.272370 9.073466 10.446843 11.099624 10.461873 38 H 9.975324 10.539744 11.925039 12.764316 12.310582 39 H 8.075408 8.097086 9.379279 10.520272 10.510327 40 H 5.840404 6.067582 7.410633 8.422310 8.265255 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685522 4.786148 5.491315 5.257806 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283603 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984730 4.935565 0.000000 35 H 2.822146 7.099984 4.714193 3.478507 0.000000 36 H 7.829285 8.731056 8.488420 5.171714 5.219332 37 H 9.082413 8.324426 9.186706 5.558862 6.815401 38 H 10.966861 9.044763 10.806468 6.942924 8.936758 39 H 9.374403 7.322503 9.420380 4.961589 8.060694 40 H 7.073848 6.434607 7.515183 2.703158 5.604245 41 H 3.371245 5.057970 4.092986 3.176184 4.531400 42 H 3.392061 7.731050 4.620598 6.934214 6.071462 43 H 2.137768 7.852772 3.940810 6.552824 4.572768 44 H 2.797188 5.163290 2.684543 3.641789 2.565129 45 H 4.096347 4.613392 3.793152 2.552762 3.055525 46 H 4.260153 7.309919 6.158308 2.615794 3.063792 47 H 4.433395 8.529699 6.745955 3.862672 2.517371 48 H 3.079703 7.765090 5.621470 3.717435 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732136 9.991789 7.243517 5.377685 42 H 11.087139 12.184148 13.834909 11.494848 9.443043 43 H 9.714819 11.114473 13.068561 11.478661 9.188330 44 H 5.966157 7.011622 8.965304 8.253372 6.074661 45 H 4.771180 5.428167 7.243880 6.627336 4.575109 46 H 5.814049 6.860938 8.424834 6.308771 3.967843 47 H 5.432722 7.011903 8.900544 7.515424 5.117059 48 H 6.732095 8.111674 9.907495 8.018149 5.634685 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509638 0.000000 45 H 4.539712 7.164215 6.067574 1.773178 0.000000 46 H 3.523866 6.455241 6.092842 4.758838 4.400455 47 H 4.916998 6.925786 6.014494 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420281 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717342236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173283003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000291 -0.000003002 -0.000001832 2 9 -0.000000495 -0.000001570 -0.000000949 3 9 0.000002165 0.000002620 0.000001272 4 8 0.000000677 0.000000760 0.000000361 5 7 -0.000002123 0.000000726 0.000000939 6 7 -0.000002238 0.000001456 0.000001310 7 7 -0.000002708 0.000002224 0.000001951 8 7 0.000000369 -0.000000852 -0.000000736 9 7 0.000000104 0.000001963 0.000001207 10 6 -0.000002760 0.000002274 0.000001908 11 6 -0.000002386 0.000000986 0.000001102 12 6 -0.000001372 -0.000000344 0.000000009 13 6 -0.000000007 -0.000000120 -0.000000142 14 6 0.000000809 -0.000001244 -0.000000983 15 6 0.000002270 -0.000001134 -0.000001141 16 6 0.000000524 -0.000001749 -0.000001008 17 6 -0.000000378 -0.000002559 -0.000001583 18 6 0.000000033 -0.000001369 -0.000000908 19 6 0.000000072 0.000001412 0.000000851 20 6 0.000000021 -0.000000668 -0.000000521 21 6 -0.000000703 -0.000001096 -0.000000494 22 6 -0.000000641 -0.000000422 -0.000000148 23 6 0.000000129 0.000000657 0.000000421 24 6 0.000000779 0.000001097 0.000000629 25 6 0.000000794 0.000000416 0.000000103 26 6 0.000000531 0.000000141 0.000000044 27 6 0.000001180 0.000001240 0.000000624 28 6 0.000001380 0.000001638 0.000000745 29 6 0.000001152 0.000000862 0.000000345 30 6 0.000000454 -0.000000220 -0.000000174 31 6 0.000000138 -0.000000500 -0.000000415 32 1 -0.000002997 0.000003052 0.000002495 33 1 -0.000002314 0.000000740 0.000000825 34 1 0.000000550 0.000000448 0.000000185 35 1 0.000000358 -0.000001982 -0.000001322 36 1 -0.000000730 -0.000003141 -0.000001876 37 1 -0.000001313 -0.000001912 -0.000000962 38 1 -0.000001250 -0.000000703 -0.000000225 39 1 0.000001366 0.000001944 0.000000969 40 1 0.000001335 0.000000711 0.000000215 41 1 0.000001466 0.000001840 0.000000919 42 1 0.000001365 0.000001154 0.000000496 43 1 0.000000162 -0.000000807 -0.000000538 44 1 -0.000001838 -0.000001018 -0.000000286 45 1 -0.000001681 -0.000000640 -0.000000116 46 1 0.000002717 -0.000000425 -0.000000759 47 1 0.000002728 -0.000001926 -0.000001722 48 1 0.000002598 -0.000000955 -0.000001085 ------------------------------------------------------------------- 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 0.000000128 RMS 0.000000031 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 77 DE= -2.27D-12 DEPred=-1.01D-11 R= 2.26D-01 Trust test= 2.26D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00290 0.00326 0.00451 0.00734 Eigenvalues --- 0.00871 0.00966 0.01517 0.01605 0.01656 Eigenvalues --- 0.01810 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02286 0.02298 0.02433 Eigenvalues --- 0.02491 0.02602 0.02940 0.03392 0.04684 Eigenvalues --- 0.04823 0.04901 0.05278 0.05506 0.05568 Eigenvalues --- 0.05637 0.06057 0.06391 0.06742 0.07306 Eigenvalues --- 0.07337 0.08470 0.08510 0.09365 0.12757 Eigenvalues --- 0.15292 0.15678 0.15799 0.15915 0.15984 Eigenvalues --- 0.15998 0.16002 0.16005 0.16008 0.16019 Eigenvalues --- 0.16030 0.16097 0.16174 0.17082 0.18570 Eigenvalues --- 0.19335 0.20633 0.21334 0.22009 0.22111 Eigenvalues --- 0.22620 0.22963 0.23437 0.23736 0.23980 Eigenvalues --- 0.24314 0.24737 0.24958 0.24985 0.25058 Eigenvalues --- 0.25223 0.25529 0.25829 0.26103 0.27471 Eigenvalues --- 0.28006 0.29642 0.29776 0.30188 0.30617 Eigenvalues --- 0.31891 0.33647 0.34389 0.34473 0.34590 Eigenvalues --- 0.34606 0.34821 0.34902 0.34997 0.35298 Eigenvalues --- 0.35362 0.35389 0.35423 0.35433 0.35455 Eigenvalues --- 0.35670 0.35918 0.36051 0.36660 0.37224 Eigenvalues --- 0.40832 0.41414 0.42294 0.42366 0.42778 Eigenvalues --- 0.42976 0.43821 0.45379 0.46325 0.46612 Eigenvalues --- 0.46852 0.46997 0.47192 0.47374 0.47770 Eigenvalues --- 0.48088 0.48354 0.49511 0.51543 0.52321 Eigenvalues --- 0.53036 0.54258 0.54716 0.56041 0.59452 Eigenvalues --- 0.64035 0.67628 1.25783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.14186243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34561052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55480 -0.00000 0.00000 -0.00001 -0.00001 -1.55481 D15 2.58893 -0.00000 0.00000 -0.00001 -0.00001 2.58892 D16 0.54002 -0.00000 0.00000 -0.00001 -0.00001 0.54000 D17 1.47930 -0.00000 0.00000 -0.00001 -0.00001 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66017 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 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0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.309785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706139 2 9 0 -2.014574 10.796683 2.824240 3 9 0 2.463400 9.476727 0.053995 4 8 0 1.049183 8.394203 4.507036 5 7 0 1.083141 11.159724 5.095713 6 7 0 2.108400 10.875177 5.925210 7 7 0 2.701524 12.489226 4.454495 8 7 0 -0.529408 7.361511 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699290 5.502525 11 6 0 1.454757 12.114423 4.224615 12 6 0 -0.144500 10.404040 5.144508 13 6 0 -0.084156 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372471 15 6 0 -1.376577 7.099663 3.447252 16 6 0 -1.519661 7.874145 5.799958 17 6 0 -2.201431 7.296645 8.061836 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089849 6.417447 10.052385 22 6 0 0.857293 5.853077 10.892011 23 6 0 2.034608 5.316326 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295248 5.915031 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323684 2.033167 28 6 0 1.350283 9.800751 0.738567 29 6 0 0.393808 10.599933 0.128335 30 6 0 -0.749697 10.926432 0.851600 31 6 0 -0.894279 10.448271 2.144983 32 1 0 4.024241 11.735299 5.973487 33 1 0 0.793888 12.501145 3.462032 34 1 0 0.850296 7.942218 5.352174 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985711 6.851969 10.484578 38 1 0 0.697500 5.832642 11.965094 39 1 0 3.163991 4.935045 8.549193 40 1 0 1.454698 5.937308 7.061545 41 1 0 1.972476 8.706361 2.480775 42 1 0 0.542969 10.955977 -0.885303 43 1 0 -1.530235 11.547967 0.425599 44 1 0 -0.974820 11.057156 4.873910 45 1 0 -0.276669 10.078845 6.177618 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494580 3.601255 48 1 0 -1.346445 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414149 3.858397 5.491494 2.827685 0.000000 6 N 5.917566 5.159564 6.045895 3.047686 1.349144 7 N 7.604055 5.269157 5.338188 4.416131 2.190412 8 N 2.553796 5.229277 7.394590 2.727142 4.351251 9 N 9.344871 12.619551 13.023936 8.918963 10.073601 10 C 7.198118 5.800822 5.913689 3.990300 2.080796 11 C 6.559108 3.966579 5.036752 3.752904 1.344753 12 C 4.052498 3.005826 5.794339 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474860 14 C 2.853971 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803043 5.648898 2.946742 5.025110 16 C 1.735309 4.200127 7.172805 2.922510 4.250361 17 C 1.714951 6.302189 9.520447 4.940417 5.874493 18 C 2.541750 6.310326 8.754660 4.026180 5.293009 19 C 8.184145 11.505256 12.134860 7.886120 9.076843 20 C 3.979980 7.583740 9.424505 4.683723 5.987620 21 C 4.700482 8.667661 10.763181 5.996319 6.959432 22 C 6.075093 9.888164 11.540060 6.874739 7.861843 23 C 6.759628 10.151787 11.112557 6.676679 7.915315 24 C 6.290320 9.249856 9.821584 5.529566 7.076166 25 C 4.973020 7.936082 8.907321 4.400379 6.065011 26 C 5.254783 2.375997 3.627857 2.357634 2.958369 27 C 6.423553 3.626454 2.351176 2.647217 3.572772 28 C 7.602478 4.082177 1.346350 4.033658 4.571968 29 C 7.848389 3.620348 2.355913 4.946493 5.046126 30 C 6.926493 2.346925 3.614112 4.796912 4.628846 31 C 5.593852 1.355670 4.073099 3.684500 3.622591 32 H 7.992780 6.875031 6.525163 4.707905 3.122795 33 H 6.729559 3.346555 4.852741 4.245490 2.133539 34 H 4.077372 4.769266 5.746957 0.978828 3.236098 35 H 2.858916 2.265077 6.244357 3.361191 4.105574 36 H 2.451071 7.214324 10.600178 6.001777 6.792884 37 H 4.426912 8.677564 11.295255 6.500022 7.202553 38 H 6.776695 10.749523 12.580620 7.893535 8.701431 39 H 7.115675 9.692855 9.658473 5.725139 7.416407 40 H 4.911197 7.321484 7.915221 3.567393 5.592511 41 H 6.561699 4.514862 2.593015 2.248477 3.694294 42 H 8.887209 4.508560 2.599714 5.991349 6.008814 43 H 7.368383 2.559783 4.514116 5.766954 5.365671 44 H 4.108969 2.313025 6.127861 3.364892 2.072418 45 H 3.472621 3.844574 6.735672 2.717856 2.046436 46 H 4.221853 4.646650 5.538266 2.603947 5.144011 47 H 3.518542 4.379378 6.626887 3.933199 5.938421 48 H 4.646040 3.475290 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428074 6.389132 0.000000 9 N 9.080882 11.158371 7.616916 0.000000 10 C 1.321595 1.358164 5.708367 9.846241 0.000000 11 C 2.203407 1.322025 5.621228 11.238213 2.086595 12 C 2.430437 3.594993 3.343563 9.958880 3.466709 13 C 3.268521 4.342277 2.936266 9.932652 4.233657 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704371 6.833216 3.156387 10.327392 6.707126 16 C 4.710065 6.397472 1.304278 8.879969 5.967627 17 C 5.995474 8.000923 2.305009 7.760192 7.315943 18 C 5.206129 7.320025 1.376169 6.856137 6.510270 19 C 8.151368 10.288412 6.471241 1.163345 9.003655 20 C 5.573479 7.803265 2.454857 5.389480 6.795789 21 C 6.460436 8.717490 3.724408 4.831533 7.646241 22 C 7.173274 9.427686 4.867730 3.509034 8.248503 23 C 7.104932 9.308363 5.075075 2.592286 8.078871 24 C 6.306468 8.455352 4.238822 3.509326 7.274712 25 C 5.490356 7.664077 2.858257 4.832229 6.592929 26 C 3.957633 4.230532 4.394417 11.253338 4.541652 27 C 4.286498 4.257666 5.157166 11.402656 4.592818 28 C 5.350738 4.781409 6.512091 12.711648 5.403028 29 C 6.051392 5.254583 7.186047 13.809898 6.095244 30 C 5.823475 5.228203 6.663108 13.695452 6.055980 31 C 4.846489 4.735942 5.331370 12.482961 5.329597 32 H 2.100616 2.150656 6.333940 9.546166 1.081663 33 H 3.230938 2.150396 6.103617 12.181214 3.146720 34 H 3.242444 4.990807 1.872159 8.084275 4.356831 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859365 8.892607 3.348997 7.722078 8.169189 37 H 6.822578 9.040812 4.065994 5.637479 8.038263 38 H 7.993622 10.234027 5.828129 3.490046 9.040025 39 H 6.579113 8.605004 4.881073 3.490969 7.419564 40 H 5.108927 7.160930 2.511429 5.648299 6.178969 41 H 4.072637 4.328643 4.902458 10.587075 4.387727 42 H 6.988575 5.960172 8.262369 14.807791 6.902743 43 H 6.628577 5.918256 7.425753 14.614155 6.840119 44 H 3.262605 3.967649 4.052724 10.891570 4.125043 45 H 2.527135 4.201039 2.745383 9.134484 3.762448 46 H 5.590979 6.852753 2.959202 9.580337 6.575515 47 H 6.617593 7.836830 3.472903 10.541610 7.684863 48 H 6.029060 6.810068 4.157570 11.271063 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732617 4.781333 3.914692 4.691862 18 C 6.619169 4.331638 4.226599 3.661970 4.345316 19 C 10.280027 8.883219 8.850713 8.889017 9.228093 20 C 7.320526 5.299246 5.225587 4.916119 5.463736 21 C 8.294833 6.323224 6.462142 6.129666 6.763791 22 C 9.166001 7.399232 7.522837 7.323898 7.872013 23 C 9.168632 7.597673 7.555121 7.514637 7.902952 24 C 8.297153 6.772467 6.532917 6.569593 6.831164 25 C 7.330959 5.582337 5.284275 5.209799 5.523561 26 C 3.187109 2.502820 1.520209 2.534754 3.001414 27 C 3.557221 3.558731 2.529371 3.631771 3.688147 28 C 4.185274 4.691550 3.804255 4.784202 4.697725 29 C 4.494308 5.048776 4.347008 5.135727 5.138226 30 C 4.200973 4.366717 3.844401 4.425720 4.666320 31 C 3.552310 3.092131 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526294 4.801457 5.821267 34 H 4.363950 2.663327 1.921355 2.472348 3.049196 35 H 4.863314 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685926 5.840158 4.953271 5.697674 37 H 8.534428 6.468477 6.753688 6.299222 7.052524 38 H 9.997461 8.253910 8.482762 8.257869 8.857808 39 H 8.553767 7.242092 6.880416 7.045113 7.164645 40 H 6.797420 5.117046 4.578734 4.582205 4.736065 41 H 3.863146 3.802522 2.722929 3.875166 3.838191 42 H 5.318328 6.093920 5.431328 6.189491 6.109570 43 H 4.864522 5.049449 4.694522 5.099556 5.379722 44 H 2.728047 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181710 2.753117 4.188104 46 H 5.988104 4.210844 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202178 6.705160 27 C 4.868797 7.214355 6.516002 10.419262 7.308580 28 C 6.129116 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977049 8.524011 12.809454 9.495017 30 C 5.864772 8.201852 7.933826 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758215 7.926023 7.030319 8.799329 7.104449 33 H 5.676930 7.564188 7.156227 11.192514 8.008399 34 H 2.412849 4.131836 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647091 6.839883 42 H 7.644923 10.048568 9.603979 13.824590 10.567638 43 H 6.510055 8.765635 8.639023 13.542158 9.826066 44 H 3.359461 5.080245 4.953292 9.799769 6.063462 45 H 2.558975 3.872418 3.486079 8.044665 4.415514 46 H 2.756285 4.797811 4.168874 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949290 7.849506 6.649629 27 C 8.627089 9.520716 9.268770 8.057575 6.989295 28 C 10.013387 10.905025 10.627662 9.395686 8.354496 29 C 10.780254 11.773027 11.622378 10.444191 9.319613 30 C 10.267462 11.363590 11.376931 10.291421 9.073729 31 C 8.911883 10.034655 10.110802 9.076648 7.824022 32 H 7.864013 8.295901 8.019401 7.269311 6.781719 33 H 9.012498 9.970226 10.029824 9.139174 8.090590 34 H 5.029988 5.920671 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524509 6.151331 36 H 2.940039 4.261529 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174447 8.951745 8.568083 7.305824 6.341266 42 H 11.858824 12.839139 12.658990 11.460995 10.359968 43 H 11.003270 12.152277 12.248430 11.207978 9.956718 44 H 7.009042 8.164350 8.484998 7.726747 6.498024 45 H 5.334281 6.431833 6.740005 6.042417 4.861747 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507787 5.412845 6.188450 6.973873 7.048296 33 H 3.029077 3.507941 3.875431 3.858525 3.417123 34 H 3.192599 3.612335 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271824 8.290021 9.587001 10.019008 9.199508 37 H 8.272390 9.073485 10.446861 11.099644 10.461894 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075391 8.097067 9.379260 10.520253 10.510310 40 H 5.840383 6.067558 7.410610 8.422290 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960109 4.030725 45 H 3.453170 4.465140 5.683975 6.108592 5.413744 46 H 3.330046 3.685514 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002524 5.433623 48 H 2.665100 3.207609 3.966966 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364411 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984719 4.935548 0.000000 35 H 2.822148 7.099984 4.714198 3.478506 0.000000 36 H 7.829290 8.731051 8.488439 5.171716 5.219331 37 H 9.082434 8.324451 9.186747 5.558879 6.815407 38 H 10.966876 9.044773 10.806492 6.942936 8.936761 39 H 9.374387 7.322414 9.420322 4.961573 8.060690 40 H 7.073830 6.434526 7.515126 2.703131 5.604241 41 H 3.371245 5.057988 4.092960 3.176182 4.531398 42 H 3.392061 7.731080 4.620587 6.934213 6.071462 43 H 2.137768 7.852793 3.940815 6.552823 4.572771 44 H 2.797190 5.163289 2.684554 3.641788 2.565133 45 H 4.096347 4.613387 3.793156 2.552759 3.055521 46 H 4.260151 7.309917 6.158292 2.615797 3.063792 47 H 4.433395 8.529697 6.745950 3.862674 2.517371 48 H 3.079701 7.765097 5.621459 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991803 7.243496 5.377658 42 H 11.087140 12.184167 13.834924 11.494829 9.443023 43 H 9.714824 11.114493 13.068576 11.478645 9.188313 44 H 5.966172 7.011656 8.965327 8.253345 6.074632 45 H 4.771191 5.428202 7.243902 6.627306 4.575072 46 H 5.814045 6.860936 8.424834 6.308788 3.967863 47 H 5.432712 7.011889 8.900536 7.515444 5.117084 48 H 6.732089 8.111673 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956715 4.509640 0.000000 45 H 4.539715 7.164217 6.067575 1.773178 0.000000 46 H 3.523857 6.455233 6.092838 4.758841 4.400455 47 H 4.916992 6.925782 6.014494 4.911583 4.844835 48 H 3.563054 5.188493 4.586298 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717263212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173204105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2031 59. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 -0.000003016 -0.000001899 2 9 -0.000000429 -0.000001621 -0.000000920 3 9 0.000002176 0.000002636 0.000001254 4 8 0.000000632 0.000000736 0.000000291 5 7 -0.000002027 0.000000792 0.000000733 6 7 -0.000002167 0.000001440 0.000001288 7 7 -0.000002812 0.000002139 0.000001804 8 7 0.000000331 -0.000000867 -0.000000585 9 7 0.000000052 0.000001995 0.000001157 10 6 -0.000002697 0.000002247 0.000002082 11 6 -0.000002505 0.000001147 0.000001281 12 6 -0.000001449 -0.000000472 -0.000000033 13 6 0.000000219 -0.000000095 -0.000000180 14 6 0.000000740 -0.000001325 -0.000000932 15 6 0.000002312 -0.000001070 -0.000001080 16 6 0.000000376 -0.000001659 -0.000001145 17 6 -0.000000378 -0.000002516 -0.000001598 18 6 0.000000100 -0.000001449 -0.000000876 19 6 0.000000413 0.000001205 0.000001136 20 6 0.000000029 -0.000000689 -0.000000359 21 6 -0.000000735 -0.000001012 -0.000000734 22 6 -0.000000735 -0.000000349 -0.000000096 23 6 -0.000000100 0.000000771 0.000000386 24 6 0.000000782 0.000001095 0.000000332 25 6 0.000000684 0.000000416 0.000000123 26 6 0.000000449 0.000000206 0.000000030 27 6 0.000001232 0.000001276 0.000000549 28 6 0.000001370 0.000001581 0.000000886 29 6 0.000001156 0.000000893 0.000000293 30 6 0.000000498 -0.000000218 -0.000000233 31 6 0.000000066 -0.000000542 -0.000000272 32 1 -0.000002980 0.000003070 0.000002481 33 1 -0.000002275 0.000000711 0.000000889 34 1 0.000000587 0.000000381 0.000000290 35 1 0.000000331 -0.000001957 -0.000001342 36 1 -0.000000656 -0.000003160 -0.000001864 37 1 -0.000001275 -0.000001879 -0.000000969 38 1 -0.000001211 -0.000000692 -0.000000179 39 1 0.000001400 0.000001878 0.000000991 40 1 0.000001319 0.000000685 0.000000218 41 1 0.000001440 0.000001861 0.000000904 42 1 0.000001360 0.000001160 0.000000496 43 1 0.000000142 -0.000000802 -0.000000545 44 1 -0.000001846 -0.000001004 -0.000000387 45 1 -0.000001720 -0.000000589 -0.000000065 46 1 0.000002704 -0.000000432 -0.000000774 47 1 0.000002716 -0.000001951 -0.000001737 48 1 0.000002599 -0.000000958 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000050 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 78 DE= 4.87D-11 DEPred=-8.31D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00301 0.00346 0.00510 0.00653 Eigenvalues --- 0.00878 0.00971 0.01519 0.01615 0.01655 Eigenvalues --- 0.01810 0.01906 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 0.02234 Eigenvalues --- 0.02239 0.02242 0.02288 0.02300 0.02433 Eigenvalues --- 0.02492 0.02627 0.02937 0.03391 0.04687 Eigenvalues --- 0.04822 0.04918 0.05274 0.05492 0.05564 Eigenvalues --- 0.05636 0.06052 0.06424 0.06722 0.07235 Eigenvalues --- 0.07330 0.08483 0.08490 0.09357 0.12733 Eigenvalues --- 0.15175 0.15681 0.15784 0.15914 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16019 Eigenvalues --- 0.16029 0.16102 0.16162 0.17011 0.18560 Eigenvalues --- 0.19273 0.20727 0.21315 0.22008 0.22178 Eigenvalues --- 0.22695 0.22965 0.23417 0.23741 0.23973 Eigenvalues --- 0.24333 0.24733 0.24957 0.24990 0.25060 Eigenvalues --- 0.25215 0.25542 0.25832 0.26102 0.27421 Eigenvalues --- 0.27895 0.29616 0.29767 0.30182 0.30598 Eigenvalues --- 0.31887 0.33663 0.34384 0.34474 0.34590 Eigenvalues --- 0.34613 0.34819 0.34899 0.34988 0.35296 Eigenvalues --- 0.35363 0.35390 0.35412 0.35433 0.35454 Eigenvalues --- 0.35669 0.35918 0.36044 0.36662 0.37233 Eigenvalues --- 0.41108 0.41447 0.42266 0.42319 0.42746 Eigenvalues --- 0.43001 0.43768 0.45380 0.46215 0.46557 Eigenvalues --- 0.46852 0.46976 0.47184 0.47347 0.47775 Eigenvalues --- 0.48112 0.48296 0.49505 0.51580 0.52282 Eigenvalues --- 0.53028 0.54220 0.54771 0.56059 0.59455 Eigenvalues --- 0.63930 0.67615 1.25821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.16929234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39861585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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=-1.205071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995474 7.984137 6.706140 2 9 0 -2.014575 10.796672 2.824238 3 9 0 2.463413 9.476743 0.054004 4 8 0 1.049186 8.394201 4.507039 5 7 0 1.083132 11.159728 5.095711 6 7 0 2.108401 10.875181 5.925198 7 7 0 2.701501 12.489250 4.454495 8 7 0 -0.529408 7.361504 6.476526 9 7 0 3.815038 4.264634 11.912755 10 6 0 3.051147 11.699306 5.502514 11 6 0 1.454735 12.114440 4.224621 12 6 0 -0.144503 10.404036 5.144508 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387671 8.321918 4.372469 15 6 0 -1.376568 7.099655 3.447251 16 6 0 -1.519659 7.874141 5.799957 17 6 0 -2.201426 7.296655 8.061838 18 6 0 -0.888153 7.035746 7.764557 19 6 0 3.016165 4.736812 11.211171 20 6 0 0.111805 6.450759 8.664153 21 6 0 -0.089833 6.417478 10.052387 22 6 0 0.857308 5.853104 10.892013 23 6 0 2.034604 5.316316 10.349436 24 6 0 2.251946 5.351313 8.964664 25 6 0 1.295231 5.914993 8.134220 26 6 0 0.062675 9.644583 2.768711 27 6 0 1.203454 9.323690 2.033172 28 6 0 1.350292 9.800760 0.738573 29 6 0 0.393816 10.599938 0.128339 30 6 0 -0.749694 10.926430 0.851602 31 6 0 -0.894277 10.448266 2.144983 32 1 0 4.024235 11.735318 5.973469 33 1 0 0.793856 12.501164 3.462048 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242558 8.956599 4.125281 36 1 0 -2.739554 7.104317 8.979503 37 1 0 -0.985680 6.852029 10.484582 38 1 0 0.697528 5.832695 11.965099 39 1 0 3.163957 4.934975 8.549186 40 1 0 1.454668 5.937247 7.061538 41 1 0 1.972485 8.706370 2.480781 42 1 0 0.542978 10.955985 -0.885297 43 1 0 -1.530234 11.547962 0.425600 44 1 0 -0.974826 11.057147 4.873909 45 1 0 -0.276671 10.078841 6.177618 46 1 0 -0.498247 6.482896 3.650943 47 1 0 -2.273614 6.494571 3.601251 48 1 0 -1.346432 7.412658 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893024 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622064 4.241499 4.795983 0.000000 5 N 5.414138 3.858393 5.491487 2.827689 0.000000 6 N 5.917562 5.159559 6.045873 3.047683 1.349144 7 N 7.604043 5.269149 5.338183 4.416144 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351258 9 N 9.344871 12.619551 13.023937 8.918963 10.073615 10 C 7.198112 5.800815 5.913669 3.990305 2.080796 11 C 6.559093 3.966573 5.036757 3.752920 1.344753 12 C 4.052486 3.005826 5.794336 2.422952 1.442408 13 C 4.016687 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744799 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200123 7.172808 2.922510 4.250361 17 C 1.714952 6.302181 9.520447 4.940414 5.874485 18 C 2.541750 6.310321 8.754661 4.026178 5.293008 19 C 8.184144 11.505255 12.134861 7.886120 9.076856 20 C 3.979980 7.583737 9.424506 4.683722 5.987624 21 C 4.700483 8.667648 10.763170 5.996306 6.959412 22 C 6.075093 9.888153 11.540051 6.874728 7.861830 23 C 6.759627 10.151786 11.112558 6.676678 7.915326 24 C 6.290318 9.249863 9.821596 5.529577 7.076200 25 C 4.973018 7.936090 8.907335 4.400393 6.065045 26 C 5.254779 2.375997 3.627857 2.357634 2.958365 27 C 6.423552 3.626454 2.351176 2.647218 3.572767 28 C 7.602477 4.082177 1.346350 4.033659 4.571960 29 C 7.848386 3.620348 2.355913 4.946493 5.046118 30 C 6.926488 2.346925 3.614112 4.796913 4.628839 31 C 5.593846 1.355670 4.073099 3.684500 3.622585 32 H 7.992777 6.875023 6.525135 4.707908 3.122795 33 H 6.729539 3.346548 4.852763 4.245509 2.133539 34 H 4.077370 4.769266 5.746958 0.978828 3.236106 35 H 2.858916 2.265073 6.244358 3.361191 4.105573 36 H 2.451072 7.214316 10.600179 6.001773 6.792873 37 H 4.426914 8.677541 11.295235 6.500000 7.202513 38 H 6.776696 10.749507 12.580605 7.893519 8.701405 39 H 7.115672 9.692870 9.658496 5.725160 7.416460 40 H 4.911193 7.321501 7.915247 3.567423 5.592569 41 H 6.561700 4.514862 2.593015 2.248478 3.694290 42 H 8.887207 4.508560 2.599714 5.991349 6.008805 43 H 7.368377 2.559783 4.514116 5.766954 5.365664 44 H 4.108951 2.313023 6.127858 3.364892 2.072417 45 H 3.472609 3.844574 6.735669 2.717857 2.046437 46 H 4.221859 4.646650 5.538277 2.603946 5.144013 47 H 3.518555 4.379375 6.626895 3.933198 5.938422 48 H 4.646047 3.475290 4.927546 3.337746 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428083 6.389144 0.000000 9 N 9.080902 11.158401 7.616915 0.000000 10 C 1.321595 1.358164 5.708379 9.846271 0.000000 11 C 2.203407 1.322025 5.621237 11.238234 2.086595 12 C 2.430438 3.594993 3.343565 9.958885 3.466709 13 C 3.268517 4.342281 2.936266 9.932652 4.233657 14 C 4.599199 5.839067 2.466996 10.019264 5.690945 15 C 5.704368 6.833221 3.156383 10.327385 6.707127 16 C 4.710068 6.397475 1.304278 8.879968 5.967631 17 C 5.995472 8.000916 2.305009 7.760191 7.315941 18 C 5.206135 7.320030 1.376169 6.856137 6.510277 19 C 8.151388 10.288439 6.471240 1.163345 9.003683 20 C 5.573489 7.803276 2.454857 5.389480 6.795803 21 C 6.460421 8.717474 3.724405 4.831534 7.646228 22 C 7.173266 9.427678 4.867728 3.509034 8.248497 23 C 7.104949 9.308386 5.075074 2.592286 8.078896 24 C 6.306511 8.455405 4.238823 3.509326 7.274766 25 C 5.490400 7.664126 2.858260 4.832229 6.592980 26 C 3.957622 4.230531 4.394417 11.253338 4.541643 27 C 4.286481 4.257666 5.157168 11.402657 4.592805 28 C 5.350718 4.781403 6.512093 12.711648 5.403010 29 C 6.051374 5.254573 7.186048 13.809899 6.095226 30 C 5.823462 5.228192 6.663107 13.695452 6.055965 31 C 4.846479 4.735935 5.331369 12.482961 5.329586 32 H 2.100616 2.150656 6.333954 9.546203 1.081664 33 H 3.230938 2.150396 6.103623 12.181233 3.146720 34 H 3.242448 4.990823 1.872159 8.084274 4.356842 35 H 5.084437 6.085369 3.317766 10.924915 6.119030 36 H 6.859362 8.892596 3.348997 7.722075 8.169185 37 H 6.822541 9.040770 4.065989 5.637481 8.038225 38 H 7.993599 10.234002 5.828126 3.490047 9.040002 39 H 6.579177 8.605082 4.881076 3.490968 7.419644 40 H 5.108995 7.161006 2.511434 5.648299 6.179047 41 H 4.072619 4.328648 4.902460 10.587075 4.387716 42 H 6.988556 5.960159 8.262370 14.807792 6.902722 43 H 6.628565 5.918242 7.425753 14.614155 6.840103 44 H 3.262608 3.967645 4.052723 10.891575 4.125042 45 H 2.527141 4.201039 2.745386 9.134489 3.762452 46 H 5.590976 6.852763 2.959197 9.580327 6.575518 47 H 6.617592 7.836834 3.472900 10.541603 7.684865 48 H 6.029053 6.810070 4.157566 11.271055 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953140 2.505737 1.501881 2.481034 17 C 7.162597 4.732607 4.781329 3.914692 4.691867 18 C 6.619169 4.331634 4.226596 3.661970 4.345315 19 C 10.280046 8.883223 8.850713 8.889016 9.228087 20 C 7.320532 5.299245 5.225585 4.916118 5.463734 21 C 8.294813 6.323204 6.462129 6.129662 6.763792 22 C 9.165989 7.399217 7.522827 7.323894 7.872012 23 C 9.168647 7.597676 7.555121 7.514635 7.902946 24 C 8.297195 6.772486 6.532928 6.569594 6.831153 25 C 7.330999 5.582358 5.284287 5.209801 5.523551 26 C 3.187114 2.502819 1.520209 2.534755 3.001416 27 C 3.557229 3.558728 2.529371 3.631774 3.688152 28 C 4.185278 4.691547 3.804255 4.784204 4.697730 29 C 4.494306 5.048774 4.347008 5.135728 5.138231 30 C 4.200968 4.366715 3.844401 4.425720 4.666323 31 C 3.552307 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526304 4.801461 5.821277 34 H 4.363965 2.663329 1.921355 2.472348 3.049192 35 H 4.863312 2.745129 2.170150 1.093048 2.158217 36 H 8.080983 5.685914 5.840153 4.953272 5.697680 37 H 8.534384 6.468441 6.753665 6.299215 7.052527 38 H 9.997433 8.253886 8.482747 8.257864 8.857809 39 H 8.553831 7.242125 6.880435 7.045117 7.164632 40 H 6.797486 5.117085 4.578759 4.582209 4.736049 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318325 6.093917 5.431328 6.189492 6.109575 43 H 4.864514 5.049447 4.694522 5.099555 5.379724 44 H 2.728041 1.090511 2.193497 2.811292 4.225931 45 H 3.309928 1.091117 2.181710 2.753119 4.188105 46 H 5.988116 4.210844 2.772348 2.166489 1.092396 47 H 6.772895 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428942 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217404 5.715644 10.202178 6.705159 27 C 4.868799 7.214354 6.516002 10.419263 7.308580 28 C 6.129118 8.515601 7.875303 11.751341 8.693168 29 C 6.577127 8.977047 8.524009 12.809455 9.495017 30 C 5.864770 8.201848 7.933823 12.641746 9.044875 31 C 4.513984 6.830115 6.574568 11.406491 7.713095 32 H 6.758221 7.926025 7.030329 8.799364 7.104467 33 H 5.676928 7.564173 7.156224 11.192531 8.008402 34 H 2.412849 4.131834 3.108615 7.020927 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824475 2.746893 2.727966 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766931 4.026862 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236388 9.647092 6.839884 42 H 7.644923 10.048566 9.603978 13.824591 10.567638 43 H 6.510053 8.765629 8.639020 13.542159 9.826064 44 H 3.359455 5.080231 4.953285 9.799772 6.063459 45 H 2.558974 3.872406 3.486074 8.044669 4.415513 46 H 2.756285 4.797815 4.168872 8.518037 5.050294 47 H 2.702956 4.532702 4.421028 9.433046 5.596885 48 H 3.435156 5.726859 5.396925 10.189356 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968024 8.999710 8.949290 7.849516 6.649641 27 C 8.627078 9.520706 9.268770 8.057586 6.989308 28 C 10.013376 10.905015 10.627662 9.395697 8.354509 29 C 10.780242 11.773017 11.622378 10.444202 9.319624 30 C 10.267450 11.363580 11.376930 10.291431 9.073740 31 C 8.911870 10.034645 10.110801 9.076657 7.824032 32 H 7.864003 8.295899 8.019432 7.269372 6.781776 33 H 9.012476 9.970211 10.029836 9.139212 8.090626 34 H 5.029977 5.920662 5.768062 4.661272 3.470932 35 H 6.797938 8.064088 8.383668 7.524512 6.151334 36 H 2.940043 4.261531 5.278849 5.290398 4.290510 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951736 8.568084 7.305837 6.341281 42 H 11.858813 12.839129 12.658990 11.461006 10.359980 43 H 11.003257 12.152266 12.248429 11.207987 9.956728 44 H 7.009022 8.164334 8.484999 7.726764 6.498041 45 H 5.334260 6.431818 6.740008 6.042438 4.861769 46 H 6.414794 7.393732 7.255760 6.089308 4.861981 47 H 6.811168 7.960488 8.092406 7.110128 5.798308 48 H 7.818126 8.910500 8.888983 7.764514 6.488347 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507776 5.412827 6.188426 6.973850 7.048278 33 H 3.029092 3.507962 3.875451 3.858537 3.417128 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048045 5.009089 5.062269 4.101933 36 H 7.271820 8.290020 9.587000 10.019005 9.199503 37 H 8.272368 9.073464 10.446841 11.099622 10.461871 38 H 9.975323 10.539743 11.925037 12.764314 12.310581 39 H 8.075410 8.097088 9.379281 10.520274 10.510328 40 H 5.840407 6.067584 7.410635 8.422313 8.265257 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685523 4.786148 5.491315 5.257806 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283603 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364399 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984728 4.935564 0.000000 35 H 2.822146 7.099984 4.714195 3.478507 0.000000 36 H 7.829284 8.731050 8.488419 5.171713 5.219332 37 H 9.082411 8.324416 9.186701 5.558860 6.815400 38 H 10.966860 9.044753 10.806463 6.942922 8.936757 39 H 9.374405 7.322504 9.420381 4.961591 8.060695 40 H 7.073850 6.434609 7.515186 2.703161 5.604246 41 H 3.371245 5.057971 4.092984 3.176184 4.531400 42 H 3.392061 7.731053 4.620598 6.934214 6.071462 43 H 2.137768 7.852775 3.940812 6.552824 4.572768 44 H 2.797188 5.163290 2.684544 3.641789 2.565130 45 H 4.096347 4.613392 3.793152 2.552762 3.055524 46 H 4.260154 7.309918 6.158308 2.615793 3.063792 47 H 4.433395 8.529698 6.745956 3.862672 2.517371 48 H 3.079703 7.765091 5.621470 3.717435 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757324 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732134 9.991787 7.243519 5.377687 42 H 11.087138 12.184146 13.834907 11.494850 9.443045 43 H 9.714818 11.114471 13.068559 11.478662 9.188332 44 H 5.966157 7.011618 8.965302 8.253374 6.074664 45 H 4.771178 5.428163 7.243877 6.627339 4.575112 46 H 5.814050 6.860939 8.424834 6.308771 3.967842 47 H 5.432723 7.011904 8.900546 7.515423 5.117058 48 H 6.732095 8.111674 9.907495 8.018149 5.634685 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956712 4.509638 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523866 6.455241 6.092842 4.758839 4.400455 47 H 4.916998 6.925787 6.014494 4.911580 4.844837 48 H 3.563057 5.188498 4.586302 4.420281 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717701046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173641820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.89D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000283 -0.000003007 -0.000001837 2 9 -0.000000495 -0.000001568 -0.000000957 3 9 0.000002175 0.000002618 0.000001265 4 8 0.000000675 0.000000760 0.000000344 5 7 -0.000002093 0.000000800 0.000000919 6 7 -0.000002233 0.000001435 0.000001307 7 7 -0.000002760 0.000002247 0.000001920 8 7 0.000000331 -0.000000847 -0.000000736 9 7 0.000000115 0.000001955 0.000001217 10 6 -0.000002742 0.000002242 0.000001951 11 6 -0.000002417 0.000000946 0.000001086 12 6 -0.000001371 -0.000000339 0.000000012 13 6 -0.000000003 -0.000000125 -0.000000148 14 6 0.000000804 -0.000001244 -0.000000979 15 6 0.000002267 -0.000001126 -0.000001132 16 6 0.000000531 -0.000001739 -0.000001052 17 6 -0.000000375 -0.000002558 -0.000001571 18 6 0.000000046 -0.000001379 -0.000000875 19 6 0.000000014 0.000001450 0.000000795 20 6 0.000000016 -0.000000671 -0.000000508 21 6 -0.000000681 -0.000001104 -0.000000509 22 6 -0.000000606 -0.000000441 -0.000000164 23 6 0.000000121 0.000000659 0.000000429 24 6 0.000000779 0.000001095 0.000000666 25 6 0.000000787 0.000000415 0.000000131 26 6 0.000000553 0.000000140 0.000000041 27 6 0.000001177 0.000001240 0.000000627 28 6 0.000001359 0.000001635 0.000000774 29 6 0.000001169 0.000000860 0.000000331 30 6 0.000000449 -0.000000218 -0.000000171 31 6 0.000000132 -0.000000501 -0.000000404 32 1 -0.000002992 0.000003058 0.000002494 33 1 -0.000002286 0.000000731 0.000000849 34 1 0.000000562 0.000000443 0.000000189 35 1 0.000000357 -0.000001985 -0.000001317 36 1 -0.000000727 -0.000003143 -0.000001879 37 1 -0.000001315 -0.000001914 -0.000000956 38 1 -0.000001248 -0.000000705 -0.000000236 39 1 0.000001362 0.000001947 0.000000974 40 1 0.000001342 0.000000712 0.000000203 41 1 0.000001462 0.000001842 0.000000916 42 1 0.000001363 0.000001154 0.000000496 43 1 0.000000157 -0.000000804 -0.000000539 44 1 -0.000001836 -0.000001021 -0.000000287 45 1 -0.000001688 -0.000000636 -0.000000106 46 1 0.000002719 -0.000000425 -0.000000760 47 1 0.000002730 -0.000001927 -0.000001723 48 1 0.000002598 -0.000000956 -0.000001085 ------------------------------------------------------------------- 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 0.000000138 RMS 0.000000035 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= -5.50D-11 DEPred=-1.21D-11 R= 4.57D+00 Trust test= 4.57D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00290 0.00326 0.00453 0.00729 Eigenvalues --- 0.00872 0.00965 0.01523 0.01607 0.01655 Eigenvalues --- 0.01810 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02287 0.02301 0.02433 Eigenvalues --- 0.02492 0.02602 0.02946 0.03392 0.04685 Eigenvalues --- 0.04820 0.04903 0.05275 0.05510 0.05572 Eigenvalues --- 0.05637 0.06057 0.06398 0.06742 0.07307 Eigenvalues --- 0.07331 0.08470 0.08512 0.09366 0.12752 Eigenvalues --- 0.15314 0.15681 0.15803 0.15922 0.15985 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16019 Eigenvalues --- 0.16033 0.16096 0.16182 0.17081 0.18574 Eigenvalues --- 0.19317 0.20642 0.21330 0.22009 0.22117 Eigenvalues --- 0.22623 0.22961 0.23437 0.23741 0.23977 Eigenvalues --- 0.24321 0.24733 0.24953 0.24983 0.25064 Eigenvalues --- 0.25223 0.25526 0.25830 0.26105 0.27515 Eigenvalues --- 0.28013 0.29650 0.29786 0.30187 0.30610 Eigenvalues --- 0.31887 0.33654 0.34388 0.34473 0.34592 Eigenvalues --- 0.34606 0.34821 0.34903 0.34999 0.35299 Eigenvalues --- 0.35363 0.35390 0.35424 0.35434 0.35455 Eigenvalues --- 0.35670 0.35918 0.36051 0.36672 0.37227 Eigenvalues --- 0.40956 0.41416 0.42288 0.42361 0.42868 Eigenvalues --- 0.42992 0.43816 0.45379 0.46322 0.46586 Eigenvalues --- 0.46854 0.47007 0.47182 0.47391 0.47782 Eigenvalues --- 0.48134 0.48405 0.49506 0.51557 0.52311 Eigenvalues --- 0.53035 0.54229 0.54729 0.56066 0.59467 Eigenvalues --- 0.64059 0.67627 1.25814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.53656898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34345266D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.108244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706139 2 9 0 -2.014574 10.796682 2.824239 3 9 0 2.463400 9.476728 0.053996 4 8 0 1.049183 8.394203 4.507037 5 7 0 1.083140 11.159724 5.095713 6 7 0 2.108400 10.875177 5.925210 7 7 0 2.701524 12.489227 4.454495 8 7 0 -0.529408 7.361510 6.476528 9 7 0 3.815045 4.264650 11.912757 10 6 0 3.051156 11.699290 5.502525 11 6 0 1.454757 12.114423 4.224615 12 6 0 -0.144500 10.404040 5.144508 13 6 0 -0.084156 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372471 15 6 0 -1.376577 7.099663 3.447252 16 6 0 -1.519661 7.874145 5.799958 17 6 0 -2.201431 7.296646 8.061836 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089848 6.417448 10.052385 22 6 0 0.857294 5.853079 10.892011 23 6 0 2.034608 5.316326 10.349437 24 6 0 2.251965 5.351353 8.964669 25 6 0 1.295248 5.915029 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033168 28 6 0 1.350283 9.800751 0.738567 29 6 0 0.393809 10.599933 0.128335 30 6 0 -0.749697 10.926432 0.851600 31 6 0 -0.894280 10.448271 2.144983 32 1 0 4.024240 11.735300 5.973488 33 1 0 0.793887 12.501145 3.462032 34 1 0 0.850296 7.942218 5.352174 35 1 0 -2.242561 8.956608 4.125286 36 1 0 -2.739560 7.104303 8.979498 37 1 0 -0.985710 6.851971 10.484578 38 1 0 0.697502 5.832645 11.965094 39 1 0 3.163990 4.935042 8.549193 40 1 0 1.454697 5.937306 7.061545 41 1 0 1.972476 8.706362 2.480775 42 1 0 0.542970 10.955977 -0.885303 43 1 0 -1.530235 11.547967 0.425599 44 1 0 -0.974820 11.057156 4.873910 45 1 0 -0.276670 10.078844 6.177618 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414148 3.858397 5.491494 2.827684 0.000000 6 N 5.917565 5.159564 6.045895 3.047686 1.349144 7 N 7.604054 5.269158 5.338188 4.416130 2.190412 8 N 2.553796 5.229277 7.394590 2.727142 4.351252 9 N 9.344872 12.619551 13.023936 8.918963 10.073601 10 C 7.198117 5.800822 5.913689 3.990300 2.080796 11 C 6.559107 3.966579 5.036751 3.752904 1.344753 12 C 4.052497 3.005826 5.794339 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474860 14 C 2.853971 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803043 5.648898 2.946742 5.025110 16 C 1.735309 4.200127 7.172805 2.922510 4.250360 17 C 1.714951 6.302189 9.520447 4.940417 5.874493 18 C 2.541750 6.310326 8.754660 4.026180 5.293008 19 C 8.184145 11.505256 12.134860 7.886121 9.076843 20 C 3.979980 7.583740 9.424504 4.683723 5.987620 21 C 4.700482 8.667661 10.763180 5.996319 6.959431 22 C 6.075093 9.888164 11.540059 6.874739 7.861842 23 C 6.759628 10.151788 11.112557 6.676679 7.915315 24 C 6.290320 9.249856 9.821584 5.529566 7.076167 25 C 4.973020 7.936082 8.907321 4.400380 6.065012 26 C 5.254782 2.375997 3.627857 2.357634 2.958369 27 C 6.423553 3.626454 2.351176 2.647217 3.572772 28 C 7.602478 4.082177 1.346350 4.033658 4.571968 29 C 7.848389 3.620348 2.355913 4.946492 5.046127 30 C 6.926493 2.346925 3.614112 4.796912 4.628846 31 C 5.593852 1.355670 4.073099 3.684500 3.622591 32 H 7.992779 6.875031 6.525163 4.707905 3.122795 33 H 6.729558 3.346555 4.852740 4.245489 2.133539 34 H 4.077372 4.769266 5.746957 0.978828 3.236098 35 H 2.858916 2.265077 6.244357 3.361191 4.105574 36 H 2.451071 7.214324 10.600178 6.001777 6.792883 37 H 4.426912 8.677563 11.295254 6.500021 7.202551 38 H 6.776695 10.749523 12.580620 7.893534 8.701430 39 H 7.115675 9.692855 9.658473 5.725141 7.416409 40 H 4.911197 7.321485 7.915222 3.567394 5.592513 41 H 6.561698 4.514862 2.593015 2.248477 3.694294 42 H 8.887209 4.508560 2.599714 5.991349 6.008814 43 H 7.368382 2.559783 4.514116 5.766954 5.365672 44 H 4.108968 2.313025 6.127861 3.364892 2.072418 45 H 3.472620 3.844574 6.735671 2.717856 2.046436 46 H 4.221853 4.646650 5.538266 2.603947 5.144011 47 H 3.518542 4.379378 6.626888 3.933199 5.938421 48 H 4.646040 3.475290 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428074 6.389132 0.000000 9 N 9.080882 11.158372 7.616916 0.000000 10 C 1.321595 1.358164 5.708367 9.846242 0.000000 11 C 2.203407 1.322025 5.621228 11.238213 2.086595 12 C 2.430437 3.594993 3.343564 9.958881 3.466709 13 C 3.268521 4.342277 2.936266 9.932652 4.233657 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704371 6.833216 3.156386 10.327392 6.707126 16 C 4.710064 6.397472 1.304278 8.879969 5.967627 17 C 5.995473 8.000923 2.305009 7.760192 7.315942 18 C 5.206129 7.320025 1.376169 6.856138 6.510270 19 C 8.151369 10.288412 6.471241 1.163345 9.003655 20 C 5.573479 7.803264 2.454857 5.389480 6.795788 21 C 6.460434 8.717489 3.724408 4.831534 7.646240 22 C 7.173273 9.427685 4.867730 3.509034 8.248501 23 C 7.104932 9.308363 5.075075 2.592286 8.078871 24 C 6.306469 8.455354 4.238822 3.509326 7.274713 25 C 5.490358 7.664078 2.858257 4.832229 6.592930 26 C 3.957633 4.230532 4.394417 11.253338 4.541652 27 C 4.286498 4.257666 5.157166 11.402656 4.592818 28 C 5.350738 4.781409 6.512091 12.711648 5.403028 29 C 6.051392 5.254583 7.186047 13.809898 6.095244 30 C 5.823475 5.228203 6.663108 13.695452 6.055981 31 C 4.846489 4.735943 5.331370 12.482961 5.329597 32 H 2.100616 2.150656 6.333940 9.546166 1.081664 33 H 3.230938 2.150396 6.103617 12.181215 3.146720 34 H 3.242444 4.990807 1.872159 8.084275 4.356831 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859364 8.892606 3.348997 7.722078 8.169188 37 H 6.822576 9.040810 4.065994 5.637479 8.038261 38 H 7.993620 10.234025 5.828129 3.490046 9.040023 39 H 6.579115 8.605006 4.881073 3.490969 7.419567 40 H 5.108929 7.160932 2.511430 5.648299 6.178972 41 H 4.072636 4.328643 4.902458 10.587075 4.387727 42 H 6.988575 5.960172 8.262369 14.807791 6.902743 43 H 6.628577 5.918257 7.425754 14.614155 6.840119 44 H 3.262605 3.967649 4.052724 10.891571 4.125043 45 H 2.527135 4.201039 2.745383 9.134485 3.762448 46 H 5.590978 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836830 3.472903 10.541610 7.684863 48 H 6.029060 6.810068 4.157570 11.271063 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732617 4.781333 3.914692 4.691862 18 C 6.619169 4.331638 4.226598 3.661970 4.345316 19 C 10.280027 8.883219 8.850713 8.889017 9.228093 20 C 7.320526 5.299246 5.225587 4.916119 5.463736 21 C 8.294831 6.323223 6.462141 6.129666 6.763791 22 C 9.166000 7.399232 7.522837 7.323898 7.872013 23 C 9.168632 7.597673 7.555121 7.514637 7.902951 24 C 8.297154 6.772467 6.532918 6.569593 6.831163 25 C 7.330960 5.582338 5.284276 5.209799 5.523560 26 C 3.187109 2.502820 1.520209 2.534754 3.001414 27 C 3.557221 3.558731 2.529371 3.631771 3.688147 28 C 4.185274 4.691550 3.804255 4.784202 4.697725 29 C 4.494308 5.048777 4.347008 5.135727 5.138226 30 C 4.200973 4.366717 3.844401 4.425720 4.666320 31 C 3.552310 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526294 4.801457 5.821267 34 H 4.363950 2.663327 1.921355 2.472348 3.049195 35 H 4.863314 2.745129 2.170149 1.093048 2.158218 36 H 8.080997 5.685925 5.840158 4.953271 5.697674 37 H 8.534426 6.468476 6.753687 6.299222 7.052524 38 H 9.997459 8.253909 8.482762 8.257869 8.857808 39 H 8.553769 7.242094 6.880417 7.045114 7.164645 40 H 6.797423 5.117048 4.578735 4.582205 4.736064 41 H 3.863145 3.802522 2.722929 3.875166 3.838192 42 H 5.318328 6.093920 5.431328 6.189491 6.109570 43 H 4.864522 5.049449 4.694522 5.099556 5.379722 44 H 2.728047 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181710 2.753117 4.188104 46 H 5.988104 4.210844 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715645 10.202178 6.705160 27 C 4.868797 7.214354 6.516002 10.419262 7.308580 28 C 6.129116 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977049 8.524011 12.809454 9.495017 30 C 5.864772 8.201852 7.933825 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758215 7.926022 7.030318 8.799329 7.104449 33 H 5.676930 7.564188 7.156227 11.192514 8.008399 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647091 6.839883 42 H 7.644923 10.048568 9.603979 13.824590 10.567638 43 H 6.510055 8.765634 8.639023 13.542159 9.826066 44 H 3.359460 5.080244 4.953291 9.799769 6.063462 45 H 2.558975 3.872417 3.486079 8.044665 4.415514 46 H 2.756285 4.797811 4.168874 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968035 8.999720 8.949290 7.849506 6.649630 27 C 8.627089 9.520716 9.268770 8.057575 6.989296 28 C 10.013386 10.905025 10.627662 9.395686 8.354496 29 C 10.780254 11.773027 11.622378 10.444191 9.319613 30 C 10.267462 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824022 32 H 7.864011 8.295899 8.019401 7.269312 6.781721 33 H 9.012497 9.970225 10.029824 9.139175 8.090591 34 H 5.029988 5.920671 5.768063 4.661263 3.470920 35 H 6.797941 8.064090 8.383668 7.524510 6.151331 36 H 2.940039 4.261529 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174446 8.951745 8.568083 7.305824 6.341267 42 H 11.858824 12.839139 12.658990 11.460995 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009041 8.164349 8.484998 7.726748 6.498025 45 H 5.334280 6.431833 6.740005 6.042418 4.861748 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110142 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507787 5.412845 6.188450 6.973873 7.048297 33 H 3.029077 3.507941 3.875431 3.858524 3.417124 34 H 3.192599 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271824 8.290021 9.587001 10.019008 9.199508 37 H 8.272389 9.073484 10.446860 11.099643 10.461893 38 H 9.975338 10.539758 11.925053 12.764330 12.310597 39 H 8.075392 8.097068 9.379261 10.520254 10.510311 40 H 5.840384 6.067559 7.410611 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960109 4.030725 45 H 3.453170 4.465140 5.683975 6.108592 5.413744 46 H 3.330046 3.685514 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002524 5.433624 48 H 2.665100 3.207609 3.966966 4.283598 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364412 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984719 4.935548 0.000000 35 H 2.822148 7.099984 4.714198 3.478506 0.000000 36 H 7.829290 8.731049 8.488438 5.171716 5.219331 37 H 9.082433 8.324448 9.186745 5.558879 6.815407 38 H 10.966875 9.044770 10.806491 6.942936 8.936761 39 H 9.374388 7.322417 9.420324 4.961574 8.060690 40 H 7.073831 6.434529 7.515128 2.703132 5.604241 41 H 3.371245 5.057988 4.092959 3.176182 4.531398 42 H 3.392061 7.731080 4.620587 6.934213 6.071462 43 H 2.137768 7.852793 3.940815 6.552823 4.572771 44 H 2.797190 5.163289 2.684554 3.641788 2.565133 45 H 4.096347 4.613387 3.793156 2.552759 3.055521 46 H 4.260151 7.309917 6.158292 2.615797 3.063792 47 H 4.433395 8.529697 6.745950 3.862674 2.517371 48 H 3.079701 7.765097 5.621459 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732153 9.991802 7.243497 5.377659 42 H 11.087140 12.184167 13.834923 11.494830 9.443024 43 H 9.714824 11.114493 13.068575 11.478646 9.188314 44 H 5.966172 7.011654 8.965326 8.253346 6.074633 45 H 4.771190 5.428200 7.243901 6.627308 4.575074 46 H 5.814045 6.860936 8.424835 6.308788 3.967862 47 H 5.432712 7.011890 8.900536 7.515443 5.117083 48 H 6.732089 8.111673 9.907497 8.018161 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956715 4.509640 0.000000 45 H 4.539714 7.164217 6.067575 1.773178 0.000000 46 H 3.523857 6.455233 6.092838 4.758841 4.400455 47 H 4.916992 6.925782 6.014494 4.911583 4.844835 48 H 3.563054 5.188493 4.586298 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717331413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173272295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000122 -0.000003043 -0.000001894 2 9 -0.000000424 -0.000001624 -0.000000912 3 9 0.000002155 0.000002641 0.000001268 4 8 0.000000652 0.000000733 0.000000276 5 7 -0.000002156 0.000000828 0.000000598 6 7 -0.000002009 0.000001380 0.000001470 7 7 -0.000002958 0.000002013 0.000001835 8 7 0.000000439 -0.000000870 -0.000000651 9 7 0.000000120 0.000001956 0.000001215 10 6 -0.000002687 0.000002337 0.000001988 11 6 -0.000002303 0.000001310 0.000001255 12 6 -0.000001527 -0.000000555 -0.000000051 13 6 0.000000239 -0.000000122 -0.000000155 14 6 0.000000741 -0.000001346 -0.000000900 15 6 0.000002316 -0.000001069 -0.000001076 16 6 0.000000213 -0.000001588 -0.000001215 17 6 -0.000000414 -0.000002492 -0.000001645 18 6 -0.000000001 -0.000001472 -0.000000722 19 6 0.000000094 0.000001391 0.000000855 20 6 0.000000044 -0.000000685 -0.000000357 21 6 -0.000000709 -0.000001034 -0.000000654 22 6 -0.000000556 -0.000000433 -0.000000169 23 6 -0.000000005 0.000000716 0.000000489 24 6 0.000000779 0.000001075 0.000000540 25 6 0.000000765 0.000000374 0.000000132 26 6 0.000000444 0.000000213 0.000000038 27 6 0.000001277 0.000001271 0.000000510 28 6 0.000001375 0.000001582 0.000000878 29 6 0.000001161 0.000000885 0.000000303 30 6 0.000000519 -0.000000217 -0.000000262 31 6 0.000000013 -0.000000511 -0.000000266 32 1 -0.000003010 0.000003055 0.000002480 33 1 -0.000002278 0.000000682 0.000000913 34 1 0.000000577 0.000000383 0.000000305 35 1 0.000000335 -0.000001951 -0.000001343 36 1 -0.000000639 -0.000003161 -0.000001873 37 1 -0.000001294 -0.000001871 -0.000000978 38 1 -0.000001230 -0.000000681 -0.000000225 39 1 0.000001361 0.000001903 0.000000980 40 1 0.000001312 0.000000695 0.000000181 41 1 0.000001437 0.000001860 0.000000909 42 1 0.000001358 0.000001158 0.000000502 43 1 0.000000142 -0.000000803 -0.000000541 44 1 -0.000001855 -0.000000985 -0.000000402 45 1 -0.000001716 -0.000000595 -0.000000030 46 1 0.000002706 -0.000000432 -0.000000774 47 1 0.000002717 -0.000001947 -0.000001736 48 1 0.000002599 -0.000000954 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000048 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= 4.05D-11 DEPred=-9.11D-12 R=-4.44D+00 Trust test=-4.44D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00302 0.00347 0.00506 0.00649 Eigenvalues --- 0.00878 0.00970 0.01523 0.01618 0.01655 Eigenvalues --- 0.01811 0.01906 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 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02304 0.02435 Eigenvalues --- 0.02493 0.02624 0.02941 0.03391 0.04688 Eigenvalues --- 0.04823 0.04916 0.05272 0.05500 0.05566 Eigenvalues --- 0.05637 0.06053 0.06444 0.06722 0.07243 Eigenvalues --- 0.07329 0.08483 0.08491 0.09362 0.12730 Eigenvalues --- 0.15202 0.15669 0.15787 0.15912 0.15985 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16019 Eigenvalues --- 0.16032 0.16099 0.16168 0.17006 0.18566 Eigenvalues --- 0.19290 0.20717 0.21326 0.22010 0.22175 Eigenvalues --- 0.22706 0.22965 0.23419 0.23741 0.23968 Eigenvalues --- 0.24339 0.24735 0.24959 0.24982 0.25069 Eigenvalues --- 0.25229 0.25545 0.25833 0.26103 0.27498 Eigenvalues --- 0.27869 0.29617 0.29779 0.30191 0.30598 Eigenvalues --- 0.31902 0.33669 0.34387 0.34475 0.34594 Eigenvalues --- 0.34617 0.34820 0.34903 0.34991 0.35298 Eigenvalues --- 0.35362 0.35390 0.35426 0.35433 0.35454 Eigenvalues --- 0.35669 0.35918 0.36046 0.36678 0.37228 Eigenvalues --- 0.40889 0.41447 0.42293 0.42323 0.42823 Eigenvalues --- 0.42936 0.43768 0.45378 0.46357 0.46564 Eigenvalues --- 0.46859 0.46995 0.47189 0.47352 0.47789 Eigenvalues --- 0.48147 0.48337 0.49529 0.51474 0.52278 Eigenvalues --- 0.53096 0.54236 0.54901 0.56089 0.59453 Eigenvalues --- 0.63865 0.67591 1.25778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.86321156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40458873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 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3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55481 0.00000 0.00000 0.00001 0.00001 -1.55480 D15 2.58892 0.00000 0.00000 0.00001 0.00001 2.58893 D16 0.54000 0.00000 0.00000 0.00001 0.00001 0.54002 D17 1.47928 0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.112567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995473 7.984138 6.706141 2 9 0 -2.014575 10.796672 2.824238 3 9 0 2.463413 9.476743 0.054004 4 8 0 1.049186 8.394202 4.507039 5 7 0 1.083132 11.159730 5.095710 6 7 0 2.108401 10.875183 5.925196 7 7 0 2.701499 12.489252 4.454492 8 7 0 -0.529408 7.361504 6.476527 9 7 0 3.815037 4.264631 11.912754 10 6 0 3.051147 11.699308 5.502512 11 6 0 1.454733 12.114441 4.224619 12 6 0 -0.144503 10.404036 5.144508 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387670 8.321918 4.372469 15 6 0 -1.376567 7.099655 3.447252 16 6 0 -1.519659 7.874142 5.799957 17 6 0 -2.201426 7.296656 8.061839 18 6 0 -0.888153 7.035746 7.764558 19 6 0 3.016164 4.736810 11.211171 20 6 0 0.111805 6.450758 8.664153 21 6 0 -0.089833 6.417477 10.052388 22 6 0 0.857307 5.853102 10.892013 23 6 0 2.034604 5.316315 10.349436 24 6 0 2.251945 5.351312 8.964664 25 6 0 1.295231 5.914993 8.134221 26 6 0 0.062676 9.644583 2.768712 27 6 0 1.203454 9.323690 2.033172 28 6 0 1.350293 9.800760 0.738573 29 6 0 0.393816 10.599938 0.128339 30 6 0 -0.749693 10.926429 0.851602 31 6 0 -0.894277 10.448266 2.144983 32 1 0 4.024235 11.735321 5.973466 33 1 0 0.793853 12.501165 3.462047 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242557 8.956599 4.125281 36 1 0 -2.739554 7.104319 8.979503 37 1 0 -0.985681 6.852027 10.484583 38 1 0 0.697527 5.832692 11.965099 39 1 0 3.163957 4.934974 8.549186 40 1 0 1.454668 5.937248 7.061539 41 1 0 1.972486 8.706370 2.480781 42 1 0 0.542979 10.955984 -0.885297 43 1 0 -1.530233 11.547962 0.425600 44 1 0 -0.974827 11.057147 4.873909 45 1 0 -0.276670 10.078842 6.177619 46 1 0 -0.498246 6.482896 3.650944 47 1 0 -2.273613 6.494571 3.601252 48 1 0 -1.346432 7.412658 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893023 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622063 4.241499 4.795983 0.000000 5 N 5.414138 3.858392 5.491486 2.827690 0.000000 6 N 5.917563 5.159558 6.045872 3.047683 1.349144 7 N 7.604043 5.269147 5.338182 4.416145 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351259 9 N 9.344871 12.619551 13.023937 8.918963 10.073618 10 C 7.198113 5.800814 5.913667 3.990306 2.080796 11 C 6.559092 3.966571 5.036757 3.752921 1.344753 12 C 4.052485 3.005825 5.794336 2.422952 1.442408 13 C 4.016687 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744799 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200123 7.172807 2.922510 4.250361 17 C 1.714952 6.302181 9.520448 4.940414 5.874485 18 C 2.541750 6.310321 8.754661 4.026178 5.293010 19 C 8.184144 11.505255 12.134861 7.886120 9.076859 20 C 3.979980 7.583737 9.424506 4.683722 5.987627 21 C 4.700483 8.667649 10.763171 5.996307 6.959415 22 C 6.075093 9.888154 11.540051 6.874729 7.861833 23 C 6.759627 10.151786 11.112558 6.676678 7.915329 24 C 6.290318 9.249863 9.821596 5.529577 7.076202 25 C 4.973018 7.936090 8.907334 4.400393 6.065047 26 C 5.254779 2.375997 3.627857 2.357635 2.958365 27 C 6.423552 3.626454 2.351176 2.647218 3.572766 28 C 7.602477 4.082177 1.346350 4.033659 4.571960 29 C 7.848386 3.620348 2.355913 4.946493 5.046117 30 C 6.926488 2.346925 3.614112 4.796913 4.628838 31 C 5.593846 1.355670 4.073099 3.684500 3.622585 32 H 7.992778 6.875022 6.525133 4.707908 3.122795 33 H 6.729538 3.346546 4.852763 4.245510 2.133539 34 H 4.077370 4.769266 5.746958 0.978828 3.236107 35 H 2.858916 2.265073 6.244358 3.361191 4.105573 36 H 2.451072 7.214316 10.600179 6.001773 6.792873 37 H 4.426914 8.677542 11.295236 6.500001 7.202516 38 H 6.776696 10.749508 12.580605 7.893519 8.701409 39 H 7.115672 9.692869 9.658495 5.725160 7.416462 40 H 4.911193 7.321500 7.915247 3.567423 5.592570 41 H 6.561700 4.514862 2.593015 2.248478 3.694290 42 H 8.887207 4.508560 2.599714 5.991349 6.008804 43 H 7.368376 2.559783 4.514116 5.766954 5.365663 44 H 4.108950 2.313023 6.127859 3.364892 2.072417 45 H 3.472609 3.844575 6.735668 2.717856 2.046437 46 H 4.221860 4.646650 5.538277 2.603946 5.144014 47 H 3.518555 4.379375 6.626895 3.933198 5.938422 48 H 4.646047 3.475291 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428086 6.389146 0.000000 9 N 9.080906 11.158406 7.616915 0.000000 10 C 1.321595 1.358164 5.708382 9.846277 0.000000 11 C 2.203407 1.322025 5.621238 11.238237 2.086595 12 C 2.430438 3.594993 3.343565 9.958886 3.466709 13 C 3.268517 4.342281 2.936266 9.932652 4.233657 14 C 4.599200 5.839067 2.466996 10.019264 5.690945 15 C 5.704369 6.833221 3.156383 10.327383 6.707127 16 C 4.710069 6.397475 1.304278 8.879968 5.967632 17 C 5.995474 8.000917 2.305009 7.760191 7.315943 18 C 5.206137 7.320032 1.376169 6.856137 6.510280 19 C 8.151392 10.288444 6.471240 1.163345 9.003688 20 C 5.573492 7.803279 2.454857 5.389480 6.795807 21 C 6.460425 8.717478 3.724405 4.831534 7.646233 22 C 7.173270 9.427683 4.867728 3.509034 8.248502 23 C 7.104953 9.308391 5.075074 2.592286 8.078901 24 C 6.306514 8.455408 4.238823 3.509326 7.274770 25 C 5.490402 7.664129 2.858259 4.832229 6.592984 26 C 3.957621 4.230530 4.394418 11.253338 4.541642 27 C 4.286480 4.257665 5.157168 11.402657 4.592804 28 C 5.350717 4.781402 6.512093 12.711648 5.403008 29 C 6.051373 5.254570 7.186048 13.809899 6.095223 30 C 5.823460 5.228189 6.663108 13.695452 6.055963 31 C 4.846478 4.735933 5.331369 12.482962 5.329585 32 H 2.100616 2.150656 6.333957 9.546210 1.081663 33 H 3.230938 2.150396 6.103624 12.181236 3.146720 34 H 3.242450 4.990825 1.872159 8.084274 4.356844 35 H 5.084437 6.085369 3.317766 10.924915 6.119029 36 H 6.859364 8.892597 3.348997 7.722075 8.169187 37 H 6.822546 9.040774 4.065989 5.637480 8.038230 38 H 7.993604 10.234007 5.828126 3.490047 9.040008 39 H 6.579179 8.605086 4.881076 3.490968 7.419647 40 H 5.108997 7.161008 2.511434 5.648299 6.179050 41 H 4.072618 4.328648 4.902461 10.587075 4.387715 42 H 6.988555 5.960157 8.262370 14.807792 6.902720 43 H 6.628563 5.918240 7.425753 14.614156 6.840101 44 H 3.262608 3.967645 4.052722 10.891575 4.125042 45 H 2.527141 4.201039 2.745387 9.134490 3.762452 46 H 5.590976 6.852763 2.959196 9.580325 6.575519 47 H 6.617593 7.836834 3.472900 10.541602 7.684865 48 H 6.029053 6.810069 4.157566 11.271053 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953140 2.505737 1.501881 2.481033 17 C 7.162598 4.732607 4.781329 3.914692 4.691867 18 C 6.619171 4.331634 4.226596 3.661970 4.345315 19 C 10.280049 8.883224 8.850713 8.889016 9.228085 20 C 7.320534 5.299245 5.225585 4.916118 5.463733 21 C 8.294816 6.323206 6.462130 6.129662 6.763791 22 C 9.165993 7.399219 7.522828 7.323895 7.872011 23 C 9.168651 7.597677 7.555121 7.514635 7.902945 24 C 8.297197 6.772487 6.532928 6.569593 6.831153 25 C 7.331001 5.582358 5.284287 5.209800 5.523550 26 C 3.187113 2.502819 1.520209 2.534755 3.001416 27 C 3.557229 3.558728 2.529371 3.631774 3.688152 28 C 4.185278 4.691548 3.804255 4.784204 4.697730 29 C 4.494305 5.048774 4.347008 5.135728 5.138231 30 C 4.200966 4.366715 3.844401 4.425720 4.666323 31 C 3.552306 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595698 7.552471 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363966 2.663330 1.921355 2.472348 3.049192 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080983 5.685913 5.840153 4.953272 5.697680 37 H 8.534387 6.468442 6.753666 6.299215 7.052527 38 H 9.997437 8.253887 8.482747 8.257864 8.857809 39 H 8.553834 7.242125 6.880435 7.045116 7.164631 40 H 6.797487 5.117084 4.578758 4.582208 4.736048 41 H 3.863158 3.802520 2.722929 3.875169 3.838197 42 H 5.318324 6.093917 5.431328 6.189492 6.109575 43 H 4.864512 5.049447 4.694522 5.099555 5.379724 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988116 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217404 5.715644 10.202179 6.705159 27 C 4.868799 7.214354 6.516002 10.419263 7.308580 28 C 6.129118 8.515601 7.875303 11.751341 8.693169 29 C 6.577127 8.977047 8.524010 12.809455 9.495017 30 C 5.864770 8.201848 7.933823 12.641746 9.044876 31 C 4.513984 6.830115 6.574568 11.406491 7.713096 32 H 6.758222 7.926027 7.030332 8.799371 7.104472 33 H 5.676928 7.564172 7.156225 11.192533 8.008404 34 H 2.412849 4.131834 3.108615 7.020927 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746893 2.727966 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236388 9.647092 6.839884 42 H 7.644923 10.048566 9.603978 13.824591 10.567638 43 H 6.510053 8.765629 8.639020 13.542159 9.826064 44 H 3.359454 5.080230 4.953284 9.799773 6.063459 45 H 2.558975 3.872406 3.486075 8.044670 4.415513 46 H 2.756285 4.797815 4.168872 8.518036 5.050294 47 H 2.702956 4.532702 4.421028 9.433045 5.596884 48 H 3.435156 5.726859 5.396925 10.189354 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968024 8.999711 8.949290 7.849516 6.649641 27 C 8.627079 9.520707 9.268771 8.057586 6.989308 28 C 10.013376 10.905016 10.627662 9.395697 8.354508 29 C 10.780243 11.773018 11.622378 10.444202 9.319624 30 C 10.267450 11.363580 11.376931 10.291431 9.073739 31 C 8.911871 10.034645 10.110802 9.076657 7.824032 32 H 7.864009 8.295905 8.019438 7.269377 6.781780 33 H 9.012478 9.970214 10.029839 9.139214 8.090627 34 H 5.029977 5.920662 5.768062 4.661272 3.470931 35 H 6.797938 8.064088 8.383668 7.524512 6.151334 36 H 2.940043 4.261531 5.278850 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951736 8.568084 7.305837 6.341281 42 H 11.858813 12.839129 12.658991 11.461006 10.359979 43 H 11.003258 12.152267 12.248429 11.207987 9.956727 44 H 7.009022 8.164335 8.485000 7.726764 6.498041 45 H 5.334261 6.431819 6.740008 6.042438 4.861769 46 H 6.414793 7.393731 7.255759 6.089307 4.861980 47 H 6.811167 7.960487 8.092404 7.110127 5.798307 48 H 7.818126 8.910500 8.888982 7.764513 6.488347 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507775 5.412826 6.188424 6.973847 7.048276 33 H 3.029091 3.507963 3.875451 3.858536 3.417126 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048045 5.009088 5.062269 4.101933 36 H 7.271820 8.290020 9.587000 10.019005 9.199503 37 H 8.272369 9.073465 10.446841 11.099623 10.461872 38 H 9.975324 10.539743 11.925038 12.764315 12.310582 39 H 8.075410 8.097088 9.379281 10.520273 10.510328 40 H 5.840406 6.067583 7.410635 8.422312 8.265256 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685522 4.786148 5.491315 5.257806 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283603 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984730 4.935565 0.000000 35 H 2.822146 7.099984 4.714193 3.478506 0.000000 36 H 7.829284 8.731053 8.488418 5.171713 5.219332 37 H 9.082412 8.324421 9.186703 5.558861 6.815401 38 H 10.966860 9.044760 10.806466 6.942923 8.936757 39 H 9.374404 7.322509 9.420383 4.961591 8.060695 40 H 7.073849 6.434612 7.515187 2.703160 5.604245 41 H 3.371245 5.057971 4.092985 3.176184 4.531400 42 H 3.392061 7.731050 4.620597 6.934214 6.071461 43 H 2.137768 7.852773 3.940810 6.552824 4.572768 44 H 2.797188 5.163290 2.684544 3.641789 2.565129 45 H 4.096347 4.613392 3.793152 2.552762 3.055525 46 H 4.260154 7.309919 6.158308 2.615793 3.063792 47 H 4.433395 8.529699 6.745955 3.862672 2.517371 48 H 3.079703 7.765090 5.621470 3.717435 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732135 9.991788 7.243519 5.377687 42 H 11.087138 12.184147 13.834908 11.494849 9.443045 43 H 9.714818 11.114472 13.068560 11.478662 9.188331 44 H 5.966156 7.011619 8.965303 8.253374 6.074663 45 H 4.771178 5.428165 7.243878 6.627339 4.575112 46 H 5.814050 6.860939 8.424833 6.308769 3.967841 47 H 5.432724 7.011904 8.900545 7.515422 5.117057 48 H 6.732095 8.111674 9.907495 8.018148 5.634684 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509638 0.000000 45 H 4.539712 7.164215 6.067574 1.773178 0.000000 46 H 3.523866 6.455241 6.092842 4.758838 4.400455 47 H 4.916998 6.925787 6.014494 4.911579 4.844837 48 H 3.563057 5.188498 4.586302 4.420281 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717418596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173359358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3027 2457. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000291 -0.000003007 -0.000001837 2 9 -0.000000501 -0.000001569 -0.000000959 3 9 0.000002171 0.000002619 0.000001266 4 8 0.000000666 0.000000766 0.000000342 5 7 -0.000002123 0.000000765 0.000000947 6 7 -0.000002249 0.000001447 0.000001266 7 7 -0.000002715 0.000002259 0.000001951 8 7 0.000000349 -0.000000850 -0.000000736 9 7 0.000000102 0.000001963 0.000001206 10 6 -0.000002743 0.000002254 0.000001938 11 6 -0.000002412 0.000000922 0.000001096 12 6 -0.000001363 -0.000000329 0.000000020 13 6 0.000000007 -0.000000106 -0.000000149 14 6 0.000000800 -0.000001248 -0.000000978 15 6 0.000002268 -0.000001130 -0.000001135 16 6 0.000000530 -0.000001745 -0.000001018 17 6 -0.000000383 -0.000002555 -0.000001582 18 6 0.000000047 -0.000001372 -0.000000905 19 6 0.000000085 0.000001406 0.000000857 20 6 0.000000019 -0.000000670 -0.000000507 21 6 -0.000000706 -0.000001093 -0.000000509 22 6 -0.000000647 -0.000000419 -0.000000148 23 6 0.000000121 0.000000660 0.000000429 24 6 0.000000779 0.000001099 0.000000611 25 6 0.000000790 0.000000416 0.000000104 26 6 0.000000544 0.000000143 0.000000039 27 6 0.000001164 0.000001243 0.000000635 28 6 0.000001376 0.000001631 0.000000766 29 6 0.000001155 0.000000863 0.000000337 30 6 0.000000450 -0.000000220 -0.000000170 31 6 0.000000157 -0.000000509 -0.000000404 32 1 -0.000002990 0.000003057 0.000002496 33 1 -0.000002305 0.000000737 0.000000829 34 1 0.000000561 0.000000442 0.000000191 35 1 0.000000357 -0.000001986 -0.000001318 36 1 -0.000000726 -0.000003143 -0.000001874 37 1 -0.000001311 -0.000001914 -0.000000962 38 1 -0.000001251 -0.000000705 -0.000000222 39 1 0.000001370 0.000001944 0.000000970 40 1 0.000001336 0.000000713 0.000000215 41 1 0.000001463 0.000001841 0.000000918 42 1 0.000001364 0.000001155 0.000000494 43 1 0.000000158 -0.000000805 -0.000000540 44 1 -0.000001832 -0.000001025 -0.000000284 45 1 -0.000001684 -0.000000633 -0.000000118 46 1 0.000002716 -0.000000425 -0.000000761 47 1 0.000002729 -0.000001929 -0.000001724 48 1 0.000002597 -0.000000958 -0.000001084 ------------------------------------------------------------------- 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 0.000000139 RMS 0.000000034 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= -5.59D-11 DEPred=-1.11D-11 R= 5.03D+00 Trust test= 5.03D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00235 0.00290 0.00326 0.00452 0.00727 Eigenvalues --- 0.00873 0.00964 0.01528 0.01609 0.01655 Eigenvalues --- 0.01811 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02287 0.02303 0.02434 Eigenvalues --- 0.02492 0.02601 0.02954 0.03392 0.04686 Eigenvalues --- 0.04820 0.04902 0.05274 0.05516 0.05574 Eigenvalues --- 0.05637 0.06059 0.06416 0.06743 0.07308 Eigenvalues --- 0.07332 0.08469 0.08511 0.09369 0.12749 Eigenvalues --- 0.15318 0.15673 0.15801 0.15918 0.15985 Eigenvalues --- 0.15998 0.16002 0.16005 0.16008 0.16019 Eigenvalues --- 0.16035 0.16094 0.16191 0.17082 0.18584 Eigenvalues --- 0.19327 0.20659 0.21339 0.22008 0.22113 Eigenvalues --- 0.22625 0.22966 0.23442 0.23738 0.23975 Eigenvalues --- 0.24334 0.24735 0.24958 0.24984 0.25072 Eigenvalues --- 0.25229 0.25531 0.25829 0.26110 0.27568 Eigenvalues --- 0.28027 0.29657 0.29806 0.30192 0.30611 Eigenvalues --- 0.31903 0.33656 0.34388 0.34476 0.34595 Eigenvalues --- 0.34607 0.34819 0.34908 0.35002 0.35300 Eigenvalues --- 0.35363 0.35390 0.35426 0.35434 0.35455 Eigenvalues --- 0.35670 0.35918 0.36057 0.36684 0.37221 Eigenvalues --- 0.40865 0.41419 0.42295 0.42378 0.42821 Eigenvalues --- 0.42968 0.43808 0.45380 0.46359 0.46579 Eigenvalues --- 0.46855 0.47001 0.47182 0.47374 0.47790 Eigenvalues --- 0.48147 0.48450 0.49513 0.51540 0.52318 Eigenvalues --- 0.53113 0.54250 0.54806 0.56099 0.59460 Eigenvalues --- 0.64041 0.67637 1.25792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.46699974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34741553D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.925551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706139 2 9 0 -2.014574 10.796682 2.824239 3 9 0 2.463400 9.476727 0.053996 4 8 0 1.049183 8.394203 4.507037 5 7 0 1.083140 11.159725 5.095713 6 7 0 2.108400 10.875178 5.925210 7 7 0 2.701523 12.489227 4.454495 8 7 0 -0.529408 7.361510 6.476528 9 7 0 3.815045 4.264649 11.912757 10 6 0 3.051156 11.699291 5.502525 11 6 0 1.454756 12.114423 4.224614 12 6 0 -0.144500 10.404040 5.144508 13 6 0 -0.084156 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372471 15 6 0 -1.376577 7.099663 3.447252 16 6 0 -1.519661 7.874145 5.799959 17 6 0 -2.201431 7.296646 8.061836 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736825 11.211173 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089848 6.417448 10.052385 22 6 0 0.857294 5.853078 10.892011 23 6 0 2.034608 5.316325 10.349437 24 6 0 2.251965 5.351353 8.964669 25 6 0 1.295248 5.915029 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033168 28 6 0 1.350283 9.800751 0.738568 29 6 0 0.393809 10.599933 0.128335 30 6 0 -0.749697 10.926431 0.851600 31 6 0 -0.894279 10.448271 2.144983 32 1 0 4.024240 11.735301 5.973487 33 1 0 0.793887 12.501145 3.462032 34 1 0 0.850296 7.942218 5.352174 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739560 7.104304 8.979498 37 1 0 -0.985710 6.851971 10.484578 38 1 0 0.697502 5.832644 11.965094 39 1 0 3.163990 4.935042 8.549193 40 1 0 1.454697 5.937306 7.061545 41 1 0 1.972476 8.706362 2.480776 42 1 0 0.542970 10.955977 -0.885303 43 1 0 -1.530235 11.547967 0.425599 44 1 0 -0.974820 11.057156 4.873910 45 1 0 -0.276669 10.078845 6.177618 46 1 0 -0.498255 6.482902 3.650940 47 1 0 -2.273623 6.494579 3.601255 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414148 3.858397 5.491494 2.827685 0.000000 6 N 5.917566 5.159564 6.045895 3.047686 1.349144 7 N 7.604054 5.269157 5.338187 4.416130 2.190412 8 N 2.553796 5.229277 7.394590 2.727142 4.351252 9 N 9.344871 12.619551 13.023936 8.918963 10.073602 10 C 7.198117 5.800822 5.913688 3.990300 2.080796 11 C 6.559107 3.966579 5.036751 3.752904 1.344753 12 C 4.052497 3.005826 5.794339 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474860 14 C 2.853971 2.985708 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648898 2.946742 5.025110 16 C 1.735309 4.200127 7.172805 2.922510 4.250361 17 C 1.714951 6.302189 9.520446 4.940417 5.874493 18 C 2.541750 6.310326 8.754660 4.026180 5.293009 19 C 8.184145 11.505256 12.134860 7.886120 9.076844 20 C 3.979980 7.583740 9.424504 4.683723 5.987621 21 C 4.700482 8.667661 10.763180 5.996319 6.959431 22 C 6.075093 9.888164 11.540059 6.874738 7.861843 23 C 6.759628 10.151788 11.112557 6.676679 7.915316 24 C 6.290320 9.249856 9.821584 5.529566 7.076168 25 C 4.973020 7.936082 8.907321 4.400380 6.065012 26 C 5.254782 2.375997 3.627857 2.357634 2.958369 27 C 6.423553 3.626454 2.351176 2.647217 3.572772 28 C 7.602478 4.082177 1.346350 4.033658 4.571968 29 C 7.848389 3.620348 2.355913 4.946492 5.046126 30 C 6.926493 2.346925 3.614112 4.796912 4.628846 31 C 5.593852 1.355670 4.073099 3.684500 3.622591 32 H 7.992779 6.875031 6.525163 4.707906 3.122795 33 H 6.729558 3.346554 4.852740 4.245489 2.133539 34 H 4.077371 4.769266 5.746957 0.978828 3.236099 35 H 2.858916 2.265077 6.244357 3.361191 4.105574 36 H 2.451071 7.214324 10.600178 6.001777 6.792883 37 H 4.426913 8.677563 11.295254 6.500021 7.202552 38 H 6.776695 10.749523 12.580619 7.893534 8.701431 39 H 7.115674 9.692855 9.658473 5.725140 7.416410 40 H 4.911197 7.321485 7.915221 3.567394 5.592514 41 H 6.561698 4.514862 2.593015 2.248477 3.694294 42 H 8.887209 4.508560 2.599714 5.991349 6.008814 43 H 7.368382 2.559783 4.514116 5.766954 5.365671 44 H 4.108967 2.313025 6.127862 3.364892 2.072418 45 H 3.472620 3.844574 6.735671 2.717856 2.046436 46 H 4.221854 4.646650 5.538266 2.603947 5.144011 47 H 3.518543 4.379378 6.626888 3.933199 5.938421 48 H 4.646040 3.475290 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428075 6.389133 0.000000 9 N 9.080883 11.158373 7.616916 0.000000 10 C 1.321595 1.358164 5.708368 9.846243 0.000000 11 C 2.203407 1.322025 5.621228 11.238214 2.086595 12 C 2.430437 3.594993 3.343564 9.958881 3.466709 13 C 3.268521 4.342277 2.936266 9.932652 4.233657 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704372 6.833216 3.156386 10.327391 6.707126 16 C 4.710065 6.397472 1.304278 8.879969 5.967627 17 C 5.995473 8.000923 2.305009 7.760192 7.315943 18 C 5.206129 7.320025 1.376169 6.856137 6.510270 19 C 8.151370 10.288413 6.471241 1.163345 9.003656 20 C 5.573479 7.803265 2.454857 5.389480 6.795789 21 C 6.460435 8.717490 3.724408 4.831533 7.646241 22 C 7.173274 9.427686 4.867730 3.509034 8.248503 23 C 7.104933 9.308364 5.075075 2.592286 8.078873 24 C 6.306470 8.455355 4.238822 3.509326 7.274714 25 C 5.490359 7.664079 2.858257 4.832229 6.592931 26 C 3.957633 4.230532 4.394417 11.253338 4.541652 27 C 4.286498 4.257666 5.157166 11.402656 4.592818 28 C 5.350737 4.781408 6.512091 12.711647 5.403027 29 C 6.051392 5.254582 7.186047 13.809898 6.095244 30 C 5.823475 5.228202 6.663108 13.695452 6.055980 31 C 4.846489 4.735942 5.331370 12.482961 5.329596 32 H 2.100616 2.150656 6.333941 9.546168 1.081663 33 H 3.230938 2.150396 6.103617 12.181216 3.146719 34 H 3.242445 4.990807 1.872159 8.084275 4.356832 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859365 8.892606 3.348997 7.722078 8.169188 37 H 6.822576 9.040811 4.065994 5.637479 8.038262 38 H 7.993621 10.234026 5.828129 3.490046 9.040024 39 H 6.579116 8.605007 4.881073 3.490969 7.419568 40 H 5.108930 7.160933 2.511429 5.648299 6.178973 41 H 4.072636 4.328643 4.902458 10.587074 4.387726 42 H 6.988575 5.960171 8.262369 14.807791 6.902742 43 H 6.628577 5.918256 7.425754 14.614155 6.840118 44 H 3.262605 3.967649 4.052724 10.891571 4.125043 45 H 2.527135 4.201039 2.745383 9.134485 3.762448 46 H 5.590979 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836830 3.472902 10.541609 7.684863 48 H 6.029060 6.810068 4.157569 11.271062 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732617 4.781333 3.914692 4.691862 18 C 6.619169 4.331638 4.226598 3.661970 4.345315 19 C 10.280028 8.883219 8.850713 8.889017 9.228093 20 C 7.320526 5.299246 5.225587 4.916119 5.463736 21 C 8.294832 6.323223 6.462141 6.129666 6.763791 22 C 9.166001 7.399232 7.522837 7.323898 7.872013 23 C 9.168633 7.597673 7.555121 7.514637 7.902951 24 C 8.297155 6.772468 6.532918 6.569593 6.831163 25 C 7.330961 5.582338 5.284276 5.209799 5.523560 26 C 3.187109 2.502820 1.520209 2.534754 3.001414 27 C 3.557220 3.558731 2.529371 3.631771 3.688147 28 C 4.185274 4.691550 3.804255 4.784202 4.697725 29 C 4.494307 5.048776 4.347008 5.135727 5.138226 30 C 4.200972 4.366717 3.844401 4.425720 4.666321 31 C 3.552309 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526294 4.801457 5.821266 34 H 4.363950 2.663327 1.921355 2.472348 3.049195 35 H 4.863313 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685925 5.840158 4.953271 5.697674 37 H 8.534426 6.468476 6.753687 6.299222 7.052524 38 H 9.997460 8.253909 8.482762 8.257869 8.857808 39 H 8.553770 7.242094 6.880417 7.045113 7.164644 40 H 6.797423 5.117048 4.578735 4.582205 4.736064 41 H 3.863145 3.802522 2.722929 3.875166 3.838192 42 H 5.318327 6.093920 5.431328 6.189491 6.109570 43 H 4.864521 5.049449 4.694522 5.099556 5.379722 44 H 2.728048 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181710 2.753117 4.188104 46 H 5.988104 4.210844 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715645 10.202178 6.705160 27 C 4.868797 7.214354 6.516002 10.419262 7.308580 28 C 6.129116 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977049 8.524011 12.809454 9.495017 30 C 5.864772 8.201852 7.933826 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758215 7.926023 7.030319 8.799331 7.104450 33 H 5.676930 7.564187 7.156227 11.192515 8.008399 34 H 2.412849 4.131836 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647090 6.839883 42 H 7.644923 10.048568 9.603979 13.824590 10.567638 43 H 6.510055 8.765634 8.639023 13.542158 9.826066 44 H 3.359460 5.080244 4.953291 9.799770 6.063462 45 H 2.558975 3.872417 3.486079 8.044665 4.415514 46 H 2.756285 4.797811 4.168874 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433051 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949290 7.849506 6.649630 27 C 8.627089 9.520716 9.268770 8.057575 6.989296 28 C 10.013386 10.905025 10.627662 9.395686 8.354496 29 C 10.780254 11.773027 11.622378 10.444191 9.319613 30 C 10.267462 11.363590 11.376931 10.291421 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824022 32 H 7.864012 8.295901 8.019403 7.269314 6.781722 33 H 9.012497 9.970226 10.029824 9.139176 8.090591 34 H 5.029988 5.920671 5.768063 4.661263 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940039 4.261529 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174446 8.951745 8.568083 7.305824 6.341267 42 H 11.858824 12.839139 12.658990 11.460995 10.359968 43 H 11.003270 12.152277 12.248430 11.207978 9.956719 44 H 7.009041 8.164349 8.484998 7.726748 6.498025 45 H 5.334280 6.431833 6.740005 6.042418 4.861748 46 H 6.414794 7.393734 7.255768 6.089321 4.861993 47 H 6.811160 7.960483 8.092410 7.110142 5.798321 48 H 7.818127 8.910503 8.888989 7.764523 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507787 5.412845 6.188449 6.973872 7.048296 33 H 3.029077 3.507940 3.875430 3.858524 3.417123 34 H 3.192599 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271823 8.290021 9.587001 10.019008 9.199508 37 H 8.272389 9.073484 10.446861 11.099643 10.461893 38 H 9.975338 10.539758 11.925053 12.764330 12.310597 39 H 8.075392 8.097067 9.379260 10.520254 10.510311 40 H 5.840384 6.067558 7.410611 8.422290 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960109 4.030726 45 H 3.453170 4.465140 5.683975 6.108592 5.413744 46 H 3.330046 3.685514 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002524 5.433624 48 H 2.665100 3.207609 3.966966 4.283598 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364411 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428309 4.984719 4.935548 0.000000 35 H 2.822148 7.099984 4.714198 3.478506 0.000000 36 H 7.829290 8.731050 8.488438 5.171716 5.219331 37 H 9.082433 8.324449 9.186745 5.558879 6.815407 38 H 10.966875 9.044772 10.806491 6.942936 8.936761 39 H 9.374388 7.322419 9.420324 4.961574 8.060690 40 H 7.073831 6.434530 7.515128 2.703132 5.604241 41 H 3.371245 5.057988 4.092959 3.176182 4.531398 42 H 3.392061 7.731079 4.620587 6.934213 6.071462 43 H 2.137768 7.852793 3.940814 6.552823 4.572771 44 H 2.797190 5.163289 2.684554 3.641788 2.565133 45 H 4.096348 4.613387 3.793156 2.552759 3.055521 46 H 4.260151 7.309917 6.158292 2.615797 3.063792 47 H 4.433395 8.529697 6.745949 3.862674 2.517371 48 H 3.079701 7.765097 5.621459 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185552 8.732153 9.991802 7.243497 5.377659 42 H 11.087140 12.184167 13.834923 11.494829 9.443023 43 H 9.714824 11.114493 13.068575 11.478645 9.188314 44 H 5.966171 7.011654 8.965326 8.253347 6.074633 45 H 4.771190 5.428201 7.243901 6.627308 4.575074 46 H 5.814045 6.860936 8.424834 6.308787 3.967862 47 H 5.432712 7.011889 8.900536 7.515442 5.117082 48 H 6.732090 8.111673 9.907496 8.018160 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956715 4.509640 0.000000 45 H 4.539714 7.164217 6.067575 1.773178 0.000000 46 H 3.523857 6.455233 6.092838 4.758841 4.400455 47 H 4.916992 6.925782 6.014494 4.911583 4.844835 48 H 3.563054 5.188493 4.586299 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717391429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173332299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000203 -0.000003019 -0.000001904 2 9 -0.000000420 -0.000001623 -0.000000917 3 9 0.000002173 0.000002638 0.000001255 4 8 0.000000624 0.000000735 0.000000288 5 7 -0.000001998 0.000000764 0.000000709 6 7 -0.000002176 0.000001463 0.000001301 7 7 -0.000002810 0.000002127 0.000001777 8 7 0.000000340 -0.000000866 -0.000000584 9 7 0.000000049 0.000001998 0.000001153 10 6 -0.000002701 0.000002233 0.000002095 11 6 -0.000002518 0.000001186 0.000001312 12 6 -0.000001455 -0.000000484 -0.000000038 13 6 0.000000236 -0.000000097 -0.000000182 14 6 0.000000734 -0.000001338 -0.000000924 15 6 0.000002321 -0.000001064 -0.000001077 16 6 0.000000360 -0.000001649 -0.000001153 17 6 -0.000000389 -0.000002513 -0.000001597 18 6 0.000000095 -0.000001450 -0.000000876 19 6 0.000000413 0.000001203 0.000001139 20 6 0.000000032 -0.000000692 -0.000000350 21 6 -0.000000733 -0.000001011 -0.000000734 22 6 -0.000000720 -0.000000357 -0.000000100 23 6 -0.000000110 0.000000778 0.000000384 24 6 0.000000784 0.000001095 0.000000339 25 6 0.000000689 0.000000411 0.000000125 26 6 0.000000437 0.000000211 0.000000032 27 6 0.000001235 0.000001279 0.000000544 28 6 0.000001381 0.000001572 0.000000888 29 6 0.000001151 0.000000898 0.000000290 30 6 0.000000498 -0.000000216 -0.000000238 31 6 0.000000059 -0.000000547 -0.000000258 32 1 -0.000002979 0.000003071 0.000002478 33 1 -0.000002275 0.000000707 0.000000887 34 1 0.000000584 0.000000381 0.000000294 35 1 0.000000332 -0.000001955 -0.000001345 36 1 -0.000000653 -0.000003162 -0.000001862 37 1 -0.000001279 -0.000001878 -0.000000970 38 1 -0.000001211 -0.000000693 -0.000000182 39 1 0.000001398 0.000001880 0.000000994 40 1 0.000001317 0.000000688 0.000000213 41 1 0.000001440 0.000001861 0.000000902 42 1 0.000001361 0.000001159 0.000000495 43 1 0.000000143 -0.000000802 -0.000000545 44 1 -0.000001848 -0.000000999 -0.000000396 45 1 -0.000001720 -0.000000586 -0.000000062 46 1 0.000002700 -0.000000431 -0.000000774 47 1 0.000002713 -0.000001951 -0.000001737 48 1 0.000002598 -0.000000956 -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 0.000000343 RMS 0.000000051 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= 3.00D-11 DEPred=-8.93D-12 R=-3.36D+00 Trust test=-3.36D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00239 0.00301 0.00346 0.00512 0.00646 Eigenvalues --- 0.00878 0.00969 0.01525 0.01620 0.01656 Eigenvalues --- 0.01811 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02288 0.02306 0.02436 Eigenvalues --- 0.02493 0.02627 0.02949 0.03391 0.04689 Eigenvalues --- 0.04820 0.04918 0.05271 0.05504 0.05567 Eigenvalues --- 0.05637 0.06054 0.06450 0.06722 0.07236 Eigenvalues --- 0.07328 0.08484 0.08492 0.09362 0.12728 Eigenvalues --- 0.15207 0.15683 0.15787 0.15916 0.15986 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16019 Eigenvalues --- 0.16034 0.16100 0.16173 0.17007 0.18570 Eigenvalues --- 0.19280 0.20743 0.21328 0.22009 0.22185 Eigenvalues --- 0.22711 0.22968 0.23421 0.23742 0.23967 Eigenvalues --- 0.24356 0.24732 0.24958 0.24990 0.25073 Eigenvalues --- 0.25222 0.25549 0.25832 0.26108 0.27585 Eigenvalues --- 0.27869 0.29626 0.29790 0.30192 0.30597 Eigenvalues --- 0.31905 0.33674 0.34385 0.34475 0.34597 Eigenvalues --- 0.34614 0.34819 0.34906 0.34994 0.35299 Eigenvalues --- 0.35363 0.35390 0.35416 0.35434 0.35455 Eigenvalues --- 0.35669 0.35918 0.36050 0.36687 0.37228 Eigenvalues --- 0.41132 0.41453 0.42265 0.42320 0.42781 Eigenvalues --- 0.43008 0.43759 0.45380 0.46258 0.46528 Eigenvalues --- 0.46859 0.46985 0.47178 0.47356 0.47794 Eigenvalues --- 0.48183 0.48375 0.49511 0.51573 0.52284 Eigenvalues --- 0.53085 0.54213 0.54881 0.56131 0.59465 Eigenvalues --- 0.63925 0.67621 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.20116269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39487628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.187074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995473 7.984138 6.706140 2 9 0 -2.014575 10.796672 2.824238 3 9 0 2.463413 9.476743 0.054004 4 8 0 1.049186 8.394202 4.507039 5 7 0 1.083132 11.159729 5.095711 6 7 0 2.108400 10.875182 5.925198 7 7 0 2.701500 12.489250 4.454495 8 7 0 -0.529408 7.361504 6.476526 9 7 0 3.815038 4.264633 11.912754 10 6 0 3.051146 11.699306 5.502515 11 6 0 1.454734 12.114440 4.224621 12 6 0 -0.144503 10.404036 5.144508 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387670 8.321918 4.372469 15 6 0 -1.376567 7.099655 3.447251 16 6 0 -1.519659 7.874141 5.799957 17 6 0 -2.201426 7.296656 8.061839 18 6 0 -0.888153 7.035746 7.764557 19 6 0 3.016165 4.736811 11.211171 20 6 0 0.111805 6.450759 8.664153 21 6 0 -0.089832 6.417479 10.052387 22 6 0 0.857308 5.853105 10.892013 23 6 0 2.034604 5.316316 10.349436 24 6 0 2.251945 5.351312 8.964664 25 6 0 1.295230 5.914992 8.134220 26 6 0 0.062675 9.644583 2.768711 27 6 0 1.203454 9.323690 2.033172 28 6 0 1.350292 9.800760 0.738573 29 6 0 0.393816 10.599938 0.128339 30 6 0 -0.749694 10.926430 0.851602 31 6 0 -0.894277 10.448266 2.144983 32 1 0 4.024234 11.735319 5.973470 33 1 0 0.793856 12.501164 3.462047 34 1 0 0.850299 7.942214 5.352175 35 1 0 -2.242558 8.956599 4.125280 36 1 0 -2.739553 7.104319 8.979503 37 1 0 -0.985679 6.852030 10.484583 38 1 0 0.697529 5.832696 11.965099 39 1 0 3.163956 4.934973 8.549186 40 1 0 1.454667 5.937246 7.061538 41 1 0 1.972486 8.706370 2.480781 42 1 0 0.542978 10.955985 -0.885297 43 1 0 -1.530234 11.547962 0.425599 44 1 0 -0.974827 11.057147 4.873909 45 1 0 -0.276671 10.078842 6.177618 46 1 0 -0.498246 6.482896 3.650943 47 1 0 -2.273613 6.494570 3.601251 48 1 0 -1.346432 7.412658 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893023 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622063 4.241499 4.795983 0.000000 5 N 5.414137 3.858393 5.491487 2.827689 0.000000 6 N 5.917561 5.159559 6.045873 3.047683 1.349144 7 N 7.604042 5.269149 5.338183 4.416144 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351258 9 N 9.344871 12.619551 13.023937 8.918963 10.073616 10 C 7.198111 5.800815 5.913669 3.990305 2.080796 11 C 6.559092 3.966572 5.036757 3.752919 1.344753 12 C 4.052485 3.005826 5.794336 2.422952 1.442408 13 C 4.016686 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744800 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200123 7.172807 2.922510 4.250361 17 C 1.714952 6.302181 9.520447 4.940414 5.874484 18 C 2.541750 6.310321 8.754661 4.026178 5.293008 19 C 8.184144 11.505255 12.134861 7.886120 9.076857 20 C 3.979980 7.583737 9.424506 4.683722 5.987625 21 C 4.700483 8.667648 10.763170 5.996306 6.959412 22 C 6.075093 9.888153 11.540051 6.874728 7.861830 23 C 6.759627 10.151786 11.112558 6.676678 7.915326 24 C 6.290318 9.249863 9.821597 5.529577 7.076201 25 C 4.973018 7.936090 8.907335 4.400393 6.065046 26 C 5.254779 2.375997 3.627857 2.357634 2.958365 27 C 6.423552 3.626454 2.351176 2.647218 3.572767 28 C 7.602477 4.082177 1.346350 4.033659 4.571961 29 C 7.848386 3.620348 2.355913 4.946493 5.046118 30 C 6.926488 2.346925 3.614112 4.796913 4.628839 31 C 5.593846 1.355670 4.073099 3.684500 3.622586 32 H 7.992776 6.875023 6.525136 4.707908 3.122795 33 H 6.729538 3.346548 4.852762 4.245509 2.133539 34 H 4.077369 4.769266 5.746958 0.978828 3.236106 35 H 2.858916 2.265073 6.244358 3.361191 4.105573 36 H 2.451072 7.214316 10.600179 6.001773 6.792872 37 H 4.426914 8.677540 11.295234 6.500000 7.202512 38 H 6.776696 10.749507 12.580604 7.893518 8.701405 39 H 7.115672 9.692870 9.658496 5.725161 7.416461 40 H 4.911193 7.321501 7.915248 3.567424 5.592570 41 H 6.561699 4.514862 2.593015 2.248478 3.694290 42 H 8.887207 4.508560 2.599714 5.991349 6.008805 43 H 7.368376 2.559783 4.514116 5.766954 5.365664 44 H 4.108950 2.313023 6.127859 3.364892 2.072417 45 H 3.472608 3.844574 6.735669 2.717857 2.046437 46 H 4.221860 4.646650 5.538277 2.603946 5.144013 47 H 3.518555 4.379375 6.626895 3.933198 5.938422 48 H 4.646047 3.475291 4.927546 3.337746 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428084 6.389144 0.000000 9 N 9.080903 11.158402 7.616915 0.000000 10 C 1.321595 1.358164 5.708380 9.846272 0.000000 11 C 2.203407 1.322025 5.621237 11.238234 2.086595 12 C 2.430438 3.594993 3.343565 9.958886 3.466709 13 C 3.268517 4.342281 2.936266 9.932652 4.233657 14 C 4.599199 5.839067 2.466996 10.019264 5.690945 15 C 5.704369 6.833221 3.156383 10.327384 6.707127 16 C 4.710068 6.397475 1.304278 8.879968 5.967631 17 C 5.995472 8.000916 2.305009 7.760191 7.315941 18 C 5.206134 7.320029 1.376169 6.856137 6.510277 19 C 8.151389 10.288440 6.471240 1.163345 9.003684 20 C 5.573489 7.803277 2.454857 5.389480 6.795803 21 C 6.460420 8.717474 3.724405 4.831534 7.646227 22 C 7.173265 9.427678 4.867728 3.509034 8.248496 23 C 7.104950 9.308387 5.075074 2.592286 8.078897 24 C 6.306512 8.455406 4.238823 3.509326 7.274767 25 C 5.490401 7.664127 2.858260 4.832229 6.592981 26 C 3.957622 4.230531 4.394418 11.253338 4.541644 27 C 4.286481 4.257666 5.157168 11.402657 4.592805 28 C 5.350718 4.781403 6.512093 12.711648 5.403010 29 C 6.051375 5.254573 7.186048 13.809899 6.095226 30 C 5.823462 5.228192 6.663108 13.695453 6.055965 31 C 4.846479 4.735935 5.331369 12.482962 5.329586 32 H 2.100616 2.150656 6.333955 9.546204 1.081664 33 H 3.230938 2.150396 6.103624 12.181234 3.146720 34 H 3.242449 4.990823 1.872159 8.084274 4.356842 35 H 5.084437 6.085369 3.317766 10.924915 6.119030 36 H 6.859361 8.892595 3.348997 7.722075 8.169184 37 H 6.822540 9.040769 4.065989 5.637481 8.038224 38 H 7.993599 10.234002 5.828126 3.490047 9.040002 39 H 6.579179 8.605084 4.881076 3.490968 7.419646 40 H 5.108997 7.161008 2.511434 5.648299 6.179049 41 H 4.072619 4.328648 4.902460 10.587075 4.387716 42 H 6.988557 5.960160 8.262370 14.807792 6.902722 43 H 6.628565 5.918242 7.425753 14.614156 6.840103 44 H 3.262608 3.967645 4.052723 10.891575 4.125042 45 H 2.527140 4.201039 2.745386 9.134490 3.762452 46 H 5.590976 6.852763 2.959196 9.580326 6.575518 47 H 6.617592 7.836834 3.472900 10.541603 7.684865 48 H 6.029053 6.810070 4.157566 11.271054 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953140 2.505737 1.501881 2.481034 17 C 7.162597 4.732606 4.781329 3.914692 4.691867 18 C 6.619169 4.331634 4.226596 3.661970 4.345315 19 C 10.280047 8.883223 8.850713 8.889016 9.228086 20 C 7.320532 5.299245 5.225585 4.916118 5.463733 21 C 8.294813 6.323204 6.462129 6.129662 6.763792 22 C 9.165989 7.399217 7.522827 7.323894 7.872012 23 C 9.168648 7.597676 7.555121 7.514635 7.902945 24 C 8.297196 6.772487 6.532928 6.569594 6.831153 25 C 7.331000 5.582359 5.284287 5.209801 5.523550 26 C 3.187114 2.502819 1.520209 2.534755 3.001416 27 C 3.557229 3.558728 2.529371 3.631774 3.688152 28 C 4.185278 4.691548 3.804255 4.784204 4.697730 29 C 4.494306 5.048774 4.347008 5.135728 5.138231 30 C 4.200968 4.366715 3.844401 4.425720 4.666323 31 C 3.552307 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363965 2.663330 1.921356 2.472348 3.049192 35 H 4.863312 2.745129 2.170150 1.093048 2.158217 36 H 8.080982 5.685913 5.840153 4.953272 5.697680 37 H 8.534383 6.468440 6.753665 6.299215 7.052527 38 H 9.997433 8.253886 8.482747 8.257864 8.857809 39 H 8.553833 7.242126 6.880436 7.045117 7.164631 40 H 6.797487 5.117086 4.578759 4.582209 4.736048 41 H 3.863157 3.802520 2.722929 3.875169 3.838197 42 H 5.318325 6.093917 5.431328 6.189492 6.109575 43 H 4.864514 5.049447 4.694522 5.099555 5.379724 44 H 2.728041 1.090511 2.193497 2.811292 4.225931 45 H 3.309928 1.091117 2.181710 2.753119 4.188105 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772895 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428942 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217404 5.715643 10.202179 6.705159 27 C 4.868799 7.214354 6.516002 10.419263 7.308580 28 C 6.129118 8.515601 7.875303 11.751341 8.693168 29 C 6.577127 8.977047 8.524009 12.809455 9.495017 30 C 5.864770 8.201848 7.933823 12.641746 9.044875 31 C 4.513984 6.830114 6.574568 11.406491 7.713095 32 H 6.758221 7.926024 7.030329 8.799365 7.104467 33 H 5.676928 7.564172 7.156224 11.192531 8.008402 34 H 2.412849 4.131833 3.108615 7.020927 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824475 2.746893 2.727966 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766931 4.026862 2.681370 4.593340 2.152986 41 H 4.889234 7.110347 6.236388 9.647092 6.839884 42 H 7.644923 10.048566 9.603978 13.824591 10.567638 43 H 6.510053 8.765629 8.639020 13.542159 9.826064 44 H 3.359454 5.080230 4.953285 9.799773 6.063459 45 H 2.558974 3.872405 3.486074 8.044670 4.415513 46 H 2.756285 4.797815 4.168872 8.518036 5.050294 47 H 2.702956 4.532703 4.421028 9.433045 5.596884 48 H 3.435156 5.726859 5.396925 10.189355 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968024 8.999710 8.949290 7.849516 6.649641 27 C 8.627078 9.520706 9.268770 8.057587 6.989309 28 C 10.013376 10.905015 10.627662 9.395698 8.354509 29 C 10.780242 11.773017 11.622378 10.444202 9.319624 30 C 10.267450 11.363580 11.376931 10.291431 9.073740 31 C 8.911870 10.034645 10.110801 9.076657 7.824032 32 H 7.864003 8.295898 8.019433 7.269374 6.781777 33 H 9.012476 9.970211 10.029837 9.139212 8.090627 34 H 5.029976 5.920662 5.768062 4.661273 3.470932 35 H 6.797938 8.064088 8.383668 7.524512 6.151334 36 H 2.940043 4.261531 5.278849 5.290398 4.290510 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174436 8.951736 8.568084 7.305837 6.341281 42 H 11.858813 12.839129 12.658991 11.461006 10.359980 43 H 11.003257 12.152266 12.248429 11.207987 9.956728 44 H 7.009022 8.164334 8.485000 7.726765 6.498042 45 H 5.334260 6.431818 6.740008 6.042438 4.861770 46 H 6.414793 7.393731 7.255760 6.089307 4.861980 47 H 6.811168 7.960487 8.092405 7.110128 5.798307 48 H 7.818126 8.910500 8.888982 7.764514 6.488347 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507777 5.412828 6.188427 6.973850 7.048278 33 H 3.029091 3.507962 3.875450 3.858536 3.417128 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048045 5.009089 5.062269 4.101933 36 H 7.271820 8.290020 9.587000 10.019005 9.199503 37 H 8.272368 9.073464 10.446840 11.099622 10.461871 38 H 9.975323 10.539742 11.925037 12.764314 12.310581 39 H 8.075411 8.097089 9.379282 10.520274 10.510329 40 H 5.840407 6.067584 7.410636 8.422313 8.265257 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330050 3.685522 4.786148 5.491315 5.257806 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283603 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364399 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984728 4.935564 0.000000 35 H 2.822146 7.099984 4.714195 3.478506 0.000000 36 H 7.829284 8.731049 8.488418 5.171713 5.219332 37 H 9.082411 8.324415 9.186700 5.558860 6.815400 38 H 10.966859 9.044752 10.806463 6.942922 8.936757 39 H 9.374405 7.322506 9.420383 4.961591 8.060695 40 H 7.073850 6.434611 7.515187 2.703162 5.604246 41 H 3.371245 5.057972 4.092983 3.176184 4.531400 42 H 3.392061 7.731054 4.620598 6.934214 6.071461 43 H 2.137768 7.852776 3.940812 6.552824 4.572768 44 H 2.797188 5.163290 2.684544 3.641789 2.565130 45 H 4.096347 4.613392 3.793152 2.552762 3.055524 46 H 4.260154 7.309918 6.158308 2.615793 3.063792 47 H 4.433395 8.529698 6.745955 3.862672 2.517371 48 H 3.079703 7.765091 5.621470 3.717435 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757324 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732134 9.991787 7.243520 5.377688 42 H 11.087138 12.184146 13.834907 11.494850 9.443046 43 H 9.714818 11.114471 13.068559 11.478663 9.188332 44 H 5.966156 7.011618 8.965302 8.253375 6.074665 45 H 4.771177 5.428162 7.243877 6.627340 4.575113 46 H 5.814050 6.860939 8.424834 6.308770 3.967841 47 H 5.432724 7.011905 8.900545 7.515422 5.117057 48 H 6.732095 8.111674 9.907495 8.018148 5.634684 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509638 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523866 6.455242 6.092842 4.758839 4.400455 47 H 4.916998 6.925787 6.014494 4.911580 4.844837 48 H 3.563057 5.188498 4.586302 4.420281 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717729458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173670228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2546. 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 2.89D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2252 853. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000295 -0.000003007 -0.000001838 2 9 -0.000000497 -0.000001569 -0.000000960 3 9 0.000002176 0.000002618 0.000001264 4 8 0.000000670 0.000000759 0.000000341 5 7 -0.000002095 0.000000801 0.000000935 6 7 -0.000002241 0.000001432 0.000001280 7 7 -0.000002752 0.000002265 0.000001927 8 7 0.000000328 -0.000000848 -0.000000724 9 7 0.000000114 0.000001955 0.000001218 10 6 -0.000002739 0.000002239 0.000001957 11 6 -0.000002420 0.000000921 0.000001084 12 6 -0.000001370 -0.000000330 0.000000020 13 6 0.000000007 -0.000000122 -0.000000148 14 6 0.000000799 -0.000001244 -0.000000982 15 6 0.000002265 -0.000001126 -0.000001132 16 6 0.000000539 -0.000001740 -0.000001045 17 6 -0.000000375 -0.000002556 -0.000001572 18 6 0.000000054 -0.000001378 -0.000000893 19 6 0.000000018 0.000001447 0.000000796 20 6 0.000000015 -0.000000671 -0.000000503 21 6 -0.000000685 -0.000001101 -0.000000514 22 6 -0.000000607 -0.000000440 -0.000000161 23 6 0.000000119 0.000000660 0.000000432 24 6 0.000000779 0.000001096 0.000000657 25 6 0.000000788 0.000000415 0.000000128 26 6 0.000000551 0.000000144 0.000000039 27 6 0.000001174 0.000001240 0.000000627 28 6 0.000001361 0.000001633 0.000000778 29 6 0.000001164 0.000000862 0.000000331 30 6 0.000000450 -0.000000219 -0.000000169 31 6 0.000000139 -0.000000502 -0.000000404 32 1 -0.000002991 0.000003060 0.000002493 33 1 -0.000002287 0.000000732 0.000000845 34 1 0.000000566 0.000000443 0.000000191 35 1 0.000000355 -0.000001985 -0.000001316 36 1 -0.000000726 -0.000003144 -0.000001879 37 1 -0.000001313 -0.000001915 -0.000000957 38 1 -0.000001249 -0.000000706 -0.000000234 39 1 0.000001364 0.000001947 0.000000974 40 1 0.000001341 0.000000712 0.000000206 41 1 0.000001462 0.000001842 0.000000917 42 1 0.000001364 0.000001154 0.000000495 43 1 0.000000157 -0.000000804 -0.000000539 44 1 -0.000001835 -0.000001025 -0.000000287 45 1 -0.000001691 -0.000000633 -0.000000108 46 1 0.000002719 -0.000000426 -0.000000761 47 1 0.000002730 -0.000001928 -0.000001724 48 1 0.000002598 -0.000000958 -0.000001086 ------------------------------------------------------------------- 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 0.000000138 RMS 0.000000036 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 83 DE= -2.46D-11 DEPred=-1.19D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00234 0.00289 0.00326 0.00454 0.00725 Eigenvalues --- 0.00874 0.00964 0.01531 0.01611 0.01655 Eigenvalues --- 0.01811 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02288 0.02306 0.02435 Eigenvalues --- 0.02492 0.02600 0.02962 0.03392 0.04687 Eigenvalues --- 0.04819 0.04902 0.05273 0.05518 0.05576 Eigenvalues --- 0.05637 0.06060 0.06424 0.06743 0.07309 Eigenvalues --- 0.07330 0.08469 0.08513 0.09369 0.12747 Eigenvalues --- 0.15331 0.15682 0.15806 0.15925 0.15986 Eigenvalues --- 0.15998 0.16002 0.16005 0.16008 0.16019 Eigenvalues --- 0.16038 0.16095 0.16195 0.17080 0.18582 Eigenvalues --- 0.19318 0.20667 0.21343 0.22009 0.22121 Eigenvalues --- 0.22630 0.22965 0.23443 0.23741 0.23974 Eigenvalues --- 0.24345 0.24733 0.24955 0.24983 0.25075 Eigenvalues --- 0.25227 0.25530 0.25830 0.26111 0.27633 Eigenvalues --- 0.28047 0.29663 0.29811 0.30201 0.30612 Eigenvalues --- 0.31896 0.33664 0.34388 0.34475 0.34597 Eigenvalues --- 0.34607 0.34821 0.34910 0.35004 0.35301 Eigenvalues --- 0.35363 0.35390 0.35427 0.35434 0.35457 Eigenvalues --- 0.35671 0.35918 0.36057 0.36697 0.37223 Eigenvalues --- 0.40983 0.41422 0.42288 0.42361 0.42903 Eigenvalues --- 0.42988 0.43812 0.45380 0.46350 0.46556 Eigenvalues --- 0.46856 0.47007 0.47178 0.47396 0.47798 Eigenvalues --- 0.48190 0.48505 0.49509 0.51567 0.52312 Eigenvalues --- 0.53097 0.54219 0.54822 0.56136 0.59470 Eigenvalues --- 0.64057 0.67637 1.25832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.64201212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34279602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55480 -0.00000 0.00000 -0.00001 -0.00001 -1.55481 D15 2.58893 0.00000 0.00000 -0.00001 -0.00001 2.58892 D16 0.54002 -0.00000 0.00000 -0.00001 -0.00001 0.54000 D17 1.47930 -0.00000 0.00000 -0.00001 -0.00001 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 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0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.278640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706139 2 9 0 -2.014575 10.796682 2.824239 3 9 0 2.463400 9.476728 0.053996 4 8 0 1.049183 8.394204 4.507037 5 7 0 1.083140 11.159724 5.095713 6 7 0 2.108399 10.875178 5.925210 7 7 0 2.701523 12.489227 4.454495 8 7 0 -0.529408 7.361510 6.476528 9 7 0 3.815045 4.264650 11.912757 10 6 0 3.051155 11.699291 5.502526 11 6 0 1.454757 12.114423 4.224615 12 6 0 -0.144500 10.404040 5.144508 13 6 0 -0.084156 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372471 15 6 0 -1.376577 7.099662 3.447252 16 6 0 -1.519661 7.874145 5.799958 17 6 0 -2.201430 7.296646 8.061836 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736825 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089848 6.417449 10.052385 22 6 0 0.857294 5.853079 10.892011 23 6 0 2.034608 5.316325 10.349437 24 6 0 2.251965 5.351352 8.964669 25 6 0 1.295247 5.915029 8.134224 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033168 28 6 0 1.350283 9.800752 0.738568 29 6 0 0.393809 10.599933 0.128335 30 6 0 -0.749697 10.926431 0.851600 31 6 0 -0.894280 10.448271 2.144982 32 1 0 4.024240 11.735300 5.973488 33 1 0 0.793887 12.501145 3.462032 34 1 0 0.850296 7.942218 5.352174 35 1 0 -2.242560 8.956607 4.125286 36 1 0 -2.739560 7.104304 8.979498 37 1 0 -0.985709 6.851972 10.484578 38 1 0 0.697502 5.832646 11.965094 39 1 0 3.163989 4.935041 8.549193 40 1 0 1.454697 5.937305 7.061545 41 1 0 1.972476 8.706362 2.480775 42 1 0 0.542970 10.955977 -0.885303 43 1 0 -1.530235 11.547967 0.425599 44 1 0 -0.974820 11.057156 4.873910 45 1 0 -0.276670 10.078844 6.177618 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601255 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414148 3.858397 5.491494 2.827684 0.000000 6 N 5.917565 5.159564 6.045895 3.047686 1.349144 7 N 7.604053 5.269158 5.338188 4.416130 2.190412 8 N 2.553796 5.229277 7.394590 2.727142 4.351252 9 N 9.344872 12.619551 13.023936 8.918963 10.073602 10 C 7.198117 5.800822 5.913689 3.990300 2.080796 11 C 6.559106 3.966579 5.036751 3.752904 1.344753 12 C 4.052497 3.005826 5.794339 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474860 14 C 2.853971 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803043 5.648898 2.946742 5.025110 16 C 1.735309 4.200127 7.172805 2.922510 4.250360 17 C 1.714951 6.302189 9.520446 4.940417 5.874492 18 C 2.541750 6.310325 8.754660 4.026180 5.293008 19 C 8.184145 11.505256 12.134860 7.886121 9.076844 20 C 3.979980 7.583740 9.424504 4.683723 5.987620 21 C 4.700482 8.667661 10.763180 5.996318 6.959430 22 C 6.075093 9.888163 11.540059 6.874738 7.861842 23 C 6.759628 10.151788 11.112557 6.676679 7.915315 24 C 6.290320 9.249856 9.821584 5.529567 7.076168 25 C 4.973020 7.936082 8.907321 4.400380 6.065012 26 C 5.254782 2.375997 3.627857 2.357634 2.958369 27 C 6.423553 3.626454 2.351176 2.647217 3.572772 28 C 7.602478 4.082177 1.346350 4.033658 4.571968 29 C 7.848388 3.620348 2.355913 4.946492 5.046127 30 C 6.926493 2.346925 3.614112 4.796912 4.628846 31 C 5.593852 1.355670 4.073099 3.684500 3.622591 32 H 7.992778 6.875031 6.525163 4.707905 3.122795 33 H 6.729558 3.346555 4.852740 4.245489 2.133539 34 H 4.077371 4.769266 5.746957 0.978828 3.236099 35 H 2.858916 2.265077 6.244357 3.361191 4.105574 36 H 2.451071 7.214324 10.600178 6.001777 6.792882 37 H 4.426912 8.677563 11.295253 6.500021 7.202550 38 H 6.776695 10.749523 12.580619 7.893534 8.701429 39 H 7.115675 9.692856 9.658474 5.725141 7.416410 40 H 4.911197 7.321486 7.915222 3.567395 5.592514 41 H 6.561698 4.514862 2.593015 2.248477 3.694294 42 H 8.887209 4.508560 2.599714 5.991349 6.008814 43 H 7.368382 2.559783 4.514116 5.766954 5.365672 44 H 4.108967 2.313025 6.127861 3.364892 2.072418 45 H 3.472619 3.844574 6.735671 2.717856 2.046436 46 H 4.221854 4.646650 5.538266 2.603947 5.144011 47 H 3.518543 4.379378 6.626888 3.933199 5.938421 48 H 4.646040 3.475290 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428074 6.389132 0.000000 9 N 9.080883 11.158372 7.616916 0.000000 10 C 1.321595 1.358164 5.708367 9.846242 0.000000 11 C 2.203407 1.322025 5.621228 11.238213 2.086595 12 C 2.430437 3.594993 3.343564 9.958881 3.466709 13 C 3.268521 4.342277 2.936266 9.932652 4.233657 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704371 6.833216 3.156386 10.327392 6.707126 16 C 4.710064 6.397472 1.304278 8.879969 5.967626 17 C 5.995472 8.000922 2.305009 7.760192 7.315942 18 C 5.206129 7.320025 1.376169 6.856138 6.510269 19 C 8.151369 10.288412 6.471241 1.163345 9.003655 20 C 5.573479 7.803264 2.454857 5.389481 6.795788 21 C 6.460434 8.717488 3.724408 4.831534 7.646239 22 C 7.173273 9.427685 4.867730 3.509034 8.248501 23 C 7.104932 9.308363 5.075075 2.592286 8.078872 24 C 6.306470 8.455354 4.238822 3.509326 7.274714 25 C 5.490359 7.664079 2.858257 4.832229 6.592931 26 C 3.957633 4.230532 4.394417 11.253338 4.541652 27 C 4.286498 4.257666 5.157166 11.402656 4.592818 28 C 5.350738 4.781409 6.512091 12.711648 5.403028 29 C 6.051392 5.254583 7.186047 13.809898 6.095245 30 C 5.823476 5.228203 6.663108 13.695452 6.055981 31 C 4.846489 4.735943 5.331370 12.482961 5.329597 32 H 2.100616 2.150656 6.333940 9.546167 1.081664 33 H 3.230938 2.150396 6.103617 12.181215 3.146720 34 H 3.242444 4.990807 1.872159 8.084275 4.356831 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859364 8.892605 3.348997 7.722078 8.169187 37 H 6.822575 9.040809 4.065994 5.637479 8.038260 38 H 7.993619 10.234025 5.828129 3.490046 9.040022 39 H 6.579117 8.605007 4.881073 3.490969 7.419568 40 H 5.108931 7.160933 2.511430 5.648299 6.178973 41 H 4.072637 4.328643 4.902458 10.587075 4.387727 42 H 6.988575 5.960172 8.262369 14.807791 6.902743 43 H 6.628577 5.918257 7.425754 14.614155 6.840119 44 H 3.262605 3.967649 4.052724 10.891571 4.125043 45 H 2.527135 4.201039 2.745383 9.134485 3.762448 46 H 5.590978 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836830 3.472902 10.541610 7.684863 48 H 6.029060 6.810068 4.157569 11.271063 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732616 4.781333 3.914692 4.691863 18 C 6.619169 4.331638 4.226598 3.661970 4.345315 19 C 10.280027 8.883219 8.850713 8.889017 9.228093 20 C 7.320525 5.299246 5.225587 4.916119 5.463736 21 C 8.294831 6.323223 6.462141 6.129666 6.763791 22 C 9.166000 7.399231 7.522837 7.323898 7.872013 23 C 9.168632 7.597673 7.555121 7.514637 7.902951 24 C 8.297155 6.772468 6.532918 6.569593 6.831163 25 C 7.330961 5.582338 5.284276 5.209799 5.523560 26 C 3.187109 2.502820 1.520209 2.534754 3.001414 27 C 3.557221 3.558731 2.529371 3.631771 3.688147 28 C 4.185274 4.691551 3.804255 4.784202 4.697725 29 C 4.494308 5.048777 4.347008 5.135727 5.138226 30 C 4.200973 4.366717 3.844401 4.425720 4.666321 31 C 3.552310 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526294 4.801457 5.821267 34 H 4.363949 2.663327 1.921355 2.472348 3.049195 35 H 4.863314 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685925 5.840158 4.953271 5.697674 37 H 8.534425 6.468475 6.753686 6.299222 7.052524 38 H 9.997459 8.253908 8.482762 8.257869 8.857808 39 H 8.553770 7.242095 6.880418 7.045114 7.164644 40 H 6.797423 5.117049 4.578736 4.582205 4.736064 41 H 3.863145 3.802522 2.722929 3.875166 3.838192 42 H 5.318328 6.093920 5.431328 6.189491 6.109570 43 H 4.864522 5.049449 4.694522 5.099556 5.379722 44 H 2.728048 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181710 2.753117 4.188104 46 H 5.988104 4.210844 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715645 10.202178 6.705160 27 C 4.868797 7.214354 6.516002 10.419262 7.308580 28 C 6.129116 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977049 8.524011 12.809454 9.495017 30 C 5.864772 8.201852 7.933825 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758215 7.926022 7.030318 8.799330 7.104448 33 H 5.676930 7.564187 7.156227 11.192515 8.008399 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647091 6.839883 42 H 7.644923 10.048568 9.603979 13.824590 10.567638 43 H 6.510055 8.765634 8.639023 13.542159 9.826066 44 H 3.359460 5.080244 4.953291 9.799770 6.063462 45 H 2.558975 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797811 4.168874 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968035 8.999720 8.949290 7.849506 6.649630 27 C 8.627089 9.520715 9.268770 8.057575 6.989296 28 C 10.013386 10.905025 10.627662 9.395686 8.354497 29 C 10.780253 11.773027 11.622378 10.444191 9.319613 30 C 10.267461 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824023 32 H 7.864010 8.295899 8.019402 7.269313 6.781721 33 H 9.012496 9.970225 10.029824 9.139175 8.090592 34 H 5.029988 5.920671 5.768063 4.661263 3.470920 35 H 6.797941 8.064090 8.383668 7.524510 6.151331 36 H 2.940039 4.261529 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174446 8.951745 8.568083 7.305825 6.341267 42 H 11.858824 12.839138 12.658990 11.460995 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009041 8.164349 8.484998 7.726748 6.498025 45 H 5.334280 6.431833 6.740005 6.042419 4.861748 46 H 6.414794 7.393734 7.255768 6.089321 4.861993 47 H 6.811160 7.960483 8.092410 7.110142 5.798321 48 H 7.818127 8.910503 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507787 5.412845 6.188450 6.973873 7.048297 33 H 3.029077 3.507940 3.875430 3.858524 3.417123 34 H 3.192599 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271823 8.290021 9.587001 10.019008 9.199508 37 H 8.272389 9.073484 10.446860 11.099642 10.461892 38 H 9.975338 10.539758 11.925053 12.764330 12.310596 39 H 8.075392 8.097068 9.379261 10.520254 10.510311 40 H 5.840385 6.067559 7.410612 8.422291 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960109 4.030726 45 H 3.453170 4.465140 5.683975 6.108592 5.413744 46 H 3.330046 3.685514 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002524 5.433624 48 H 2.665100 3.207609 3.966966 4.283598 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364412 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428309 4.984719 4.935548 0.000000 35 H 2.822148 7.099984 4.714198 3.478506 0.000000 36 H 7.829290 8.731049 8.488437 5.171716 5.219331 37 H 9.082432 8.324447 9.186744 5.558878 6.815407 38 H 10.966875 9.044769 10.806490 6.942935 8.936761 39 H 9.374388 7.322419 9.420325 4.961574 8.060691 40 H 7.073831 6.434530 7.515129 2.703133 5.604241 41 H 3.371245 5.057988 4.092959 3.176182 4.531398 42 H 3.392061 7.731080 4.620587 6.934213 6.071462 43 H 2.137768 7.852794 3.940815 6.552823 4.572771 44 H 2.797190 5.163289 2.684554 3.641788 2.565133 45 H 4.096347 4.613387 3.793156 2.552759 3.055521 46 H 4.260151 7.309917 6.158292 2.615797 3.063792 47 H 4.433395 8.529697 6.745949 3.862674 2.517371 48 H 3.079701 7.765097 5.621459 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185552 8.732152 9.991802 7.243498 5.377660 42 H 11.087140 12.184166 13.834923 11.494830 9.443024 43 H 9.714824 11.114492 13.068575 11.478646 9.188315 44 H 5.966171 7.011653 8.965325 8.253347 6.074634 45 H 4.771190 5.428200 7.243901 6.627309 4.575075 46 H 5.814045 6.860936 8.424834 6.308787 3.967862 47 H 5.432712 7.011890 8.900536 7.515442 5.117082 48 H 6.732090 8.111673 9.907496 8.018160 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956715 4.509640 0.000000 45 H 4.539714 7.164217 6.067575 1.773178 0.000000 46 H 3.523857 6.455233 6.092838 4.758841 4.400455 47 H 4.916992 6.925782 6.014494 4.911583 4.844835 48 H 3.563054 5.188493 4.586299 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717414869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173355741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000107 -0.000003048 -0.000001898 2 9 -0.000000425 -0.000001622 -0.000000913 3 9 0.000002151 0.000002643 0.000001269 4 8 0.000000646 0.000000736 0.000000267 5 7 -0.000002137 0.000000803 0.000000600 6 7 -0.000002020 0.000001394 0.000001465 7 7 -0.000002946 0.000002008 0.000001835 8 7 0.000000435 -0.000000867 -0.000000664 9 7 0.000000115 0.000001959 0.000001211 10 6 -0.000002690 0.000002331 0.000001990 11 6 -0.000002317 0.000001327 0.000001263 12 6 -0.000001527 -0.000000558 -0.000000049 13 6 0.000000245 -0.000000120 -0.000000157 14 6 0.000000736 -0.000001356 -0.000000893 15 6 0.000002323 -0.000001065 -0.000001073 16 6 0.000000214 -0.000001583 -0.000001218 17 6 -0.000000430 -0.000002491 -0.000001636 18 6 -0.000000003 -0.000001467 -0.000000728 19 6 0.000000088 0.000001394 0.000000851 20 6 0.000000048 -0.000000691 -0.000000350 21 6 -0.000000707 -0.000001033 -0.000000644 22 6 -0.000000538 -0.000000443 -0.000000176 23 6 -0.000000008 0.000000719 0.000000488 24 6 0.000000780 0.000001075 0.000000559 25 6 0.000000773 0.000000368 0.000000132 26 6 0.000000444 0.000000214 0.000000046 27 6 0.000001276 0.000001273 0.000000511 28 6 0.000001383 0.000001577 0.000000876 29 6 0.000001158 0.000000887 0.000000303 30 6 0.000000519 -0.000000216 -0.000000266 31 6 0.000000014 -0.000000513 -0.000000261 32 1 -0.000003010 0.000003056 0.000002479 33 1 -0.000002282 0.000000682 0.000000908 34 1 0.000000575 0.000000381 0.000000307 35 1 0.000000336 -0.000001952 -0.000001344 36 1 -0.000000638 -0.000003163 -0.000001870 37 1 -0.000001298 -0.000001868 -0.000000979 38 1 -0.000001231 -0.000000681 -0.000000228 39 1 0.000001357 0.000001905 0.000000980 40 1 0.000001310 0.000000697 0.000000176 41 1 0.000001438 0.000001860 0.000000908 42 1 0.000001358 0.000001158 0.000000502 43 1 0.000000143 -0.000000803 -0.000000541 44 1 -0.000001852 -0.000000982 -0.000000406 45 1 -0.000001715 -0.000000591 -0.000000029 46 1 0.000002703 -0.000000432 -0.000000774 47 1 0.000002715 -0.000001948 -0.000001736 48 1 0.000002599 -0.000000952 -0.000001090 ------------------------------------------------------------------- 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 0.000000260 RMS 0.000000048 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= -4.55D-13 DEPred=-9.28D-12 R= 4.90D-02 Trust test= 4.90D-02 RLast= 6.54D-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 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00240 0.00302 0.00346 0.00507 0.00644 Eigenvalues --- 0.00878 0.00969 0.01528 0.01622 0.01656 Eigenvalues --- 0.01811 0.01906 0.02045 0.02064 0.02124 Eigenvalues --- 0.02138 0.02155 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02309 0.02437 Eigenvalues --- 0.02493 0.02624 0.02958 0.03391 0.04690 Eigenvalues --- 0.04822 0.04916 0.05271 0.05511 0.05570 Eigenvalues --- 0.05637 0.06055 0.06466 0.06722 0.07244 Eigenvalues --- 0.07329 0.08483 0.08492 0.09367 0.12727 Eigenvalues --- 0.15224 0.15673 0.15791 0.15914 0.15986 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16019 Eigenvalues --- 0.16037 0.16098 0.16176 0.17006 0.18572 Eigenvalues --- 0.19295 0.20735 0.21340 0.22010 0.22180 Eigenvalues --- 0.22720 0.22969 0.23424 0.23741 0.23963 Eigenvalues --- 0.24360 0.24734 0.24961 0.24982 0.25079 Eigenvalues --- 0.25235 0.25550 0.25833 0.26108 0.27666 Eigenvalues --- 0.27877 0.29630 0.29801 0.30209 0.30600 Eigenvalues --- 0.31917 0.33680 0.34387 0.34476 0.34600 Eigenvalues --- 0.34616 0.34820 0.34910 0.34997 0.35301 Eigenvalues --- 0.35363 0.35390 0.35430 0.35434 0.35455 Eigenvalues --- 0.35670 0.35919 0.36052 0.36701 0.37222 Eigenvalues --- 0.40905 0.41449 0.42293 0.42324 0.42871 Eigenvalues --- 0.42926 0.43762 0.45379 0.46398 0.46541 Eigenvalues --- 0.46863 0.47010 0.47184 0.47360 0.47803 Eigenvalues --- 0.48194 0.48428 0.49532 0.51479 0.52278 Eigenvalues --- 0.53123 0.54223 0.54994 0.56174 0.59458 Eigenvalues --- 0.63869 0.67598 1.25802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.84399727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40183421D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.112062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995473 7.984138 6.706141 2 9 0 -2.014575 10.796672 2.824238 3 9 0 2.463414 9.476743 0.054005 4 8 0 1.049186 8.394202 4.507039 5 7 0 1.083132 11.159730 5.095711 6 7 0 2.108401 10.875183 5.925197 7 7 0 2.701499 12.489252 4.454492 8 7 0 -0.529408 7.361504 6.476527 9 7 0 3.815037 4.264630 11.912754 10 6 0 3.051146 11.699309 5.502512 11 6 0 1.454733 12.114441 4.224619 12 6 0 -0.144503 10.404036 5.144508 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387670 8.321918 4.372469 15 6 0 -1.376567 7.099655 3.447252 16 6 0 -1.519659 7.874142 5.799957 17 6 0 -2.201426 7.296657 8.061839 18 6 0 -0.888153 7.035746 7.764558 19 6 0 3.016164 4.736810 11.211170 20 6 0 0.111805 6.450758 8.664153 21 6 0 -0.089833 6.417477 10.052388 22 6 0 0.857308 5.853103 10.892013 23 6 0 2.034604 5.316315 10.349436 24 6 0 2.251945 5.351312 8.964664 25 6 0 1.295230 5.914993 8.134221 26 6 0 0.062676 9.644583 2.768712 27 6 0 1.203454 9.323690 2.033172 28 6 0 1.350293 9.800760 0.738574 29 6 0 0.393816 10.599937 0.128339 30 6 0 -0.749693 10.926429 0.851602 31 6 0 -0.894277 10.448266 2.144983 32 1 0 4.024235 11.735322 5.973466 33 1 0 0.793854 12.501165 3.462046 34 1 0 0.850299 7.942214 5.352176 35 1 0 -2.242557 8.956599 4.125281 36 1 0 -2.739553 7.104320 8.979504 37 1 0 -0.985680 6.852028 10.484583 38 1 0 0.697528 5.832693 11.965099 39 1 0 3.163956 4.934973 8.549186 40 1 0 1.454667 5.937247 7.061538 41 1 0 1.972486 8.706370 2.480781 42 1 0 0.542979 10.955984 -0.885297 43 1 0 -1.530233 11.547962 0.425599 44 1 0 -0.974827 11.057147 4.873909 45 1 0 -0.276670 10.078842 6.177618 46 1 0 -0.498246 6.482896 3.650944 47 1 0 -2.273613 6.494570 3.601252 48 1 0 -1.346431 7.412658 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893023 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622063 4.241499 4.795983 0.000000 5 N 5.414137 3.858392 5.491486 2.827690 0.000000 6 N 5.917562 5.159558 6.045872 3.047683 1.349144 7 N 7.604042 5.269147 5.338182 4.416145 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351259 9 N 9.344871 12.619551 13.023937 8.918963 10.073618 10 C 7.198112 5.800814 5.913667 3.990306 2.080796 11 C 6.559092 3.966571 5.036757 3.752920 1.344753 12 C 4.052485 3.005826 5.794336 2.422952 1.442408 13 C 4.016686 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744800 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200123 7.172807 2.922510 4.250361 17 C 1.714952 6.302181 9.520447 4.940414 5.874485 18 C 2.541750 6.310321 8.754661 4.026178 5.293009 19 C 8.184144 11.505256 12.134861 7.886120 9.076859 20 C 3.979980 7.583737 9.424506 4.683722 5.987627 21 C 4.700483 8.667649 10.763170 5.996307 6.959415 22 C 6.075093 9.888154 11.540051 6.874728 7.861833 23 C 6.759627 10.151787 11.112558 6.676678 7.915329 24 C 6.290318 9.249863 9.821596 5.529577 7.076203 25 C 4.973018 7.936090 8.907334 4.400393 6.065047 26 C 5.254779 2.375997 3.627857 2.357634 2.958365 27 C 6.423552 3.626454 2.351176 2.647218 3.572766 28 C 7.602477 4.082177 1.346350 4.033659 4.571960 29 C 7.848386 3.620348 2.355913 4.946493 5.046117 30 C 6.926488 2.346925 3.614112 4.796913 4.628838 31 C 5.593846 1.355670 4.073099 3.684500 3.622585 32 H 7.992777 6.875022 6.525134 4.707908 3.122795 33 H 6.729537 3.346546 4.852763 4.245510 2.133539 34 H 4.077369 4.769266 5.746958 0.978828 3.236107 35 H 2.858916 2.265073 6.244358 3.361191 4.105573 36 H 2.451072 7.214316 10.600179 6.001773 6.792873 37 H 4.426914 8.677542 11.295235 6.500001 7.202515 38 H 6.776696 10.749508 12.580605 7.893519 8.701408 39 H 7.115672 9.692870 9.658495 5.725160 7.416462 40 H 4.911193 7.321500 7.915247 3.567423 5.592570 41 H 6.561699 4.514862 2.593015 2.248478 3.694290 42 H 8.887207 4.508560 2.599714 5.991349 6.008804 43 H 7.368376 2.559783 4.514116 5.766954 5.365663 44 H 4.108950 2.313024 6.127859 3.364892 2.072417 45 H 3.472608 3.844575 6.735668 2.717856 2.046437 46 H 4.221860 4.646650 5.538277 2.603946 5.144014 47 H 3.518556 4.379375 6.626895 3.933198 5.938422 48 H 4.646047 3.475291 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428086 6.389146 0.000000 9 N 9.080906 11.158406 7.616915 0.000000 10 C 1.321595 1.358164 5.708382 9.846277 0.000000 11 C 2.203407 1.322025 5.621238 11.238237 2.086595 12 C 2.430438 3.594993 3.343565 9.958886 3.466709 13 C 3.268517 4.342281 2.936266 9.932652 4.233657 14 C 4.599200 5.839067 2.466996 10.019264 5.690945 15 C 5.704369 6.833221 3.156382 10.327383 6.707127 16 C 4.710069 6.397475 1.304278 8.879968 5.967632 17 C 5.995474 8.000917 2.305009 7.760191 7.315943 18 C 5.206137 7.320031 1.376169 6.856137 6.510280 19 C 8.151392 10.288444 6.471240 1.163345 9.003688 20 C 5.573492 7.803279 2.454857 5.389480 6.795806 21 C 6.460424 8.717478 3.724405 4.831534 7.646232 22 C 7.173270 9.427682 4.867728 3.509034 8.248501 23 C 7.104953 9.308391 5.075074 2.592286 8.078901 24 C 6.306514 8.455409 4.238823 3.509326 7.274770 25 C 5.490403 7.664129 2.858259 4.832229 6.592984 26 C 3.957621 4.230530 4.394418 11.253338 4.541643 27 C 4.286480 4.257665 5.157168 11.402657 4.592804 28 C 5.350717 4.781402 6.512093 12.711648 5.403008 29 C 6.051373 5.254570 7.186048 13.809898 6.095224 30 C 5.823461 5.228189 6.663108 13.695452 6.055963 31 C 4.846478 4.735933 5.331369 12.482962 5.329585 32 H 2.100616 2.150656 6.333957 9.546210 1.081663 33 H 3.230938 2.150396 6.103624 12.181236 3.146720 34 H 3.242450 4.990824 1.872159 8.084274 4.356844 35 H 5.084437 6.085369 3.317766 10.924915 6.119029 36 H 6.859363 8.892597 3.348997 7.722075 8.169186 37 H 6.822545 9.040773 4.065989 5.637480 8.038229 38 H 7.993603 10.234006 5.828126 3.490047 9.040007 39 H 6.579180 8.605086 4.881076 3.490968 7.419648 40 H 5.108998 7.161009 2.511434 5.648299 6.179050 41 H 4.072619 4.328648 4.902460 10.587075 4.387715 42 H 6.988555 5.960157 8.262370 14.807791 6.902720 43 H 6.628564 5.918240 7.425753 14.614156 6.840101 44 H 3.262608 3.967645 4.052723 10.891575 4.125042 45 H 2.527141 4.201039 2.745387 9.134490 3.762452 46 H 5.590976 6.852763 2.959196 9.580325 6.575519 47 H 6.617593 7.836834 3.472900 10.541601 7.684865 48 H 6.029053 6.810069 4.157566 11.271053 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953140 2.505737 1.501881 2.481033 17 C 7.162598 4.732606 4.781329 3.914692 4.691867 18 C 6.619171 4.331634 4.226596 3.661970 4.345315 19 C 10.280049 8.883224 8.850713 8.889015 9.228085 20 C 7.320534 5.299246 5.225585 4.916118 5.463733 21 C 8.294816 6.323206 6.462130 6.129662 6.763791 22 C 9.165992 7.399219 7.522827 7.323895 7.872011 23 C 9.168651 7.597677 7.555121 7.514635 7.902944 24 C 8.297198 6.772487 6.532928 6.569593 6.831152 25 C 7.331002 5.582358 5.284287 5.209800 5.523550 26 C 3.187113 2.502819 1.520209 2.534755 3.001416 27 C 3.557229 3.558728 2.529371 3.631774 3.688152 28 C 4.185277 4.691548 3.804255 4.784204 4.697730 29 C 4.494305 5.048774 4.347008 5.135728 5.138231 30 C 4.200966 4.366715 3.844401 4.425720 4.666323 31 C 3.552306 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595698 7.552471 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363966 2.663330 1.921356 2.472348 3.049192 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080983 5.685913 5.840153 4.953272 5.697680 37 H 8.534386 6.468442 6.753666 6.299215 7.052527 38 H 9.997437 8.253887 8.482747 8.257864 8.857809 39 H 8.553834 7.242126 6.880435 7.045116 7.164630 40 H 6.797488 5.117085 4.578758 4.582208 4.736048 41 H 3.863158 3.802520 2.722929 3.875169 3.838197 42 H 5.318324 6.093917 5.431328 6.189492 6.109575 43 H 4.864512 5.049447 4.694522 5.099555 5.379724 44 H 2.728041 1.090511 2.193497 2.811291 4.225931 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217404 5.715644 10.202178 6.705159 27 C 4.868799 7.214354 6.516002 10.419263 7.308580 28 C 6.129118 8.515601 7.875303 11.751340 8.693168 29 C 6.577127 8.977047 8.524010 12.809455 9.495017 30 C 5.864770 8.201848 7.933823 12.641746 9.044876 31 C 4.513984 6.830114 6.574568 11.406491 7.713096 32 H 6.758222 7.926027 7.030332 8.799371 7.104471 33 H 5.676928 7.564172 7.156225 11.192533 8.008404 34 H 2.412849 4.131833 3.108615 7.020927 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236388 9.647091 6.839884 42 H 7.644923 10.048566 9.603978 13.824591 10.567638 43 H 6.510053 8.765629 8.639020 13.542159 9.826064 44 H 3.359454 5.080229 4.953284 9.799773 6.063459 45 H 2.558975 3.872406 3.486075 8.044670 4.415513 46 H 2.756285 4.797815 4.168872 8.518035 5.050294 47 H 2.702956 4.532703 4.421028 9.433044 5.596884 48 H 3.435156 5.726859 5.396924 10.189354 6.502839 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968024 8.999711 8.949290 7.849516 6.649641 27 C 8.627078 9.520707 9.268770 8.057586 6.989308 28 C 10.013376 10.905016 10.627662 9.395697 8.354508 29 C 10.780243 11.773018 11.622378 10.444202 9.319624 30 C 10.267450 11.363580 11.376931 10.291431 9.073739 31 C 8.911871 10.034645 10.110802 9.076657 7.824032 32 H 7.864008 8.295904 8.019438 7.269378 6.781781 33 H 9.012478 9.970214 10.029839 9.139214 8.090628 34 H 5.029977 5.920662 5.768062 4.661272 3.470932 35 H 6.797938 8.064088 8.383668 7.524512 6.151334 36 H 2.940043 4.261531 5.278850 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951736 8.568084 7.305837 6.341280 42 H 11.858813 12.839129 12.658990 11.461006 10.359979 43 H 11.003258 12.152267 12.248429 11.207987 9.956728 44 H 7.009022 8.164335 8.485000 7.726764 6.498041 45 H 5.334261 6.431819 6.740009 6.042438 4.861770 46 H 6.414793 7.393731 7.255759 6.089307 4.861979 47 H 6.811167 7.960487 8.092404 7.110127 5.798307 48 H 7.818126 8.910499 8.888982 7.764513 6.488346 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507775 5.412826 6.188424 6.973847 7.048276 33 H 3.029091 3.507962 3.875451 3.858536 3.417126 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048045 5.009088 5.062269 4.101933 36 H 7.271820 8.290020 9.587000 10.019005 9.199503 37 H 8.272369 9.073465 10.446841 11.099623 10.461872 38 H 9.975323 10.539743 11.925038 12.764315 12.310581 39 H 8.075410 8.097088 9.379281 10.520273 10.510328 40 H 5.840406 6.067583 7.410635 8.422312 8.265256 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685522 4.786148 5.491315 5.257806 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283603 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984730 4.935565 0.000000 35 H 2.822146 7.099984 4.714193 3.478506 0.000000 36 H 7.829284 8.731052 8.488418 5.171713 5.219332 37 H 9.082412 8.324420 9.186703 5.558861 6.815401 38 H 10.966860 9.044759 10.806466 6.942922 8.936757 39 H 9.374405 7.322509 9.420384 4.961591 8.060695 40 H 7.073849 6.434613 7.515187 2.703161 5.604245 41 H 3.371245 5.057971 4.092985 3.176184 4.531400 42 H 3.392061 7.731051 4.620597 6.934214 6.071461 43 H 2.137768 7.852773 3.940810 6.552824 4.572768 44 H 2.797188 5.163290 2.684544 3.641789 2.565129 45 H 4.096347 4.613392 3.793152 2.552762 3.055525 46 H 4.260154 7.309919 6.158308 2.615793 3.063792 47 H 4.433395 8.529699 6.745955 3.862672 2.517371 48 H 3.079703 7.765090 5.621470 3.717435 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732134 9.991787 7.243519 5.377687 42 H 11.087138 12.184147 13.834908 11.494849 9.443045 43 H 9.714818 11.114472 13.068560 11.478662 9.188332 44 H 5.966155 7.011619 8.965303 8.253375 6.074664 45 H 4.771178 5.428164 7.243878 6.627339 4.575112 46 H 5.814050 6.860938 8.424833 6.308769 3.967841 47 H 5.432724 7.011904 8.900545 7.515421 5.117056 48 H 6.732095 8.111674 9.907495 8.018147 5.634683 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509638 0.000000 45 H 4.539712 7.164215 6.067574 1.773178 0.000000 46 H 3.523866 6.455241 6.092842 4.758838 4.400455 47 H 4.916998 6.925787 6.014494 4.911579 4.844837 48 H 3.563056 5.188498 4.586302 4.420281 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717529649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173470406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000303 -0.000003003 -0.000001839 2 9 -0.000000496 -0.000001571 -0.000000957 3 9 0.000002172 0.000002619 0.000001265 4 8 0.000000664 0.000000760 0.000000348 5 7 -0.000002109 0.000000769 0.000000947 6 7 -0.000002259 0.000001448 0.000001257 7 7 -0.000002715 0.000002268 0.000001940 8 7 0.000000348 -0.000000851 -0.000000717 9 7 0.000000107 0.000001961 0.000001211 10 6 -0.000002740 0.000002247 0.000001950 11 6 -0.000002424 0.000000914 0.000001102 12 6 -0.000001363 -0.000000323 0.000000022 13 6 0.000000012 -0.000000109 -0.000000149 14 6 0.000000800 -0.000001244 -0.000000982 15 6 0.000002265 -0.000001132 -0.000001137 16 6 0.000000533 -0.000001747 -0.000001014 17 6 -0.000000374 -0.000002555 -0.000001585 18 6 0.000000056 -0.000001376 -0.000000914 19 6 0.000000082 0.000001407 0.000000854 20 6 0.000000016 -0.000000667 -0.000000508 21 6 -0.000000708 -0.000001092 -0.000000516 22 6 -0.000000652 -0.000000416 -0.000000145 23 6 0.000000124 0.000000658 0.000000432 24 6 0.000000778 0.000001100 0.000000601 25 6 0.000000788 0.000000418 0.000000105 26 6 0.000000539 0.000000146 0.000000032 27 6 0.000001163 0.000001243 0.000000634 28 6 0.000001376 0.000001630 0.000000771 29 6 0.000001153 0.000000865 0.000000334 30 6 0.000000450 -0.000000220 -0.000000167 31 6 0.000000157 -0.000000511 -0.000000401 32 1 -0.000002987 0.000003059 0.000002496 33 1 -0.000002301 0.000000736 0.000000832 34 1 0.000000563 0.000000445 0.000000190 35 1 0.000000356 -0.000001984 -0.000001318 36 1 -0.000000726 -0.000003143 -0.000001874 37 1 -0.000001310 -0.000001916 -0.000000962 38 1 -0.000001251 -0.000000706 -0.000000221 39 1 0.000001372 0.000001943 0.000000970 40 1 0.000001337 0.000000712 0.000000219 41 1 0.000001462 0.000001842 0.000000917 42 1 0.000001365 0.000001155 0.000000493 43 1 0.000000158 -0.000000804 -0.000000540 44 1 -0.000001833 -0.000001028 -0.000000285 45 1 -0.000001688 -0.000000632 -0.000000119 46 1 0.000002717 -0.000000426 -0.000000761 47 1 0.000002729 -0.000001929 -0.000001725 48 1 0.000002597 -0.000000959 -0.000001084 ------------------------------------------------------------------- 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 0.000000134 RMS 0.000000034 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= 4.27D-11 DEPred=-1.11D-11 R=-3.84D+00 Trust test=-3.84D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00289 0.00326 0.00453 0.00725 Eigenvalues --- 0.00874 0.00963 0.01533 0.01612 0.01656 Eigenvalues --- 0.01811 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02288 0.02308 0.02437 Eigenvalues --- 0.02493 0.02600 0.02970 0.03392 0.04688 Eigenvalues --- 0.04819 0.04901 0.05273 0.05522 0.05577 Eigenvalues --- 0.05638 0.06062 0.06439 0.06743 0.07311 Eigenvalues --- 0.07331 0.08469 0.08512 0.09371 0.12746 Eigenvalues --- 0.15331 0.15678 0.15805 0.15920 0.15986 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16020 Eigenvalues --- 0.16040 0.16094 0.16201 0.17084 0.18588 Eigenvalues --- 0.19333 0.20679 0.21353 0.22008 0.22119 Eigenvalues --- 0.22634 0.22970 0.23446 0.23738 0.23973 Eigenvalues --- 0.24359 0.24735 0.24959 0.24985 0.25081 Eigenvalues --- 0.25233 0.25536 0.25829 0.26115 0.27677 Eigenvalues --- 0.28078 0.29668 0.29825 0.30212 0.30617 Eigenvalues --- 0.31910 0.33667 0.34389 0.34477 0.34600 Eigenvalues --- 0.34607 0.34820 0.34913 0.35006 0.35302 Eigenvalues --- 0.35363 0.35390 0.35429 0.35434 0.35457 Eigenvalues --- 0.35671 0.35918 0.36062 0.36707 0.37218 Eigenvalues --- 0.40883 0.41427 0.42295 0.42383 0.42863 Eigenvalues --- 0.42957 0.43804 0.45380 0.46390 0.46560 Eigenvalues --- 0.46858 0.47010 0.47181 0.47380 0.47802 Eigenvalues --- 0.48183 0.48553 0.49515 0.51556 0.52319 Eigenvalues --- 0.53155 0.54235 0.54896 0.56177 0.59465 Eigenvalues --- 0.64034 0.67643 1.25811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.46025169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34571918D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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-0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.004920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984130 6.706139 2 9 0 -2.014574 10.796682 2.824239 3 9 0 2.463400 9.476728 0.053996 4 8 0 1.049183 8.394204 4.507037 5 7 0 1.083140 11.159725 5.095713 6 7 0 2.108400 10.875178 5.925210 7 7 0 2.701523 12.489227 4.454495 8 7 0 -0.529408 7.361510 6.476528 9 7 0 3.815045 4.264649 11.912757 10 6 0 3.051155 11.699291 5.502525 11 6 0 1.454756 12.114423 4.224614 12 6 0 -0.144500 10.404040 5.144508 13 6 0 -0.084156 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372471 15 6 0 -1.376577 7.099662 3.447252 16 6 0 -1.519661 7.874145 5.799958 17 6 0 -2.201430 7.296647 8.061836 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736825 11.211173 20 6 0 0.111804 6.450761 8.664153 21 6 0 -0.089848 6.417449 10.052385 22 6 0 0.857294 5.853078 10.892011 23 6 0 2.034608 5.316325 10.349437 24 6 0 2.251965 5.351353 8.964669 25 6 0 1.295248 5.915029 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033168 28 6 0 1.350283 9.800751 0.738568 29 6 0 0.393809 10.599933 0.128335 30 6 0 -0.749697 10.926431 0.851600 31 6 0 -0.894279 10.448271 2.144983 32 1 0 4.024240 11.735301 5.973488 33 1 0 0.793887 12.501145 3.462032 34 1 0 0.850296 7.942218 5.352174 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739560 7.104304 8.979498 37 1 0 -0.985709 6.851972 10.484578 38 1 0 0.697502 5.832645 11.965094 39 1 0 3.163989 4.935041 8.549193 40 1 0 1.454697 5.937305 7.061545 41 1 0 1.972476 8.706362 2.480775 42 1 0 0.542970 10.955977 -0.885303 43 1 0 -1.530235 11.547967 0.425599 44 1 0 -0.974821 11.057156 4.873910 45 1 0 -0.276670 10.078844 6.177618 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601255 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414148 3.858397 5.491494 2.827685 0.000000 6 N 5.917565 5.159564 6.045895 3.047686 1.349144 7 N 7.604053 5.269157 5.338187 4.416130 2.190412 8 N 2.553796 5.229277 7.394590 2.727142 4.351252 9 N 9.344871 12.619551 13.023936 8.918963 10.073602 10 C 7.198117 5.800822 5.913689 3.990300 2.080796 11 C 6.559106 3.966579 5.036751 3.752904 1.344753 12 C 4.052497 3.005826 5.794339 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474860 14 C 2.853971 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648898 2.946742 5.025110 16 C 1.735309 4.200127 7.172805 2.922510 4.250360 17 C 1.714951 6.302189 9.520446 4.940417 5.874492 18 C 2.541750 6.310325 8.754660 4.026180 5.293008 19 C 8.184145 11.505256 12.134860 7.886120 9.076844 20 C 3.979980 7.583740 9.424504 4.683723 5.987620 21 C 4.700482 8.667661 10.763180 5.996319 6.959431 22 C 6.075093 9.888164 11.540059 6.874738 7.861842 23 C 6.759628 10.151788 11.112557 6.676679 7.915316 24 C 6.290320 9.249856 9.821584 5.529567 7.076168 25 C 4.973020 7.936082 8.907321 4.400380 6.065012 26 C 5.254782 2.375997 3.627857 2.357634 2.958369 27 C 6.423553 3.626454 2.351176 2.647217 3.572772 28 C 7.602478 4.082177 1.346350 4.033658 4.571968 29 C 7.848388 3.620348 2.355913 4.946493 5.046126 30 C 6.926493 2.346925 3.614112 4.796912 4.628846 31 C 5.593851 1.355670 4.073099 3.684500 3.622591 32 H 7.992778 6.875031 6.525163 4.707905 3.122795 33 H 6.729557 3.346555 4.852740 4.245489 2.133539 34 H 4.077371 4.769266 5.746957 0.978828 3.236099 35 H 2.858916 2.265077 6.244357 3.361191 4.105574 36 H 2.451071 7.214324 10.600178 6.001777 6.792882 37 H 4.426913 8.677563 11.295254 6.500021 7.202551 38 H 6.776695 10.749523 12.580619 7.893534 8.701430 39 H 7.115674 9.692855 9.658473 5.725141 7.416410 40 H 4.911197 7.321485 7.915222 3.567394 5.592514 41 H 6.561698 4.514862 2.593015 2.248477 3.694294 42 H 8.887209 4.508560 2.599714 5.991349 6.008814 43 H 7.368382 2.559783 4.514116 5.766954 5.365671 44 H 4.108967 2.313025 6.127862 3.364892 2.072418 45 H 3.472619 3.844574 6.735671 2.717856 2.046436 46 H 4.221854 4.646650 5.538266 2.603947 5.144011 47 H 3.518543 4.379378 6.626888 3.933199 5.938421 48 H 4.646040 3.475290 4.927540 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428074 6.389133 0.000000 9 N 9.080883 11.158373 7.616916 0.000000 10 C 1.321595 1.358164 5.708368 9.846243 0.000000 11 C 2.203407 1.322025 5.621228 11.238214 2.086595 12 C 2.430437 3.594993 3.343564 9.958881 3.466709 13 C 3.268521 4.342277 2.936266 9.932652 4.233657 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704372 6.833216 3.156386 10.327391 6.707126 16 C 4.710064 6.397472 1.304278 8.879969 5.967627 17 C 5.995473 8.000922 2.305009 7.760192 7.315942 18 C 5.206129 7.320025 1.376169 6.856137 6.510270 19 C 8.151370 10.288413 6.471241 1.163345 9.003656 20 C 5.573479 7.803265 2.454857 5.389480 6.795789 21 C 6.460434 8.717489 3.724408 4.831533 7.646240 22 C 7.173274 9.427686 4.867730 3.509034 8.248502 23 C 7.104933 9.308364 5.075075 2.592286 8.078872 24 C 6.306470 8.455355 4.238822 3.509326 7.274714 25 C 5.490359 7.664079 2.858257 4.832229 6.592931 26 C 3.957633 4.230532 4.394417 11.253338 4.541652 27 C 4.286498 4.257666 5.157166 11.402656 4.592818 28 C 5.350738 4.781408 6.512091 12.711648 5.403028 29 C 6.051392 5.254583 7.186047 13.809898 6.095244 30 C 5.823475 5.228203 6.663108 13.695452 6.055980 31 C 4.846489 4.735942 5.331370 12.482961 5.329597 32 H 2.100616 2.150656 6.333941 9.546168 1.081663 33 H 3.230938 2.150396 6.103617 12.181215 3.146719 34 H 3.242445 4.990807 1.872159 8.084275 4.356832 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859364 8.892605 3.348997 7.722078 8.169188 37 H 6.822576 9.040810 4.065994 5.637479 8.038261 38 H 7.993620 10.234026 5.828129 3.490046 9.040023 39 H 6.579117 8.605007 4.881073 3.490969 7.419568 40 H 5.108931 7.160933 2.511430 5.648299 6.178973 41 H 4.072637 4.328643 4.902458 10.587075 4.387727 42 H 6.988575 5.960171 8.262369 14.807791 6.902742 43 H 6.628577 5.918256 7.425754 14.614155 6.840118 44 H 3.262605 3.967649 4.052724 10.891571 4.125043 45 H 2.527135 4.201039 2.745383 9.134485 3.762448 46 H 5.590979 6.852753 2.959201 9.580336 6.575515 47 H 6.617593 7.836830 3.472902 10.541609 7.684863 48 H 6.029060 6.810068 4.157569 11.271062 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732616 4.781333 3.914692 4.691862 18 C 6.619169 4.331638 4.226598 3.661970 4.345315 19 C 10.280028 8.883219 8.850713 8.889017 9.228093 20 C 7.320526 5.299246 5.225587 4.916119 5.463736 21 C 8.294832 6.323223 6.462141 6.129666 6.763791 22 C 9.166001 7.399232 7.522837 7.323898 7.872013 23 C 9.168632 7.597674 7.555121 7.514637 7.902951 24 C 8.297155 6.772468 6.532918 6.569593 6.831163 25 C 7.330961 5.582338 5.284276 5.209799 5.523560 26 C 3.187109 2.502820 1.520209 2.534754 3.001414 27 C 3.557220 3.558731 2.529371 3.631771 3.688147 28 C 4.185274 4.691551 3.804255 4.784202 4.697725 29 C 4.494307 5.048776 4.347008 5.135727 5.138226 30 C 4.200972 4.366717 3.844401 4.425720 4.666321 31 C 3.552310 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526294 4.801457 5.821266 34 H 4.363950 2.663327 1.921355 2.472348 3.049195 35 H 4.863314 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685925 5.840158 4.953271 5.697674 37 H 8.534426 6.468475 6.753687 6.299222 7.052524 38 H 9.997459 8.253909 8.482762 8.257869 8.857808 39 H 8.553770 7.242094 6.880418 7.045113 7.164644 40 H 6.797423 5.117048 4.578735 4.582205 4.736063 41 H 3.863145 3.802522 2.722929 3.875166 3.838192 42 H 5.318327 6.093920 5.431328 6.189491 6.109570 43 H 4.864521 5.049449 4.694522 5.099556 5.379722 44 H 2.728048 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181710 2.753117 4.188104 46 H 5.988104 4.210844 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715645 10.202178 6.705160 27 C 4.868797 7.214354 6.516002 10.419262 7.308580 28 C 6.129116 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977049 8.524011 12.809454 9.495017 30 C 5.864772 8.201852 7.933825 12.641746 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713098 32 H 6.758215 7.926022 7.030318 8.799331 7.104449 33 H 5.676930 7.564187 7.156227 11.192515 8.008399 34 H 2.412849 4.131836 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647091 6.839883 42 H 7.644923 10.048568 9.603979 13.824590 10.567638 43 H 6.510055 8.765634 8.639023 13.542158 9.826066 44 H 3.359460 5.080243 4.953291 9.799770 6.063462 45 H 2.558975 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797811 4.168874 8.518045 5.050299 47 H 2.702954 4.532693 4.421026 9.433051 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968035 8.999720 8.949290 7.849506 6.649630 27 C 8.627089 9.520716 9.268770 8.057575 6.989296 28 C 10.013386 10.905025 10.627662 9.395686 8.354496 29 C 10.780254 11.773027 11.622378 10.444191 9.319613 30 C 10.267462 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824023 32 H 7.864011 8.295900 8.019403 7.269314 6.781722 33 H 9.012497 9.970225 10.029824 9.139176 8.090592 34 H 5.029988 5.920671 5.768063 4.661263 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940039 4.261529 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174446 8.951745 8.568083 7.305825 6.341267 42 H 11.858824 12.839139 12.658990 11.460995 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009041 8.164349 8.484998 7.726748 6.498025 45 H 5.334280 6.431833 6.740005 6.042419 4.861748 46 H 6.414794 7.393734 7.255768 6.089321 4.861993 47 H 6.811160 7.960483 8.092410 7.110141 5.798321 48 H 7.818127 8.910503 8.888989 7.764523 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507787 5.412845 6.188450 6.973873 7.048296 33 H 3.029077 3.507940 3.875430 3.858524 3.417123 34 H 3.192599 3.612335 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271823 8.290021 9.587001 10.019007 9.199507 37 H 8.272389 9.073484 10.446860 11.099643 10.461893 38 H 9.975338 10.539758 11.925053 12.764330 12.310597 39 H 8.075392 8.097068 9.379261 10.520254 10.510311 40 H 5.840384 6.067559 7.410611 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960109 4.030726 45 H 3.453170 4.465140 5.683975 6.108592 5.413744 46 H 3.330046 3.685514 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002524 5.433624 48 H 2.665100 3.207609 3.966966 4.283598 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364411 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428309 4.984719 4.935548 0.000000 35 H 2.822148 7.099984 4.714198 3.478506 0.000000 36 H 7.829289 8.731049 8.488437 5.171716 5.219331 37 H 9.082433 8.324448 9.186745 5.558879 6.815407 38 H 10.966875 9.044771 10.806491 6.942935 8.936761 39 H 9.374388 7.322419 9.420325 4.961574 8.060690 40 H 7.073831 6.434530 7.515129 2.703133 5.604241 41 H 3.371245 5.057988 4.092959 3.176182 4.531398 42 H 3.392061 7.731079 4.620586 6.934213 6.071462 43 H 2.137768 7.852793 3.940814 6.552823 4.572771 44 H 2.797190 5.163289 2.684554 3.641788 2.565133 45 H 4.096347 4.613387 3.793157 2.552759 3.055521 46 H 4.260151 7.309917 6.158292 2.615797 3.063792 47 H 4.433395 8.529697 6.745949 3.862674 2.517371 48 H 3.079701 7.765097 5.621459 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185552 8.732153 9.991802 7.243497 5.377659 42 H 11.087140 12.184167 13.834923 11.494830 9.443024 43 H 9.714823 11.114493 13.068575 11.478646 9.188314 44 H 5.966171 7.011654 8.965325 8.253347 6.074633 45 H 4.771190 5.428200 7.243901 6.627308 4.575074 46 H 5.814045 6.860936 8.424834 6.308787 3.967862 47 H 5.432712 7.011890 8.900536 7.515442 5.117082 48 H 6.732090 8.111673 9.907496 8.018160 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956715 4.509640 0.000000 45 H 4.539714 7.164217 6.067575 1.773178 0.000000 46 H 3.523857 6.455233 6.092839 4.758841 4.400455 47 H 4.916992 6.925782 6.014494 4.911583 4.844835 48 H 3.563054 5.188493 4.586299 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717453213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173394083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 79. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000195 -0.000003024 -0.000001923 2 9 -0.000000408 -0.000001624 -0.000000928 3 9 0.000002166 0.000002637 0.000001256 4 8 0.000000621 0.000000744 0.000000269 5 7 -0.000001975 0.000000829 0.000000647 6 7 -0.000002137 0.000001451 0.000001340 7 7 -0.000002904 0.000002145 0.000001709 8 7 0.000000331 -0.000000868 -0.000000577 9 7 0.000000092 0.000001971 0.000001191 10 6 -0.000002716 0.000002169 0.000002158 11 6 -0.000002496 0.000001193 0.000001302 12 6 -0.000001475 -0.000000499 -0.000000035 13 6 0.000000251 -0.000000088 -0.000000178 14 6 0.000000727 -0.000001352 -0.000000916 15 6 0.000002332 -0.000001065 -0.000001076 16 6 0.000000350 -0.000001636 -0.000001150 17 6 -0.000000380 -0.000002517 -0.000001595 18 6 0.000000095 -0.000001443 -0.000000886 19 6 0.000000194 0.000001334 0.000000945 20 6 0.000000026 -0.000000689 -0.000000367 21 6 -0.000000704 -0.000001032 -0.000000677 22 6 -0.000000582 -0.000000427 -0.000000153 23 6 -0.000000054 0.000000747 0.000000443 24 6 0.000000767 0.000001094 0.000000492 25 6 0.000000740 0.000000383 0.000000144 26 6 0.000000446 0.000000213 0.000000037 27 6 0.000001237 0.000001276 0.000000547 28 6 0.000001392 0.000001563 0.000000888 29 6 0.000001149 0.000000899 0.000000286 30 6 0.000000495 -0.000000213 -0.000000240 31 6 0.000000035 -0.000000538 -0.000000239 32 1 -0.000002964 0.000003078 0.000002484 33 1 -0.000002254 0.000000690 0.000000907 34 1 0.000000581 0.000000379 0.000000300 35 1 0.000000332 -0.000001955 -0.000001345 36 1 -0.000000660 -0.000003168 -0.000001853 37 1 -0.000001305 -0.000001879 -0.000000973 38 1 -0.000001230 -0.000000695 -0.000000217 39 1 0.000001375 0.000001909 0.000000988 40 1 0.000001317 0.000000704 0.000000198 41 1 0.000001438 0.000001861 0.000000901 42 1 0.000001361 0.000001159 0.000000494 43 1 0.000000144 -0.000000801 -0.000000546 44 1 -0.000001843 -0.000000997 -0.000000397 45 1 -0.000001718 -0.000000585 -0.000000055 46 1 0.000002695 -0.000000427 -0.000000775 47 1 0.000002710 -0.000001952 -0.000001736 48 1 0.000002598 -0.000000954 -0.000001087 ------------------------------------------------------------------- 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 0.000000148 RMS 0.000000039 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 86 DE= -2.32D-11 DEPred=-9.00D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00301 0.00334 0.00475 0.00673 Eigenvalues --- 0.00877 0.00965 0.01527 0.01617 0.01656 Eigenvalues --- 0.01812 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02309 0.02439 Eigenvalues --- 0.02494 0.02612 0.02967 0.03391 0.04690 Eigenvalues --- 0.04823 0.04904 0.05271 0.05518 0.05572 Eigenvalues --- 0.05637 0.06060 0.06462 0.06726 0.07272 Eigenvalues --- 0.07330 0.08488 0.08498 0.09369 0.12731 Eigenvalues --- 0.15242 0.15707 0.15793 0.15917 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16039 0.16099 0.16183 0.17014 0.18573 Eigenvalues --- 0.19332 0.20705 0.21369 0.22012 0.22172 Eigenvalues --- 0.22694 0.22973 0.23428 0.23747 0.23966 Eigenvalues --- 0.24370 0.24735 0.24960 0.24989 0.25081 Eigenvalues --- 0.25224 0.25552 0.25834 0.26116 0.27746 Eigenvalues --- 0.27931 0.29635 0.29817 0.30225 0.30607 Eigenvalues --- 0.31930 0.33691 0.34393 0.34476 0.34604 Eigenvalues --- 0.34619 0.34820 0.34908 0.35000 0.35303 Eigenvalues --- 0.35363 0.35390 0.35427 0.35433 0.35456 Eigenvalues --- 0.35670 0.35919 0.36054 0.36710 0.37234 Eigenvalues --- 0.40958 0.41458 0.42296 0.42339 0.42871 Eigenvalues --- 0.42936 0.43759 0.45380 0.46418 0.46526 Eigenvalues --- 0.46863 0.47034 0.47185 0.47373 0.47807 Eigenvalues --- 0.48244 0.48485 0.49526 0.51614 0.52319 Eigenvalues --- 0.53124 0.54221 0.55038 0.56222 0.59533 Eigenvalues --- 0.63917 0.67604 1.25821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.95472277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40045479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 -0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55481 0.00000 0.00000 0.00001 0.00001 -1.55480 D15 2.58891 0.00000 0.00000 0.00001 0.00001 2.58893 D16 0.54000 0.00000 0.00000 0.00001 0.00001 0.54002 D17 1.47928 0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66018 0.00000 0.00000 0.00001 0.00001 -0.66016 D19 -2.70909 0.00000 0.00000 0.00001 0.00001 -2.70907 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 -0.00000 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3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.421339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984135 6.706141 2 9 0 -2.014574 10.796674 2.824239 3 9 0 2.463410 9.476739 0.054002 4 8 0 1.049186 8.394202 4.507039 5 7 0 1.083134 11.159729 5.095711 6 7 0 2.108402 10.875181 5.925198 7 7 0 2.701505 12.489246 4.454491 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815039 4.264636 11.912755 10 6 0 3.051150 11.699303 5.502512 11 6 0 1.454738 12.114438 4.224618 12 6 0 -0.144502 10.404037 5.144508 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321920 4.372470 15 6 0 -1.376570 7.099658 3.447252 16 6 0 -1.519659 7.874143 5.799958 17 6 0 -2.201428 7.296653 8.061838 18 6 0 -0.888154 7.035746 7.764558 19 6 0 3.016165 4.736814 11.211172 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089838 6.417467 10.052387 22 6 0 0.857303 5.853094 10.892013 23 6 0 2.034605 5.316318 10.349437 24 6 0 2.251951 5.351325 8.964666 25 6 0 1.295236 5.915004 8.134222 26 6 0 0.062675 9.644583 2.768711 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350290 9.800757 0.738572 29 6 0 0.393815 10.599936 0.128338 30 6 0 -0.749694 10.926430 0.851602 31 6 0 -0.894277 10.448267 2.144983 32 1 0 4.024238 11.735315 5.973467 33 1 0 0.793861 12.501162 3.462044 34 1 0 0.850299 7.942215 5.352175 35 1 0 -2.242558 8.956602 4.125283 36 1 0 -2.739556 7.104314 8.979502 37 1 0 -0.985690 6.852009 10.484582 38 1 0 0.697518 5.832676 11.965097 39 1 0 3.163967 4.934995 8.549189 40 1 0 1.454677 5.937266 7.061541 41 1 0 1.972483 8.706368 2.480780 42 1 0 0.542977 10.955982 -0.885298 43 1 0 -1.530233 11.547963 0.425600 44 1 0 -0.974825 11.057149 4.873909 45 1 0 -0.276669 10.078843 6.177618 46 1 0 -0.498249 6.482898 3.650943 47 1 0 -2.273616 6.494573 3.601253 48 1 0 -1.346436 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622064 4.241499 4.795983 0.000000 5 N 5.414142 3.858393 5.491488 2.827689 0.000000 6 N 5.917565 5.159559 6.045875 3.047684 1.349144 7 N 7.604047 5.269149 5.338182 4.416142 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351258 9 N 9.344871 12.619551 13.023937 8.918963 10.073614 10 C 7.198115 5.800815 5.913670 3.990304 2.080796 11 C 6.559097 3.966572 5.036756 3.752918 1.344753 12 C 4.052489 3.005825 5.794337 2.422952 1.442408 13 C 4.016688 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441640 3.831594 15 C 3.744797 3.803042 5.648903 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302183 9.520448 4.940415 5.874488 18 C 2.541750 6.310322 8.754661 4.026179 5.293010 19 C 8.184144 11.505255 12.134861 7.886120 9.076856 20 C 3.979980 7.583738 9.424506 4.683723 5.987626 21 C 4.700483 8.667652 10.763174 5.996311 6.959422 22 C 6.075093 9.888157 11.540054 6.874732 7.861837 23 C 6.759627 10.151787 11.112558 6.676679 7.915326 24 C 6.290318 9.249861 9.821593 5.529574 7.076193 25 C 4.973019 7.936087 8.907331 4.400389 6.065037 26 C 5.254780 2.375997 3.627857 2.357634 2.958366 27 C 6.423553 3.626454 2.351176 2.647218 3.572768 28 C 7.602477 4.082177 1.346350 4.033659 4.571962 29 C 7.848387 3.620348 2.355913 4.946493 5.046119 30 C 6.926489 2.346925 3.614112 4.796912 4.628839 31 C 5.593847 1.355670 4.073099 3.684500 3.622586 32 H 7.992780 6.875023 6.525137 4.707907 3.122795 33 H 6.729543 3.346547 4.852760 4.245507 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236106 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214318 10.600179 6.001774 6.792877 37 H 4.426913 8.677548 11.295242 6.500007 7.202528 38 H 6.776695 10.749513 12.580610 7.893524 8.701417 39 H 7.115673 9.692865 9.658489 5.725154 7.416447 40 H 4.911195 7.321495 7.915239 3.567414 5.592553 41 H 6.561700 4.514862 2.593015 2.248478 3.694291 42 H 8.887207 4.508560 2.599714 5.991349 6.008806 43 H 7.368378 2.559783 4.514116 5.766954 5.365664 44 H 4.108955 2.313023 6.127859 3.364893 2.072417 45 H 3.472613 3.844574 6.735669 2.717857 2.046437 46 H 4.221858 4.646649 5.538275 2.603946 5.144013 47 H 3.518551 4.379375 6.626893 3.933198 5.938422 48 H 4.646045 3.475290 4.927545 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428083 6.389143 0.000000 9 N 9.080901 11.158399 7.616915 0.000000 10 C 1.321595 1.358164 5.708379 9.846270 0.000000 11 C 2.203408 1.322025 5.621236 11.238232 2.086595 12 C 2.430438 3.594993 3.343565 9.958885 3.466709 13 C 3.268517 4.342280 2.936266 9.932652 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704369 6.833220 3.156384 10.327386 6.707126 16 C 4.710069 6.397475 1.304278 8.879968 5.967631 17 C 5.995476 8.000920 2.305009 7.760191 7.315945 18 C 5.206136 7.320031 1.376169 6.856137 6.510279 19 C 8.151387 10.288438 6.471240 1.163345 9.003681 20 C 5.573490 7.803277 2.454857 5.389480 6.795804 21 C 6.460431 8.717484 3.724406 4.831534 7.646238 22 C 7.173274 9.427687 4.867728 3.509034 8.248505 23 C 7.104949 9.308386 5.075074 2.592286 8.078895 24 C 6.306502 8.455394 4.238823 3.509326 7.274755 25 C 5.490390 7.664116 2.858259 4.832229 6.592969 26 C 3.957623 4.230530 4.394418 11.253338 4.541644 27 C 4.286483 4.257665 5.157168 11.402657 4.592805 28 C 5.350720 4.781402 6.512092 12.711648 5.403011 29 C 6.051376 5.254572 7.186048 13.809899 6.095226 30 C 5.823463 5.228191 6.663108 13.695452 6.055966 31 C 4.846479 4.735934 5.331369 12.482961 5.329586 32 H 2.100616 2.150656 6.333953 9.546201 1.081664 33 H 3.230938 2.150396 6.103623 12.181232 3.146720 34 H 3.242448 4.990821 1.872159 8.084274 4.356841 35 H 5.084437 6.085369 3.317765 10.924914 6.119029 36 H 6.859366 8.892601 3.348997 7.722076 8.169189 37 H 6.822558 9.040787 4.065990 5.637480 8.038243 38 H 7.993612 10.234016 5.828127 3.490047 9.040016 39 H 6.579161 8.605064 4.881075 3.490968 7.419625 40 H 5.108977 7.160987 2.511432 5.648299 6.179027 41 H 4.072621 4.328646 4.902460 10.587075 4.387716 42 H 6.988558 5.960159 8.262370 14.807792 6.902723 43 H 6.628566 5.918242 7.425753 14.614155 6.840104 44 H 3.262608 3.967646 4.052723 10.891574 4.125042 45 H 2.527140 4.201039 2.745386 9.134489 3.762451 46 H 5.590976 6.852761 2.959198 9.580328 6.575517 47 H 6.617592 7.836833 3.472901 10.541604 7.684864 48 H 6.029054 6.810068 4.157567 11.271056 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162601 4.732610 4.781330 3.914692 4.691865 18 C 6.619171 4.331636 4.226597 3.661970 4.345315 19 C 10.280045 8.883223 8.850713 8.889016 9.228088 20 C 7.320533 5.299246 5.225586 4.916118 5.463734 21 C 8.294822 6.323212 6.462133 6.129663 6.763791 22 C 9.165997 7.399223 7.522831 7.323896 7.872012 23 C 9.168647 7.597676 7.555121 7.514636 7.902947 24 C 8.297186 6.772481 6.532925 6.569593 6.831156 25 C 7.330990 5.582352 5.284283 5.209800 5.523553 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557227 3.558729 2.529371 3.631773 3.688150 28 C 4.185277 4.691548 3.804255 4.784204 4.697729 29 C 4.494305 5.048774 4.347008 5.135728 5.138230 30 C 4.200967 4.366715 3.844401 4.425720 4.666322 31 C 3.552306 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526303 4.801460 5.821274 34 H 4.363963 2.663329 1.921356 2.472348 3.049193 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.080988 5.685917 5.840155 4.953272 5.697678 37 H 8.534400 6.468453 6.753673 6.299217 7.052526 38 H 9.997446 8.253895 8.482752 8.257865 8.857808 39 H 8.553816 7.242116 6.880429 7.045115 7.164635 40 H 6.797469 5.117073 4.578751 4.582207 4.736053 41 H 3.863156 3.802520 2.722929 3.875168 3.838196 42 H 5.318324 6.093918 5.431328 6.189492 6.109574 43 H 4.864513 5.049447 4.694522 5.099555 5.379723 44 H 2.728042 1.090511 2.193497 2.811292 4.225931 45 H 3.309929 1.091117 2.181710 2.753119 4.188105 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705160 27 C 4.868799 7.214354 6.516003 10.419263 7.308580 28 C 6.129118 8.515601 7.875303 11.751341 8.693169 29 C 6.577127 8.977048 8.524010 12.809455 9.495017 30 C 5.864771 8.201849 7.933824 12.641746 9.044876 31 C 4.513985 6.830116 6.574569 11.406491 7.713096 32 H 6.758221 7.926028 7.030331 8.799362 7.104468 33 H 5.676929 7.564177 7.156226 11.192530 8.008403 34 H 2.412849 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647092 6.839884 42 H 7.644923 10.048567 9.603978 13.824591 10.567638 43 H 6.510053 8.765631 8.639021 13.542159 9.826065 44 H 3.359456 5.080234 4.953287 9.799772 6.063460 45 H 2.558975 3.872410 3.486077 8.044669 4.415514 46 H 2.756285 4.797813 4.168872 8.518039 5.050295 47 H 2.702955 4.532699 4.421027 9.433047 5.596884 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949290 7.849513 6.649637 27 C 8.627082 9.520710 9.268771 8.057583 6.989304 28 C 10.013380 10.905019 10.627662 9.395694 8.354505 29 C 10.780246 11.773021 11.622378 10.444199 9.319621 30 C 10.267454 11.363583 11.376931 10.291428 9.073736 31 C 8.911874 10.034648 10.110802 9.076654 7.824029 32 H 7.864014 8.295908 8.019431 7.269360 6.781765 33 H 9.012485 9.970219 10.029836 9.139204 8.090618 34 H 5.029980 5.920665 5.768062 4.661269 3.470928 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568084 7.305833 6.341277 42 H 11.858817 12.839132 12.658991 11.461003 10.359976 43 H 11.003261 12.152270 12.248429 11.207984 9.956725 44 H 7.009029 8.164340 8.485000 7.726759 6.498036 45 H 5.334268 6.431824 6.740008 6.042432 4.861763 46 H 6.414793 7.393732 7.255762 6.089312 4.861984 47 H 6.811165 7.960485 8.092406 7.110132 5.798312 48 H 7.818126 8.910500 8.888984 7.764517 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507777 5.412828 6.188428 6.973851 7.048279 33 H 3.029089 3.507960 3.875448 3.858534 3.417126 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761829 4.048045 5.009089 5.062270 4.101933 36 H 7.271821 8.290021 9.587000 10.019006 9.199505 37 H 8.272375 9.073471 10.446848 11.099629 10.461879 38 H 9.975328 10.539748 11.925043 12.764320 12.310586 39 H 8.075404 8.097082 9.379275 10.520267 10.510323 40 H 5.840399 6.067576 7.410627 8.422305 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685520 4.786146 5.491313 5.257805 47 H 4.009232 4.748976 5.679656 6.002527 5.433624 48 H 2.665100 3.207612 3.966970 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364399 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984727 4.935562 0.000000 35 H 2.822146 7.099983 4.714194 3.478506 0.000000 36 H 7.829286 8.731055 8.488424 5.171714 5.219331 37 H 9.082419 8.324434 9.186717 5.558867 6.815402 38 H 10.966865 9.044768 10.806475 6.942927 8.936758 39 H 9.374399 7.322483 9.420368 4.961585 8.060693 40 H 7.073843 6.434588 7.515171 2.703151 5.604244 41 H 3.371245 5.057973 4.092981 3.176183 4.531400 42 H 3.392061 7.731055 4.620596 6.934214 6.071462 43 H 2.137768 7.852776 3.940811 6.552824 4.572769 44 H 2.797188 5.163290 2.684545 3.641789 2.565129 45 H 4.096347 4.613392 3.793153 2.552762 3.055523 46 H 4.260153 7.309917 6.158305 2.615794 3.063792 47 H 4.433395 8.529698 6.745954 3.862673 2.517371 48 H 3.079702 7.765091 5.621468 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991793 7.243512 5.377678 42 H 11.087139 12.184153 13.834913 11.494843 9.443038 43 H 9.714820 11.114478 13.068565 11.478657 9.188326 44 H 5.966161 7.011631 8.965311 8.253366 6.074654 45 H 4.771183 5.428177 7.243886 6.627329 4.575100 46 H 5.814048 6.860938 8.424833 6.308775 3.967848 47 H 5.432720 7.011899 8.900542 7.515428 5.117065 48 H 6.732093 8.111673 9.907495 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509638 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523864 6.455239 6.092841 4.758839 4.400455 47 H 4.916997 6.925786 6.014494 4.911579 4.844837 48 H 3.563056 5.188497 4.586301 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717386137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173326922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000010 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2231. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2231. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 368. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000271 -0.000003011 -0.000001872 2 9 -0.000000520 -0.000001570 -0.000000945 3 9 0.000002119 0.000002632 0.000001295 4 8 0.000000634 0.000000765 0.000000363 5 7 -0.000002073 0.000000693 0.000000898 6 7 -0.000002277 0.000001452 0.000001263 7 7 -0.000002775 0.000002255 0.000001910 8 7 0.000000399 -0.000000889 -0.000000648 9 7 0.000000084 0.000001975 0.000001194 10 6 -0.000002736 0.000002253 0.000001968 11 6 -0.000002358 0.000001006 0.000001120 12 6 -0.000001390 -0.000000305 0.000000059 13 6 0.000000081 -0.000000145 -0.000000119 14 6 0.000000766 -0.000001265 -0.000000983 15 6 0.000002282 -0.000001154 -0.000001156 16 6 0.000000455 -0.000001665 -0.000001058 17 6 -0.000000352 -0.000002571 -0.000001541 18 6 0.000000047 -0.000001370 -0.000000941 19 6 0.000000261 0.000001297 0.000001004 20 6 0.000000013 -0.000000681 -0.000000470 21 6 -0.000000707 -0.000001081 -0.000000563 22 6 -0.000000794 -0.000000353 -0.000000093 23 6 0.000000053 0.000000703 0.000000368 24 6 0.000000806 0.000001104 0.000000451 25 6 0.000000738 0.000000434 0.000000113 26 6 0.000000539 0.000000167 0.000000030 27 6 0.000001148 0.000001253 0.000000626 28 6 0.000001469 0.000001602 0.000000725 29 6 0.000001119 0.000000868 0.000000357 30 6 0.000000440 -0.000000211 -0.000000189 31 6 0.000000185 -0.000000516 -0.000000398 32 1 -0.000003000 0.000003057 0.000002489 33 1 -0.000002296 0.000000707 0.000000835 34 1 0.000000554 0.000000468 0.000000168 35 1 0.000000357 -0.000001988 -0.000001318 36 1 -0.000000719 -0.000003146 -0.000001889 37 1 -0.000001296 -0.000001920 -0.000000965 38 1 -0.000001234 -0.000000718 -0.000000200 39 1 0.000001400 0.000001931 0.000000983 40 1 0.000001343 0.000000712 0.000000223 41 1 0.000001464 0.000001842 0.000000919 42 1 0.000001370 0.000001154 0.000000487 43 1 0.000000163 -0.000000804 -0.000000540 44 1 -0.000001826 -0.000001030 -0.000000288 45 1 -0.000001701 -0.000000637 -0.000000108 46 1 0.000002713 -0.000000425 -0.000000762 47 1 0.000002728 -0.000001921 -0.000001721 48 1 0.000002596 -0.000000955 -0.000001081 ------------------------------------------------------------------- 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 0.000000177 RMS 0.000000034 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 87 DE= -1.68D-11 DEPred=-5.42D-12 R= 3.10D+00 Trust test= 3.10D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00284 0.00321 0.00442 0.00753 Eigenvalues --- 0.00874 0.00962 0.01527 0.01611 0.01656 Eigenvalues --- 0.01812 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02288 0.02309 0.02439 Eigenvalues --- 0.02493 0.02591 0.02977 0.03392 0.04689 Eigenvalues --- 0.04823 0.04895 0.05274 0.05530 0.05580 Eigenvalues --- 0.05638 0.06069 0.06440 0.06744 0.07321 Eigenvalues --- 0.07354 0.08476 0.08513 0.09375 0.12748 Eigenvalues --- 0.15331 0.15712 0.15806 0.15930 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16041 0.16099 0.16198 0.17064 0.18577 Eigenvalues --- 0.19375 0.20665 0.21405 0.22014 0.22117 Eigenvalues --- 0.22629 0.22970 0.23451 0.23740 0.23977 Eigenvalues --- 0.24365 0.24738 0.24960 0.24986 0.25080 Eigenvalues --- 0.25226 0.25539 0.25832 0.26131 0.27745 Eigenvalues --- 0.28137 0.29666 0.29836 0.30239 0.30623 Eigenvalues --- 0.31948 0.33693 0.34397 0.34476 0.34606 Eigenvalues --- 0.34616 0.34824 0.34915 0.35006 0.35303 Eigenvalues --- 0.35364 0.35390 0.35423 0.35433 0.35458 Eigenvalues --- 0.35671 0.35919 0.36063 0.36716 0.37227 Eigenvalues --- 0.41186 0.41453 0.42291 0.42373 0.42837 Eigenvalues --- 0.43053 0.43821 0.45381 0.46330 0.46528 Eigenvalues --- 0.46860 0.46991 0.47191 0.47398 0.47807 Eigenvalues --- 0.48266 0.48549 0.49509 0.51644 0.52352 Eigenvalues --- 0.53140 0.54232 0.54985 0.56215 0.59538 Eigenvalues --- 0.64016 0.67625 1.25886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.39428573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27881213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.745172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706138 2 9 0 -2.014574 10.796687 2.824241 3 9 0 2.463393 9.476720 0.053990 4 8 0 1.049183 8.394205 4.507036 5 7 0 1.083144 11.159723 5.095714 6 7 0 2.108399 10.875177 5.925216 7 7 0 2.701533 12.489218 4.454496 8 7 0 -0.529408 7.361514 6.476529 9 7 0 3.815046 4.264655 11.912759 10 6 0 3.051159 11.699286 5.502531 11 6 0 1.454766 12.114417 4.224612 12 6 0 -0.144499 10.404042 5.144507 13 6 0 -0.084156 9.167640 4.204676 14 6 0 -1.387674 8.321927 4.372471 15 6 0 -1.376579 7.099665 3.447252 16 6 0 -1.519661 7.874147 5.799959 17 6 0 -2.201432 7.296642 8.061834 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016171 4.736829 11.211174 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089854 6.417437 10.052384 22 6 0 0.857288 5.853068 10.892010 23 6 0 2.034609 5.316329 10.349438 24 6 0 2.251972 5.351368 8.964671 25 6 0 1.295255 5.915043 8.134226 26 6 0 0.062670 9.644586 2.768709 27 6 0 1.203442 9.323682 2.033165 28 6 0 1.350278 9.800747 0.738564 29 6 0 0.393804 10.599930 0.128332 30 6 0 -0.749700 10.926432 0.851599 31 6 0 -0.894281 10.448273 2.144983 32 1 0 4.024242 11.735295 5.973497 33 1 0 0.793901 12.501137 3.462026 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956611 4.125287 36 1 0 -2.739562 7.104297 8.979495 37 1 0 -0.985722 6.851949 10.484576 38 1 0 0.697490 5.832625 11.965092 39 1 0 3.164002 4.935067 8.549196 40 1 0 1.454709 5.937328 7.061548 41 1 0 1.972472 8.706358 2.480772 42 1 0 0.542964 10.955973 -0.885306 43 1 0 -1.530237 11.547968 0.425599 44 1 0 -0.974817 11.057159 4.873910 45 1 0 -0.276669 10.078846 6.177617 46 1 0 -0.498258 6.482905 3.650938 47 1 0 -2.273625 6.494582 3.601256 48 1 0 -1.346449 7.412669 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241500 4.795982 0.000000 5 N 5.414153 3.858398 5.491499 2.827682 0.000000 6 N 5.917566 5.159565 6.045907 3.047688 1.349144 7 N 7.604058 5.269161 5.338193 4.416125 2.190411 8 N 2.553796 5.229277 7.394590 2.727142 4.351249 9 N 9.344872 12.619551 13.023940 8.918965 10.073598 10 C 7.198119 5.800825 5.913701 3.990299 2.080796 11 C 6.559113 3.966582 5.036751 3.752898 1.344753 12 C 4.052502 3.005825 5.794341 2.422951 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900300 2.441639 3.831593 15 C 3.744789 3.803044 5.648894 2.946743 5.025110 16 C 1.735309 4.200128 7.172804 2.922510 4.250360 17 C 1.714951 6.302191 9.520446 4.940418 5.874496 18 C 2.541750 6.310326 8.754660 4.026181 5.293008 19 C 8.184145 11.505256 12.134863 7.886122 9.076840 20 C 3.979980 7.583741 9.424505 4.683724 5.987619 21 C 4.700482 8.667665 10.763185 5.996324 6.959438 22 C 6.075092 9.888167 11.540065 6.874743 7.861847 23 C 6.759628 10.151788 11.112559 6.676680 7.915312 24 C 6.290320 9.249853 9.821581 5.529563 7.076155 25 C 4.973021 7.936079 8.907318 4.400376 6.065000 26 C 5.254783 2.375997 3.627857 2.357634 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046131 30 C 6.926493 2.346925 3.614112 4.796912 4.628849 31 C 5.593853 1.355670 4.073099 3.684500 3.622593 32 H 7.992779 6.875034 6.525180 4.707905 3.122795 33 H 6.729566 3.346558 4.852732 4.245481 2.133539 34 H 4.077372 4.769266 5.746957 0.978827 3.236095 35 H 2.858917 2.265078 6.244355 3.361191 4.105574 36 H 2.451070 7.214326 10.600178 6.001778 6.792887 37 H 4.426912 8.677570 11.295262 6.500029 7.202566 38 H 6.776694 10.749528 12.580628 7.893541 8.701440 39 H 7.115675 9.692850 9.658467 5.725134 7.416391 40 H 4.911199 7.321479 7.915213 3.567383 5.592492 41 H 6.561698 4.514862 2.593015 2.248477 3.694297 42 H 8.887208 4.508560 2.599714 5.991349 6.008819 43 H 7.368383 2.559783 4.514116 5.766954 5.365675 44 H 4.108974 2.313024 6.127862 3.364892 2.072419 45 H 3.472624 3.844572 6.735673 2.717856 2.046436 46 H 4.221851 4.646650 5.538262 2.603948 5.144010 47 H 3.518537 4.379379 6.626883 3.933199 5.938421 48 H 4.646037 3.475291 4.927536 3.337751 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428070 6.389128 0.000000 9 N 9.080877 11.158362 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846232 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268523 4.342276 2.936266 9.932653 4.233658 14 C 4.599199 5.839063 2.466997 10.019267 5.690943 15 C 5.704373 6.833215 3.156388 10.327394 6.707127 16 C 4.710063 6.397471 1.304278 8.879970 5.967625 17 C 5.995473 8.000925 2.305009 7.760192 7.315943 18 C 5.206126 7.320023 1.376169 6.856138 6.510266 19 C 8.151363 10.288403 6.471242 1.163345 9.003646 20 C 5.573475 7.803260 2.454857 5.389481 6.795783 21 C 6.460439 8.717495 3.724409 4.831534 7.646244 22 C 7.173277 9.427688 4.867731 3.509034 8.248504 23 C 7.104927 9.308355 5.075075 2.592286 8.078863 24 C 6.306454 8.455335 4.238822 3.509327 7.274694 25 C 5.490343 7.664060 2.858257 4.832230 6.592912 26 C 3.957638 4.230533 4.394417 11.253339 4.541657 27 C 4.286508 4.257668 5.157166 11.402659 4.592826 28 C 5.350749 4.781414 6.512091 12.711650 5.403039 29 C 6.051402 5.254590 7.186046 13.809900 6.095255 30 C 5.823482 5.228210 6.663108 13.695453 6.055989 31 C 4.846494 4.735947 5.331370 12.482962 5.329602 32 H 2.100616 2.150657 6.333935 9.546154 1.081664 33 H 3.230938 2.150396 6.103614 12.181209 3.146719 34 H 3.242443 4.990801 1.872159 8.084276 4.356827 35 H 5.084436 6.085372 3.317765 10.924915 6.119031 36 H 6.859365 8.892610 3.348997 7.722079 8.169189 37 H 6.822588 9.040825 4.065996 5.637479 8.038274 38 H 7.993629 10.234035 5.828130 3.490046 9.040031 39 H 6.579094 8.604978 4.881073 3.490969 7.419539 40 H 5.108905 7.160904 2.511428 5.648299 6.178943 41 H 4.072647 4.328643 4.902457 10.587077 4.387734 42 H 6.988585 5.960180 8.262368 14.807793 6.902754 43 H 6.628583 5.918264 7.425753 14.614156 6.840127 44 H 3.262604 3.967651 4.052725 10.891571 4.125043 45 H 2.527133 4.201039 2.745382 9.134485 3.762447 46 H 5.590980 6.852749 2.959204 9.580340 6.575515 47 H 6.617593 7.836829 3.472903 10.541612 7.684863 48 H 6.029064 6.810067 4.157571 11.271066 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324481 1.554225 0.000000 14 C 4.741762 2.544941 1.562864 0.000000 15 C 5.811071 3.913771 2.553540 1.532997 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162612 4.732621 4.781335 3.914692 4.691860 18 C 6.619169 4.331640 4.226599 3.661971 4.345315 19 C 10.280021 8.883219 8.850714 8.889018 9.228095 20 C 7.320523 5.299247 5.225588 4.916120 5.463737 21 C 8.294839 6.323231 6.462146 6.129668 6.763790 22 C 9.166005 7.399238 7.522841 7.323900 7.872013 23 C 9.168627 7.597673 7.555122 7.514638 7.902953 24 C 8.297139 6.772461 6.532915 6.569592 6.831167 25 C 7.330946 5.582331 5.284272 5.209799 5.523564 26 C 3.187108 2.502821 1.520209 2.534754 3.001413 27 C 3.557219 3.558732 2.529371 3.631770 3.688144 28 C 4.185274 4.691552 3.804255 4.784201 4.697722 29 C 4.494310 5.048778 4.347008 5.135726 5.138224 30 C 4.200976 4.366717 3.844401 4.425720 4.666319 31 C 3.552312 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453971 5.157569 6.595696 7.552473 33 H 1.080664 2.847657 3.526290 4.801456 5.821263 34 H 4.363943 2.663326 1.921355 2.472348 3.049197 35 H 4.863315 2.745128 2.170149 1.093048 2.158218 36 H 8.081003 5.685930 5.840160 4.953271 5.697671 37 H 8.534442 6.468489 6.753695 6.299225 7.052522 38 H 9.997470 8.253919 8.482768 8.257871 8.857808 39 H 8.553746 7.242083 6.880411 7.045113 7.164649 40 H 6.797399 5.117034 4.578726 4.582203 4.736069 41 H 3.863142 3.802523 2.722929 3.875164 3.838189 42 H 5.318331 6.093922 5.431328 6.189490 6.109567 43 H 4.864526 5.049449 4.694522 5.099555 5.379721 44 H 2.728050 1.090511 2.193499 2.811296 4.225935 45 H 3.309931 1.091117 2.181709 2.753116 4.188104 46 H 5.988100 4.210844 2.772347 2.166489 1.092396 47 H 6.772889 4.711547 3.507581 2.172296 1.092947 48 H 5.768983 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610172 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201853 7.933826 12.641747 9.044878 31 C 4.513986 6.830121 6.574572 11.406492 7.713098 32 H 6.758212 7.926021 7.030314 8.799318 7.104441 33 H 5.676930 7.564194 7.156228 11.192510 8.008398 34 H 2.412849 4.131837 3.108618 7.020929 3.706620 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766928 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110347 6.236387 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510055 8.765635 8.639024 13.542160 9.826067 44 H 3.359463 5.080250 4.953294 9.799770 6.063464 45 H 2.558975 3.872421 3.486081 8.044666 4.415515 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702953 4.532689 4.421025 9.433054 5.596885 48 H 3.435156 5.726853 5.396925 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949291 7.849503 6.649626 27 C 8.627094 9.520721 9.268772 8.057572 6.989292 28 C 10.013391 10.905030 10.627663 9.395683 8.354493 29 C 10.780258 11.773032 11.622379 10.444188 9.319610 30 C 10.267466 11.363594 11.376932 10.291419 9.073727 31 C 8.911887 10.034659 10.110803 9.076645 7.824019 32 H 7.864014 8.295900 8.019391 7.269290 6.781700 33 H 9.012505 9.970231 10.029820 9.139161 8.090578 34 H 5.029992 5.920675 5.768064 4.661260 3.470916 35 H 6.797942 8.064092 8.383668 7.524509 6.151330 36 H 2.940037 4.261528 5.278853 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174452 8.951750 8.568085 7.305822 6.341263 42 H 11.858829 12.839143 12.658992 11.460992 10.359965 43 H 11.003274 12.152280 12.248430 11.207975 9.956716 44 H 7.009049 8.164356 8.484999 7.726742 6.498019 45 H 5.334288 6.431839 6.740006 6.042412 4.861741 46 H 6.414794 7.393735 7.255771 6.089326 4.861998 47 H 6.811156 7.960480 8.092412 7.110147 5.798326 48 H 7.818127 8.910503 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412856 6.188464 6.973886 7.048306 33 H 3.029071 3.507932 3.875423 3.858520 3.417122 34 H 3.192599 3.612335 4.998950 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101934 36 H 7.271825 8.290022 9.587001 10.019008 9.199509 37 H 8.272397 9.073492 10.446869 11.099651 10.461900 38 H 9.975345 10.539765 11.925060 12.764337 12.310603 39 H 8.075386 8.097061 9.379255 10.520248 10.510305 40 H 5.840376 6.067550 7.410603 8.422283 8.265230 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977385 4.907721 4.960110 4.030725 45 H 3.453170 4.465141 5.683977 6.108593 5.413744 46 H 3.330044 3.685511 4.786136 5.491305 5.257800 47 H 4.009231 4.748970 5.679649 6.002521 5.433623 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966279 4.162825 0.000000 34 H 4.428309 4.984715 4.935540 0.000000 35 H 2.822148 7.099985 4.714200 3.478506 0.000000 36 H 7.829291 8.731049 8.488446 5.171718 5.219331 37 H 9.082440 8.324460 9.186762 5.558886 6.815409 38 H 10.966881 9.044777 10.806502 6.942941 8.936763 39 H 9.374382 7.322386 9.420302 4.961568 8.060689 40 H 7.073824 6.434498 7.515106 2.703122 5.604239 41 H 3.371245 5.057999 4.092950 3.176182 4.531397 42 H 3.392061 7.731094 4.620583 6.934213 6.071461 43 H 2.137768 7.852803 3.940817 6.552823 4.572770 44 H 2.797190 5.163289 2.684558 3.641788 2.565134 45 H 4.096347 4.613385 3.793158 2.552759 3.055519 46 H 4.260150 7.309917 6.158286 2.615799 3.063792 47 H 4.433395 8.529697 6.745947 3.862674 2.517371 48 H 3.079701 7.765100 5.621455 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732161 9.991810 7.243491 5.377650 42 H 11.087141 12.184175 13.834930 11.494824 9.443016 43 H 9.714825 11.114500 13.068581 11.478640 9.188308 44 H 5.966178 7.011668 8.965336 8.253337 6.074622 45 H 4.771196 5.428215 7.243911 6.627297 4.575060 46 H 5.814043 6.860934 8.424834 6.308794 3.967870 47 H 5.432707 7.011883 8.900532 7.515450 5.117092 48 H 6.732087 8.111672 9.907497 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956716 4.509640 0.000000 45 H 4.539716 7.164218 6.067575 1.773178 0.000000 46 H 3.523854 6.455230 6.092837 4.758842 4.400455 47 H 4.916989 6.925779 6.014494 4.911584 4.844834 48 H 3.563051 5.188490 4.586298 4.420284 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716257440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172198415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000017 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2066 1012. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000160 -0.000003053 -0.000001888 2 9 -0.000000412 -0.000001624 -0.000000929 3 9 0.000002189 0.000002637 0.000001243 4 8 0.000000633 0.000000752 0.000000209 5 7 -0.000002111 0.000000785 0.000000670 6 7 -0.000002060 0.000001454 0.000001330 7 7 -0.000002826 0.000002073 0.000001820 8 7 0.000000336 -0.000000850 -0.000000649 9 7 0.000000064 0.000001989 0.000001163 10 6 -0.000002695 0.000002259 0.000002077 11 6 -0.000002459 0.000001220 0.000001323 12 6 -0.000001489 -0.000000565 -0.000000059 13 6 0.000000265 -0.000000058 -0.000000190 14 6 0.000000730 -0.000001364 -0.000000897 15 6 0.000002337 -0.000001025 -0.000001037 16 6 0.000000343 -0.000001658 -0.000001172 17 6 -0.000000476 -0.000002482 -0.000001622 18 6 0.000000065 -0.000001440 -0.000000857 19 6 0.000000154 0.000001361 0.000000909 20 6 0.000000053 -0.000000703 -0.000000319 21 6 -0.000000716 -0.000001025 -0.000000679 22 6 -0.000000460 -0.000000487 -0.000000187 23 6 -0.000000080 0.000000754 0.000000463 24 6 0.000000768 0.000001082 0.000000585 25 6 0.000000772 0.000000364 0.000000138 26 6 0.000000425 0.000000215 0.000000071 27 6 0.000001283 0.000001276 0.000000510 28 6 0.000001324 0.000001581 0.000000928 29 6 0.000001166 0.000000897 0.000000283 30 6 0.000000538 -0.000000225 -0.000000264 31 6 0.000000013 -0.000000526 -0.000000237 32 1 -0.000002993 0.000003074 0.000002470 33 1 -0.000002298 0.000000707 0.000000874 34 1 0.000000591 0.000000342 0.000000354 35 1 0.000000325 -0.000001950 -0.000001348 36 1 -0.000000634 -0.000003169 -0.000001853 37 1 -0.000001308 -0.000001866 -0.000000973 38 1 -0.000001227 -0.000000687 -0.000000226 39 1 0.000001357 0.000001908 0.000000993 40 1 0.000001308 0.000000705 0.000000178 41 1 0.000001440 0.000001858 0.000000907 42 1 0.000001355 0.000001157 0.000000507 43 1 0.000000140 -0.000000803 -0.000000543 44 1 -0.000001852 -0.000000979 -0.000000427 45 1 -0.000001717 -0.000000564 -0.000000038 46 1 0.000002697 -0.000000431 -0.000000776 47 1 0.000002705 -0.000001964 -0.000001741 48 1 0.000002599 -0.000000954 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003169 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000047 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= 4.37D-11 DEPred=-9.75D-12 R=-4.48D+00 Trust test=-4.48D+00 RLast= 7.38D-05 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 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00301 0.00330 0.00468 0.00681 Eigenvalues --- 0.00878 0.00965 0.01522 0.01616 0.01656 Eigenvalues --- 0.01812 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02310 0.02439 Eigenvalues --- 0.02494 0.02614 0.02974 0.03392 0.04691 Eigenvalues --- 0.04828 0.04903 0.05273 0.05524 0.05570 Eigenvalues --- 0.05637 0.06064 0.06469 0.06722 0.07272 Eigenvalues --- 0.07341 0.08490 0.08497 0.09372 0.12731 Eigenvalues --- 0.15174 0.15711 0.15798 0.15917 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16039 0.16105 0.16172 0.16996 0.18563 Eigenvalues --- 0.19345 0.20704 0.21381 0.22013 0.22169 Eigenvalues --- 0.22688 0.22970 0.23431 0.23741 0.23969 Eigenvalues --- 0.24375 0.24734 0.24961 0.24989 0.25081 Eigenvalues --- 0.25224 0.25559 0.25836 0.26122 0.27834 Eigenvalues --- 0.27980 0.29639 0.29829 0.30256 0.30620 Eigenvalues --- 0.31941 0.33714 0.34394 0.34475 0.34603 Eigenvalues --- 0.34620 0.34826 0.34913 0.35003 0.35304 Eigenvalues --- 0.35364 0.35390 0.35427 0.35433 0.35456 Eigenvalues --- 0.35671 0.35919 0.36062 0.36722 0.37225 Eigenvalues --- 0.41052 0.41445 0.42266 0.42307 0.42909 Eigenvalues --- 0.42994 0.43757 0.45380 0.46404 0.46523 Eigenvalues --- 0.46863 0.47038 0.47187 0.47362 0.47805 Eigenvalues --- 0.48271 0.48435 0.49520 0.51655 0.52307 Eigenvalues --- 0.53111 0.54222 0.55054 0.56240 0.59528 Eigenvalues --- 0.63904 0.67619 1.25899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.65440479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39886677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.238670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984133 6.706140 2 9 0 -2.014574 10.796675 2.824239 3 9 0 2.463410 9.476739 0.054003 4 8 0 1.049185 8.394201 4.507038 5 7 0 1.083135 11.159728 5.095711 6 7 0 2.108403 10.875179 5.925197 7 7 0 2.701506 12.489245 4.454492 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815040 4.264638 11.912756 10 6 0 3.051151 11.699301 5.502512 11 6 0 1.454739 12.114437 4.224619 12 6 0 -0.144502 10.404037 5.144508 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387672 8.321920 4.372470 15 6 0 -1.376571 7.099658 3.447252 16 6 0 -1.519660 7.874142 5.799958 17 6 0 -2.201428 7.296651 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016166 4.736816 11.211172 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089838 6.417468 10.052387 22 6 0 0.857303 5.853095 10.892013 23 6 0 2.034605 5.316319 10.349437 24 6 0 2.251951 5.351326 8.964666 25 6 0 1.295236 5.915005 8.134222 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350291 9.800758 0.738572 29 6 0 0.393815 10.599937 0.128339 30 6 0 -0.749694 10.926431 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024239 11.735312 5.973467 33 1 0 0.793861 12.501162 3.462045 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242558 8.956602 4.125283 36 1 0 -2.739556 7.104311 8.979501 37 1 0 -0.985690 6.852010 10.484581 38 1 0 0.697519 5.832678 11.965097 39 1 0 3.163967 4.934996 8.549189 40 1 0 1.454677 5.937266 7.061541 41 1 0 1.972483 8.706367 2.480780 42 1 0 0.542977 10.955983 -0.885298 43 1 0 -1.530233 11.547964 0.425600 44 1 0 -0.974824 11.057149 4.873909 45 1 0 -0.276670 10.078843 6.177618 46 1 0 -0.498250 6.482898 3.650942 47 1 0 -2.273617 6.494574 3.601252 48 1 0 -1.346436 7.412661 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241499 4.795983 0.000000 5 N 5.414143 3.858393 5.491488 2.827689 0.000000 6 N 5.917567 5.159559 6.045874 3.047683 1.349144 7 N 7.604048 5.269149 5.338182 4.416142 2.190411 8 N 2.553796 5.229275 7.394592 2.727142 4.351257 9 N 9.344871 12.619550 13.023936 8.918962 10.073612 10 C 7.198117 5.800815 5.913669 3.990304 2.080796 11 C 6.559098 3.966572 5.036756 3.752918 1.344753 12 C 4.052491 3.005825 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302184 9.520448 4.940415 5.874489 18 C 2.541750 6.310322 8.754661 4.026179 5.293010 19 C 8.184144 11.505255 12.134861 7.886120 9.076854 20 C 3.979980 7.583738 9.424506 4.683722 5.987625 21 C 4.700483 8.667652 10.763174 5.996310 6.959420 22 C 6.075093 9.888156 11.540054 6.874732 7.861836 23 C 6.759627 10.151786 11.112558 6.676678 7.915324 24 C 6.290318 9.249860 9.821592 5.529573 7.076191 25 C 4.973019 7.936087 8.907330 4.400388 6.065036 26 C 5.254781 2.375997 3.627857 2.357634 2.958366 27 C 6.423553 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033659 4.571961 29 C 7.848388 3.620348 2.355913 4.946493 5.046119 30 C 6.926490 2.346925 3.614112 4.796912 4.628839 31 C 5.593848 1.355670 4.073099 3.684500 3.622586 32 H 7.992781 6.875023 6.525136 4.707907 3.122795 33 H 6.729545 3.346548 4.852761 4.245507 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236106 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214319 10.600179 6.001775 6.792878 37 H 4.426913 8.677548 11.295241 6.500007 7.202527 38 H 6.776695 10.749512 12.580609 7.893524 8.701416 39 H 7.115673 9.692865 9.658488 5.725153 7.416445 40 H 4.911195 7.321495 7.915239 3.567413 5.592552 41 H 6.561700 4.514862 2.593015 2.248478 3.694291 42 H 8.887208 4.508560 2.599714 5.991349 6.008806 43 H 7.368379 2.559783 4.514116 5.766954 5.365664 44 H 4.108957 2.313023 6.127859 3.364892 2.072417 45 H 3.472614 3.844574 6.735669 2.717857 2.046437 46 H 4.221857 4.646649 5.538275 2.603946 5.144013 47 H 3.518550 4.379375 6.626893 3.933198 5.938422 48 H 4.646044 3.475290 4.927545 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428082 6.389142 0.000000 9 N 9.080899 11.158397 7.616915 0.000000 10 C 1.321595 1.358164 5.708378 9.846267 0.000000 11 C 2.203407 1.322025 5.621235 11.238230 2.086595 12 C 2.430438 3.594993 3.343564 9.958884 3.466709 13 C 3.268517 4.342280 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704368 6.833220 3.156384 10.327387 6.707126 16 C 4.710069 6.397475 1.304278 8.879968 5.967631 17 C 5.995477 8.000921 2.305009 7.760191 7.315946 18 C 5.206136 7.320031 1.376169 6.856137 6.510279 19 C 8.151385 10.288435 6.471240 1.163345 9.003679 20 C 5.573489 7.803276 2.454857 5.389480 6.795803 21 C 6.460429 8.717483 3.724406 4.831534 7.646237 22 C 7.173272 9.427685 4.867728 3.509034 8.248504 23 C 7.104947 9.308384 5.075074 2.592286 8.078893 24 C 6.306499 8.455393 4.238823 3.509326 7.274753 25 C 5.490388 7.664114 2.858259 4.832229 6.592968 26 C 3.957622 4.230530 4.394417 11.253337 4.541643 27 C 4.286482 4.257664 5.157168 11.402656 4.592804 28 C 5.350719 4.781402 6.512092 12.711647 5.403010 29 C 6.051375 5.254572 7.186047 13.809898 6.095226 30 C 5.823462 5.228191 6.663107 13.695452 6.055965 31 C 4.846479 4.735934 5.331369 12.482961 5.329586 32 H 2.100616 2.150656 6.333953 9.546198 1.081664 33 H 3.230938 2.150396 6.103623 12.181230 3.146720 34 H 3.242447 4.990821 1.872159 8.084274 4.356840 35 H 5.084437 6.085369 3.317765 10.924914 6.119029 36 H 6.859368 8.892602 3.348997 7.722076 8.169191 37 H 6.822557 9.040786 4.065990 5.637480 8.038242 38 H 7.993611 10.234014 5.828127 3.490047 9.040015 39 H 6.579158 8.605062 4.881075 3.490968 7.419622 40 H 5.108975 7.160986 2.511433 5.648299 6.179025 41 H 4.072620 4.328646 4.902460 10.587074 4.387715 42 H 6.988557 5.960159 8.262369 14.807791 6.902722 43 H 6.628565 5.918242 7.425753 14.614155 6.840103 44 H 3.262608 3.967645 4.052723 10.891573 4.125043 45 H 2.527140 4.201039 2.745386 9.134487 3.762452 46 H 5.590976 6.852761 2.959198 9.580329 6.575517 47 H 6.617592 7.836833 3.472902 10.541606 7.684864 48 H 6.029053 6.810068 4.157567 11.271057 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732611 4.781331 3.914692 4.691865 18 C 6.619171 4.331636 4.226597 3.661970 4.345315 19 C 10.280043 8.883222 8.850713 8.889016 9.228088 20 C 7.320532 5.299246 5.225586 4.916119 5.463734 21 C 8.294821 6.323211 6.462133 6.129663 6.763791 22 C 9.165996 7.399222 7.522830 7.323896 7.872012 23 C 9.168645 7.597675 7.555121 7.514636 7.902947 24 C 8.297185 6.772480 6.532924 6.569593 6.831157 25 C 7.330989 5.582351 5.284283 5.209800 5.523554 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557227 3.558729 2.529371 3.631773 3.688151 28 C 4.185277 4.691548 3.804255 4.784204 4.697729 29 C 4.494306 5.048774 4.347008 5.135728 5.138230 30 C 4.200967 4.366715 3.844401 4.425720 4.666322 31 C 3.552307 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552470 33 H 1.080664 2.847655 3.526303 4.801460 5.821275 34 H 4.363963 2.663329 1.921356 2.472348 3.049193 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.080989 5.685918 5.840155 4.953272 5.697678 37 H 8.534399 6.468453 6.753672 6.299217 7.052526 38 H 9.997444 8.253894 8.482752 8.257865 8.857809 39 H 8.553815 7.242115 6.880429 7.045116 7.164636 40 H 6.797468 5.117072 4.578750 4.582207 4.736054 41 H 3.863156 3.802520 2.722929 3.875169 3.838196 42 H 5.318324 6.093918 5.431328 6.189492 6.109574 43 H 4.864513 5.049447 4.694522 5.099555 5.379723 44 H 2.728042 1.090511 2.193497 2.811292 4.225931 45 H 3.309929 1.091117 2.181710 2.753119 4.188106 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705160 27 C 4.868799 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201849 7.933824 12.641745 9.044876 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758221 7.926029 7.030330 8.799359 7.104467 33 H 5.676929 7.564177 7.156226 11.192528 8.008403 34 H 2.412849 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647091 6.839884 42 H 7.644923 10.048567 9.603978 13.824590 10.567638 43 H 6.510054 8.765631 8.639021 13.542158 9.826065 44 H 3.359456 5.080235 4.953287 9.799771 6.063460 45 H 2.558976 3.872411 3.486077 8.044668 4.415514 46 H 2.756285 4.797813 4.168872 8.518040 5.050296 47 H 2.702955 4.532699 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949289 7.849513 6.649637 27 C 8.627082 9.520709 9.268770 8.057583 6.989304 28 C 10.013379 10.905018 10.627662 9.395693 8.354505 29 C 10.780246 11.773020 11.622378 10.444198 9.319620 30 C 10.267453 11.363583 11.376930 10.291427 9.073736 31 C 8.911874 10.034648 10.110801 9.076653 7.824028 32 H 7.864013 8.295906 8.019429 7.269358 6.781763 33 H 9.012484 9.970217 10.029835 9.139203 8.090617 34 H 5.029980 5.920665 5.768062 4.661269 3.470927 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568084 7.305833 6.341276 42 H 11.858816 12.839132 12.658990 11.461002 10.359976 43 H 11.003261 12.152269 12.248429 11.207983 9.956724 44 H 7.009028 8.164339 8.484999 7.726758 6.498036 45 H 5.334267 6.431823 6.740007 6.042431 4.861762 46 H 6.414794 7.393732 7.255763 6.089312 4.861985 47 H 6.811165 7.960486 8.092407 7.110133 5.798313 48 H 7.818126 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507776 5.412827 6.188426 6.973850 7.048278 33 H 3.029090 3.507960 3.875449 3.858535 3.417127 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101933 36 H 7.271821 8.290021 9.587000 10.019006 9.199505 37 H 8.272375 9.073471 10.446847 11.099629 10.461878 38 H 9.975328 10.539748 11.925042 12.764320 12.310586 39 H 8.075404 8.097081 9.379274 10.520267 10.510322 40 H 5.840399 6.067575 7.410627 8.422305 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685521 4.786146 5.491314 5.257805 47 H 4.009232 4.748976 5.679656 6.002527 5.433624 48 H 2.665100 3.207612 3.966970 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364399 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984726 4.935563 0.000000 35 H 2.822147 7.099984 4.714195 3.478507 0.000000 36 H 7.829286 8.731056 8.488425 5.171714 5.219332 37 H 9.082418 8.324434 9.186715 5.558866 6.815402 38 H 10.966865 9.044767 10.806473 6.942926 8.936758 39 H 9.374399 7.322480 9.420366 4.961585 8.060693 40 H 7.073843 6.434586 7.515170 2.703151 5.604244 41 H 3.371245 5.057971 4.092982 3.176183 4.531400 42 H 3.392061 7.731054 4.620597 6.934214 6.071462 43 H 2.137768 7.852775 3.940812 6.552824 4.572769 44 H 2.797188 5.163290 2.684544 3.641789 2.565130 45 H 4.096347 4.613392 3.793152 2.552762 3.055524 46 H 4.260153 7.309917 6.158306 2.615794 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079702 7.765090 5.621469 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991792 7.243512 5.377678 42 H 11.087139 12.184153 13.834912 11.494843 9.443038 43 H 9.714820 11.114478 13.068564 11.478656 9.188326 44 H 5.966162 7.011630 8.965310 8.253365 6.074653 45 H 4.771184 5.428176 7.243885 6.627329 4.575100 46 H 5.814048 6.860938 8.424834 6.308776 3.967849 47 H 5.432720 7.011900 8.900543 7.515430 5.117066 48 H 6.732093 8.111673 9.907496 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523864 6.455240 6.092841 4.758839 4.400456 47 H 4.916997 6.925786 6.014494 4.911580 4.844837 48 H 3.563056 5.188497 4.586301 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717662501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173603276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2837 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1314. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000314 -0.000002993 -0.000001876 2 9 -0.000000513 -0.000001571 -0.000000942 3 9 0.000002139 0.000002625 0.000001283 4 8 0.000000635 0.000000752 0.000000391 5 7 -0.000001950 0.000000658 0.000000997 6 7 -0.000002405 0.000001502 0.000001174 7 7 -0.000002674 0.000002318 0.000001878 8 7 0.000000343 -0.000000864 -0.000000662 9 7 0.000000150 0.000001930 0.000001256 10 6 -0.000002758 0.000002200 0.000002015 11 6 -0.000002519 0.000000916 0.000001124 12 6 -0.000001326 -0.000000220 0.000000064 13 6 0.000000033 -0.000000153 -0.000000131 14 6 0.000000795 -0.000001228 -0.000000999 15 6 0.000002260 -0.000001172 -0.000001173 16 6 0.000000529 -0.000001718 -0.000001006 17 6 -0.000000340 -0.000002578 -0.000001528 18 6 0.000000083 -0.000001370 -0.000000993 19 6 -0.000000054 0.000001493 0.000000727 20 6 0.000000011 -0.000000672 -0.000000510 21 6 -0.000000695 -0.000001106 -0.000000486 22 6 -0.000000656 -0.000000418 -0.000000147 23 6 0.000000203 0.000000616 0.000000457 24 6 0.000000779 0.000001099 0.000000643 25 6 0.000000794 0.000000421 0.000000114 26 6 0.000000542 0.000000165 0.000000002 27 6 0.000001103 0.000001251 0.000000674 28 6 0.000001475 0.000001600 0.000000719 29 6 0.000001117 0.000000877 0.000000342 30 6 0.000000404 -0.000000208 -0.000000145 31 6 0.000000229 -0.000000544 -0.000000413 32 1 -0.000002976 0.000003064 0.000002499 33 1 -0.000002285 0.000000728 0.000000822 34 1 0.000000561 0.000000485 0.000000147 35 1 0.000000364 -0.000001989 -0.000001316 36 1 -0.000000745 -0.000003145 -0.000001873 37 1 -0.000001313 -0.000001921 -0.000000964 38 1 -0.000001259 -0.000000709 -0.000000231 39 1 0.000001367 0.000001955 0.000000966 40 1 0.000001341 0.000000713 0.000000225 41 1 0.000001464 0.000001846 0.000000912 42 1 0.000001374 0.000001156 0.000000477 43 1 0.000000163 -0.000000803 -0.000000543 44 1 -0.000001821 -0.000001045 -0.000000267 45 1 -0.000001700 -0.000000640 -0.000000143 46 1 0.000002715 -0.000000422 -0.000000761 47 1 0.000002734 -0.000001920 -0.000001722 48 1 0.000002596 -0.000000960 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000045 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 89 DE= -2.86D-11 DEPred=-1.24D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 7.58D-05 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 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00278 0.00321 0.00437 0.00790 Eigenvalues --- 0.00872 0.00962 0.01516 0.01613 0.01656 Eigenvalues --- 0.01812 0.01906 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02288 0.02311 0.02441 Eigenvalues --- 0.02493 0.02586 0.02982 0.03393 0.04688 Eigenvalues --- 0.04825 0.04896 0.05277 0.05534 0.05581 Eigenvalues --- 0.05638 0.06076 0.06443 0.06747 0.07337 Eigenvalues --- 0.07375 0.08479 0.08522 0.09377 0.12758 Eigenvalues --- 0.15326 0.15742 0.15815 0.15931 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16022 Eigenvalues --- 0.16043 0.16101 0.16196 0.17079 0.18570 Eigenvalues --- 0.19404 0.20650 0.21440 0.22015 0.22110 Eigenvalues --- 0.22624 0.22971 0.23452 0.23740 0.23982 Eigenvalues --- 0.24373 0.24731 0.24959 0.24990 0.25078 Eigenvalues --- 0.25215 0.25545 0.25833 0.26121 0.27826 Eigenvalues --- 0.28158 0.29668 0.29848 0.30266 0.30641 Eigenvalues --- 0.31950 0.33712 0.34395 0.34475 0.34604 Eigenvalues --- 0.34609 0.34832 0.34916 0.35011 0.35305 Eigenvalues --- 0.35364 0.35390 0.35429 0.35432 0.35458 Eigenvalues --- 0.35672 0.35919 0.36068 0.36728 0.37234 Eigenvalues --- 0.40881 0.41443 0.42292 0.42424 0.42925 Eigenvalues --- 0.42973 0.43823 0.45380 0.46451 0.46575 Eigenvalues --- 0.46862 0.47068 0.47210 0.47427 0.47809 Eigenvalues --- 0.48286 0.48529 0.49506 0.51776 0.52337 Eigenvalues --- 0.53248 0.54216 0.54932 0.56225 0.59577 Eigenvalues --- 0.64142 0.67685 1.25873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.21678271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14749708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00003 -0.00003 -1.55483 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58890 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53999 D17 1.47930 -0.00000 0.00000 -0.00003 -0.00003 1.47927 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66019 D19 -2.70907 -0.00000 0.00000 -0.00003 -0.00003 -2.70910 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 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0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10239 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.972294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995481 7.984121 6.706136 2 9 0 -2.014574 10.796693 2.824243 3 9 0 2.463381 9.476711 0.053981 4 8 0 1.049181 8.394207 4.507033 5 7 0 1.083149 11.159719 5.095717 6 7 0 2.108396 10.875173 5.925230 7 7 0 2.701551 12.489202 4.454505 8 7 0 -0.529407 7.361518 6.476529 9 7 0 3.815049 4.264666 11.912762 10 6 0 3.051163 11.699275 5.502549 11 6 0 1.454784 12.114405 4.224613 12 6 0 -0.144497 10.404044 5.144506 13 6 0 -0.084157 9.167642 4.204674 14 6 0 -1.387676 8.321930 4.372471 15 6 0 -1.376583 7.099668 3.447251 16 6 0 -1.519661 7.874149 5.799958 17 6 0 -2.201433 7.296637 8.061832 18 6 0 -0.888155 7.035745 7.764555 19 6 0 3.016174 4.736839 11.211176 20 6 0 0.111805 6.450764 8.664152 21 6 0 -0.089861 6.417425 10.052381 22 6 0 0.857282 5.853059 10.892008 23 6 0 2.034612 5.316336 10.349439 24 6 0 2.251982 5.351389 8.964673 25 6 0 1.295264 5.915061 8.134228 26 6 0 0.062667 9.644587 2.768707 27 6 0 1.203436 9.323680 2.033160 28 6 0 1.350270 9.800743 0.738558 29 6 0 0.393796 10.599927 0.128328 30 6 0 -0.749705 10.926433 0.851598 31 6 0 -0.894283 10.448276 2.144982 32 1 0 4.024242 11.735282 5.973523 33 1 0 0.793927 12.501123 3.462017 34 1 0 0.850295 7.942224 5.352172 35 1 0 -2.242562 8.956615 4.125288 36 1 0 -2.739565 7.104289 8.979491 37 1 0 -0.985735 6.851924 10.484573 38 1 0 0.697478 5.832604 11.965089 39 1 0 3.164019 4.935101 8.549200 40 1 0 1.454724 5.937357 7.061550 41 1 0 1.972466 8.706354 2.480765 42 1 0 0.542954 10.955968 -0.885311 43 1 0 -1.530242 11.547971 0.425599 44 1 0 -0.974812 11.057166 4.873908 45 1 0 -0.276671 10.078848 6.177615 46 1 0 -0.498262 6.482907 3.650936 47 1 0 -2.273629 6.494586 3.601256 48 1 0 -1.346454 7.412673 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893039 0.000000 3 F 8.733737 5.428516 0.000000 4 O 4.622068 4.241499 4.795983 0.000000 5 N 5.414157 3.858402 5.491507 2.827677 0.000000 6 N 5.917563 5.159569 6.045931 3.047690 1.349144 7 N 7.604062 5.269172 5.338205 4.416115 2.190411 8 N 2.553796 5.229277 7.394589 2.727141 4.351242 9 N 9.344872 12.619550 13.023943 8.918965 10.073585 10 C 7.198118 5.800833 5.913727 3.990296 2.080796 11 C 6.559121 3.966591 5.036751 3.752886 1.344753 12 C 4.052508 3.005824 5.794344 2.422950 1.442408 13 C 4.016695 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985709 5.900298 2.441639 3.831593 15 C 3.744785 3.803046 5.648888 2.946744 5.025110 16 C 1.735309 4.200129 7.172802 2.922510 4.250358 17 C 1.714952 6.302193 9.520446 4.940419 5.874497 18 C 2.541750 6.310327 8.754660 4.026182 5.293004 19 C 8.184145 11.505255 12.134866 7.886122 9.076828 20 C 3.979980 7.583741 9.424506 4.683725 5.987612 21 C 4.700482 8.667669 10.763191 5.996330 6.959441 22 C 6.075092 9.888170 11.540071 6.874748 7.861848 23 C 6.759628 10.151787 11.112561 6.676681 7.915302 24 C 6.290321 9.249849 9.821578 5.529559 7.076135 25 C 4.973022 7.936075 8.907314 4.400370 6.064979 26 C 5.254785 2.375997 3.627857 2.357634 2.958375 27 C 6.423553 3.626454 2.351176 2.647218 3.572781 28 C 7.602477 4.082178 1.346350 4.033659 4.571981 29 C 7.848388 3.620348 2.355913 4.946493 5.046140 30 C 6.926494 2.346925 3.614113 4.796913 4.628858 31 C 5.593855 1.355670 4.073099 3.684500 3.622599 32 H 7.992775 6.875043 6.525213 4.707905 3.122795 33 H 6.729579 3.346568 4.852716 4.245465 2.133539 34 H 4.077373 4.769265 5.746958 0.978827 3.236088 35 H 2.858917 2.265079 6.244353 3.361191 4.105576 36 H 2.451070 7.214329 10.600178 6.001780 6.792890 37 H 4.426911 8.677578 11.295271 6.500038 7.202579 38 H 6.776693 10.749533 12.580637 7.893548 8.701446 39 H 7.115677 9.692843 9.658461 5.725126 7.416362 40 H 4.911201 7.321472 7.915203 3.567371 5.592462 41 H 6.561697 4.514862 2.593015 2.248478 3.694300 42 H 8.887208 4.508560 2.599714 5.991349 6.008829 43 H 7.368385 2.559783 4.514116 5.766954 5.365683 44 H 4.108986 2.313023 6.127863 3.364892 2.072419 45 H 3.472627 3.844569 6.735677 2.717856 2.046435 46 H 4.221847 4.646651 5.538256 2.603949 5.144008 47 H 3.518531 4.379381 6.626877 3.933199 5.938420 48 H 4.646034 3.475293 4.927530 3.337752 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428059 6.389117 0.000000 9 N 9.080859 11.158336 7.616917 0.000000 10 C 1.321595 1.358164 5.708350 9.846205 0.000000 11 C 2.203407 1.322025 5.621217 11.238189 2.086595 12 C 2.430436 3.594993 3.343562 9.958878 3.466708 13 C 3.268527 4.342274 2.936265 9.932653 4.233660 14 C 4.599199 5.839063 2.466998 10.019268 5.690942 15 C 5.704375 6.833214 3.156390 10.327398 6.707128 16 C 4.710057 6.397467 1.304278 8.879970 5.967619 17 C 5.995466 8.000924 2.305009 7.760191 7.315936 18 C 5.206116 7.320015 1.376169 6.856138 6.510255 19 C 8.151345 10.288378 6.471242 1.163345 9.003619 20 C 5.573461 7.803246 2.454857 5.389481 6.795766 21 C 6.460435 8.717492 3.724411 4.831533 7.646237 22 C 7.173270 9.427681 4.867732 3.509033 8.248493 23 C 7.104910 9.308333 5.075076 2.592286 8.078839 24 C 6.306427 8.455300 4.238821 3.509326 7.274658 25 C 5.490316 7.664028 2.858256 4.832229 6.592878 26 C 3.957650 4.230539 4.394417 11.253340 4.541667 27 C 4.286525 4.257674 5.157165 11.402661 4.592843 28 C 5.350769 4.781427 6.512090 12.711653 5.403062 29 C 6.051421 5.254608 7.186046 13.809902 6.095278 30 C 5.823497 5.228227 6.663107 13.695454 6.056007 31 C 4.846504 4.735958 5.331370 12.482963 5.329615 32 H 2.100616 2.150657 6.333920 9.546120 1.081664 33 H 3.230938 2.150396 6.103608 12.181194 3.146720 34 H 3.242439 4.990788 1.872158 8.084277 4.356818 35 H 5.084436 6.085376 3.317765 10.924915 6.119032 36 H 6.859359 8.892611 3.348998 7.722079 8.169184 37 H 6.822594 9.040835 4.065998 5.637478 8.038279 38 H 7.993628 10.234035 5.828132 3.490045 9.040027 39 H 6.579059 8.604931 4.881072 3.490970 7.419492 40 H 5.108869 7.160861 2.511427 5.648299 6.178900 41 H 4.072665 4.328644 4.902456 10.587080 4.387749 42 H 6.988606 5.960200 8.262367 14.807795 6.902780 43 H 6.628596 5.918283 7.425753 14.614157 6.840145 44 H 3.262602 3.967653 4.052726 10.891569 4.125042 45 H 2.527128 4.201038 2.745379 9.134483 3.762444 46 H 5.590982 6.852744 2.959206 9.580345 6.575514 47 H 6.617593 7.836828 3.472905 10.541616 7.684862 48 H 6.029069 6.810069 4.157573 11.271070 6.880235 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324477 1.554225 0.000000 14 C 4.741762 2.544942 1.562864 0.000000 15 C 5.811068 3.913772 2.553540 1.532997 0.000000 16 C 5.413761 2.953144 2.505739 1.501882 2.481033 17 C 7.162616 4.732626 4.781337 3.914692 4.691858 18 C 6.619165 4.331642 4.226600 3.661971 4.345315 19 C 10.280004 8.883217 8.850714 8.889019 9.228099 20 C 7.320515 5.299247 5.225588 4.916120 5.463738 21 C 8.294841 6.323239 6.462152 6.129669 6.763790 22 C 9.166004 7.399244 7.522846 7.323901 7.872014 23 C 9.168612 7.597672 7.555123 7.514639 7.902957 24 C 8.297113 6.772452 6.532911 6.569593 6.831172 25 C 7.330921 5.582321 5.284267 5.209798 5.523569 26 C 3.187107 2.502821 1.520209 2.534753 3.001412 27 C 3.557217 3.558734 2.529371 3.631768 3.688140 28 C 4.185276 4.691555 3.804256 4.784199 4.697717 29 C 4.494317 5.048780 4.347008 5.135724 5.138220 30 C 4.200985 4.366718 3.844401 4.425719 4.666318 31 C 3.552319 3.092132 2.557080 3.118732 3.625147 32 H 3.131220 4.453970 5.157572 6.595695 7.552475 33 H 1.080664 2.847657 3.526282 4.801455 5.821258 34 H 4.363931 2.663324 1.921354 2.472348 3.049198 35 H 4.863319 2.745129 2.170149 1.093048 2.158218 36 H 8.081008 5.685936 5.840162 4.953271 5.697668 37 H 8.534456 6.468504 6.753704 6.299227 7.052520 38 H 9.997475 8.253928 8.482775 8.257873 8.857807 39 H 8.553709 7.242068 6.880404 7.045112 7.164657 40 H 6.797363 5.117017 4.578716 4.582202 4.736077 41 H 3.863135 3.802526 2.722930 3.875162 3.838184 42 H 5.318339 6.093924 5.431328 6.189488 6.109563 43 H 4.864538 5.049450 4.694522 5.099555 5.379720 44 H 2.728054 1.090511 2.193500 2.811300 4.225938 45 H 3.309932 1.091117 2.181709 2.753114 4.188103 46 H 5.988093 4.210845 2.772347 2.166489 1.092396 47 H 6.772887 4.711548 3.507581 2.172296 1.092947 48 H 5.768982 4.233603 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716935 3.032167 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942876 3.760027 2.451211 2.424726 25 C 4.148571 3.760436 2.481916 3.717169 1.402986 26 C 3.850545 6.217410 5.715647 10.202180 6.705162 27 C 4.868795 7.214355 6.516003 10.419266 7.308582 28 C 6.129114 8.515602 7.875303 11.751344 8.693170 29 C 6.577125 8.977050 8.524011 12.809457 9.495018 30 C 5.864771 8.201854 7.933827 12.641747 9.044878 31 C 4.513987 6.830123 6.574573 11.406492 7.713099 32 H 6.758205 7.926010 7.030298 8.799285 7.104420 33 H 5.676931 7.564202 7.156228 11.192495 8.008392 34 H 2.412849 4.131838 3.108618 7.020930 3.706621 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942252 37 H 4.824483 2.746883 2.727968 4.584410 2.163205 38 H 6.862394 5.077647 4.648254 2.673095 3.409006 39 H 6.175208 5.882385 4.631251 2.673440 3.409759 40 H 3.766928 4.026871 2.681372 4.593339 2.152986 41 H 4.889229 7.110347 6.236387 9.647095 6.839885 42 H 7.644921 10.048569 9.603979 13.824593 10.567640 43 H 6.510055 8.765637 8.639024 13.542160 9.826067 44 H 3.359468 5.080259 4.953299 9.799769 6.063467 45 H 2.558973 3.872425 3.486082 8.044664 4.415515 46 H 2.756285 4.797807 4.168874 8.518054 5.050302 47 H 2.702953 4.532684 4.421023 9.433057 5.596886 48 H 3.435156 5.726851 5.396926 10.189370 6.502846 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968046 8.999729 8.949292 7.849500 6.649622 27 C 8.627100 9.520726 9.268773 8.057569 6.989288 28 C 10.013397 10.905036 10.627665 9.395680 8.354489 29 C 10.780264 11.773037 11.622380 10.444185 9.319606 30 C 10.267471 11.363599 11.376933 10.291415 9.073723 31 C 8.911892 10.034663 10.110803 9.076642 7.824015 32 H 7.864002 8.295883 8.019360 7.269248 6.781662 33 H 9.012511 9.970233 10.029808 9.139138 8.090556 34 H 5.029998 5.920680 5.768065 4.661257 3.470911 35 H 6.797944 8.064093 8.383669 7.524508 6.151330 36 H 2.940035 4.261526 5.278854 5.290408 4.290521 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395901 2.144960 1.084694 41 H 8.174458 8.951756 8.568087 7.305818 6.341259 42 H 11.858834 12.839149 12.658993 11.460989 10.359961 43 H 11.003278 12.152284 12.248431 11.207972 9.956712 44 H 7.009060 8.164363 8.484999 7.726736 6.498013 45 H 5.334297 6.431846 6.740005 6.042404 4.861731 46 H 6.414794 7.393736 7.255776 6.089333 4.862005 47 H 6.811153 7.960479 8.092415 7.110154 5.798334 48 H 7.818128 8.910505 8.888995 7.764532 6.488364 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507806 5.412877 6.188492 6.973914 7.048328 33 H 3.029062 3.507917 3.875410 3.858515 3.417124 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048042 5.009085 5.062267 4.101933 36 H 7.271827 8.290023 9.587001 10.019008 9.199510 37 H 8.272406 9.073502 10.446878 11.099660 10.461909 38 H 9.975352 10.539773 11.925069 12.764345 12.310610 39 H 8.075379 8.097054 9.379248 10.520241 10.510299 40 H 5.840367 6.067540 7.410594 8.422275 8.265222 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977385 4.907721 4.960109 4.030725 45 H 3.453171 4.465143 5.683980 6.108594 5.413744 46 H 3.330043 3.685507 4.786131 5.491301 5.257798 47 H 4.009230 4.748966 5.679644 6.002517 5.433621 48 H 2.665098 3.207603 3.966958 4.283591 3.886034 31 32 33 34 35 31 C 0.000000 32 H 6.364433 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428308 4.984708 4.935527 0.000000 35 H 2.822148 7.099986 4.714206 3.478505 0.000000 36 H 7.829293 8.731038 8.488457 5.171719 5.219330 37 H 9.082449 8.324459 9.186780 5.558894 6.815412 38 H 10.966888 9.044768 10.806511 6.942948 8.936764 39 H 9.374376 7.322332 9.420268 4.961562 8.060688 40 H 7.073816 6.434451 7.515073 2.703110 5.604238 41 H 3.371245 5.058019 4.092931 3.176183 4.531395 42 H 3.392061 7.731126 4.620579 6.934213 6.071459 43 H 2.137768 7.852824 3.940824 6.552823 4.572770 44 H 2.797189 5.163288 2.684565 3.641787 2.565138 45 H 4.096346 4.613381 3.793161 2.552758 3.055516 46 H 4.260150 7.309918 6.158276 2.615801 3.063792 47 H 4.433395 8.529697 6.745945 3.862675 2.517371 48 H 3.079701 7.765107 5.621450 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726970 2.462549 0.000000 39 H 6.304191 4.963904 4.307857 0.000000 40 H 4.757341 4.302251 4.962770 2.477762 0.000000 41 H 8.185553 8.732171 9.991818 7.243483 5.377639 42 H 11.087141 12.184184 13.834939 11.494817 9.443008 43 H 9.714826 11.114508 13.068588 11.478634 9.188301 44 H 5.966188 7.011686 8.965347 8.253325 6.074609 45 H 4.771201 5.428231 7.243922 6.627284 4.575043 46 H 5.814040 6.860933 8.424834 6.308803 3.967880 47 H 5.432701 7.011876 8.900528 7.515461 5.117104 48 H 6.732084 8.111671 9.907497 8.018172 5.634709 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465411 5.956715 4.509639 0.000000 45 H 4.539720 7.164220 6.067574 1.773178 0.000000 46 H 3.523848 6.455226 6.092836 4.758845 4.400454 47 H 4.916985 6.925775 6.014493 4.911588 4.844832 48 H 3.563047 5.188485 4.586297 4.420287 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715844334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171785506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000028 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 87. 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 3.89D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000131 -0.000003086 -0.000001859 2 9 -0.000000345 -0.000001643 -0.000000970 3 9 0.000002279 0.000002625 0.000001184 4 8 0.000000685 0.000000757 0.000000040 5 7 -0.000002258 0.000001031 0.000000562 6 7 -0.000001825 0.000001378 0.000001404 7 7 -0.000002922 0.000002027 0.000001810 8 7 0.000000226 -0.000000815 -0.000000693 9 7 0.000000002 0.000002023 0.000001100 10 6 -0.000002665 0.000002250 0.000002117 11 6 -0.000002447 0.000001183 0.000001348 12 6 -0.000001558 -0.000000749 -0.000000139 13 6 0.000000289 0.000000025 -0.000000242 14 6 0.000000738 -0.000001394 -0.000000848 15 6 0.000002344 -0.000000919 -0.000000938 16 6 0.000000356 -0.000001726 -0.000001231 17 6 -0.000000539 -0.000002425 -0.000001709 18 6 0.000000095 -0.000001491 -0.000000711 19 6 0.000000347 0.000001260 0.000001074 20 6 0.000000052 -0.000000698 -0.000000281 21 6 -0.000000749 -0.000000987 -0.000000778 22 6 -0.000000403 -0.000000506 -0.000000219 23 6 -0.000000205 0.000000803 0.000000495 24 6 0.000000738 0.000001097 0.000000509 25 6 0.000000754 0.000000357 0.000000131 26 6 0.000000414 0.000000205 0.000000129 27 6 0.000001403 0.000001260 0.000000438 28 6 0.000001116 0.000001612 0.000001100 29 6 0.000001248 0.000000896 0.000000218 30 6 0.000000616 -0.000000245 -0.000000291 31 6 -0.000000165 -0.000000472 -0.000000163 32 1 -0.000002990 0.000003092 0.000002457 33 1 -0.000002276 0.000000712 0.000000914 34 1 0.000000630 0.000000243 0.000000494 35 1 0.000000298 -0.000001924 -0.000001358 36 1 -0.000000582 -0.000003176 -0.000001845 37 1 -0.000001303 -0.000001853 -0.000000971 38 1 -0.000001224 -0.000000679 -0.000000215 39 1 0.000001363 0.000001889 0.000000995 40 1 0.000001298 0.000000705 0.000000158 41 1 0.000001430 0.000001860 0.000000907 42 1 0.000001338 0.000001156 0.000000536 43 1 0.000000121 -0.000000804 -0.000000540 44 1 -0.000001878 -0.000000947 -0.000000498 45 1 -0.000001716 -0.000000522 0.000000024 46 1 0.000002702 -0.000000436 -0.000000780 47 1 0.000002695 -0.000001994 -0.000001755 48 1 0.000002604 -0.000000955 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 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 0.000000434 RMS 0.000000084 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 90 DE= 3.50D-11 DEPred=-1.97D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.13D-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= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00302 0.00331 0.00466 0.00678 Eigenvalues --- 0.00879 0.00967 0.01516 0.01617 0.01656 Eigenvalues --- 0.01812 0.01907 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 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02312 0.02439 Eigenvalues --- 0.02495 0.02620 0.02980 0.03394 0.04692 Eigenvalues --- 0.04833 0.04907 0.05272 0.05526 0.05566 Eigenvalues --- 0.05638 0.06066 0.06475 0.06708 0.07267 Eigenvalues --- 0.07352 0.08482 0.08505 0.09371 0.12732 Eigenvalues --- 0.15052 0.15717 0.15802 0.15913 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16020 Eigenvalues --- 0.16040 0.16107 0.16159 0.16972 0.18552 Eigenvalues --- 0.19343 0.20684 0.21377 0.22013 0.22166 Eigenvalues --- 0.22690 0.22975 0.23426 0.23740 0.23969 Eigenvalues --- 0.24380 0.24733 0.24959 0.24987 0.25081 Eigenvalues --- 0.25221 0.25560 0.25838 0.26105 0.27938 Eigenvalues --- 0.27998 0.29643 0.29834 0.30286 0.30639 Eigenvalues --- 0.31939 0.33742 0.34393 0.34472 0.34600 Eigenvalues --- 0.34615 0.34835 0.34911 0.35003 0.35305 Eigenvalues --- 0.35364 0.35390 0.35426 0.35432 0.35455 Eigenvalues --- 0.35671 0.35921 0.36061 0.36745 0.37222 Eigenvalues --- 0.40958 0.41452 0.42235 0.42306 0.42911 Eigenvalues --- 0.42943 0.43746 0.45380 0.46439 0.46536 Eigenvalues --- 0.46858 0.47033 0.47198 0.47358 0.47808 Eigenvalues --- 0.48295 0.48348 0.49519 0.51716 0.52266 Eigenvalues --- 0.53146 0.54198 0.55047 0.56238 0.59525 Eigenvalues --- 0.63880 0.67629 1.25879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.03945427D-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= 2.40147460D-03 Quartic linear search produced a step of -0.81792. Iteration 1 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 -0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 -0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 -0.00000 0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 -0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 0.00000 2.72576 R10 2.49745 -0.00000 -0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 -0.00000 0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 -0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 -0.00000 0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 -0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 -0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 -0.00000 0.00000 2.95339 R22 2.87278 -0.00000 -0.00000 0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06433 -0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 0.00000 2.70031 R33 2.65166 -0.00000 -0.00000 0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 -0.00000 0.00000 0.00000 2.65126 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 0.00000 2.05118 R37 2.65139 -0.00000 -0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 0.00000 2.64970 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 0.00000 2.63572 R44 2.63933 0.00000 -0.00000 0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 -0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 -0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 -0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 -0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 -0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 -0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 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 0.000029 0.000004 NO Predicted change in Energy=-2.945647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706141 2 9 0 -2.014572 10.796679 2.824240 3 9 0 2.463408 9.476730 0.054002 4 8 0 1.049185 8.394202 4.507040 5 7 0 1.083138 11.159731 5.095707 6 7 0 2.108410 10.875182 5.925189 7 7 0 2.701507 12.489247 4.454480 8 7 0 -0.529408 7.361510 6.476531 9 7 0 3.815039 4.264637 11.912757 10 6 0 3.051156 11.699303 5.502499 11 6 0 1.454739 12.114440 4.224613 12 6 0 -0.144498 10.404040 5.144509 13 6 0 -0.084153 9.167637 4.204679 14 6 0 -1.387672 8.321925 4.372473 15 6 0 -1.376574 7.099662 3.447255 16 6 0 -1.519660 7.874146 5.799961 17 6 0 -2.201431 7.296646 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736815 11.211174 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089847 6.417450 10.052387 22 6 0 0.857294 5.853077 10.892013 23 6 0 2.034604 5.316317 10.349439 24 6 0 2.251959 5.351341 8.964670 25 6 0 1.295243 5.915019 8.134226 26 6 0 0.062675 9.644584 2.768713 27 6 0 1.203451 9.323685 2.033172 28 6 0 1.350289 9.800752 0.738572 29 6 0 0.393815 10.599932 0.128338 30 6 0 -0.749692 10.926429 0.851602 31 6 0 -0.894276 10.448268 2.144984 32 1 0 4.024247 11.735313 5.973449 33 1 0 0.793858 12.501166 3.462042 34 1 0 0.850298 7.942217 5.352177 35 1 0 -2.242558 8.956608 4.125287 36 1 0 -2.739560 7.104303 8.979500 37 1 0 -0.985706 6.851978 10.484581 38 1 0 0.697503 5.832647 11.965096 39 1 0 3.163981 4.935025 8.549193 40 1 0 1.454690 5.937293 7.061546 41 1 0 1.972481 8.706363 2.480781 42 1 0 0.542977 10.955976 -0.885299 43 1 0 -1.530231 11.547964 0.425600 44 1 0 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6.302189 9.520448 4.940417 5.874500 18 C 2.541750 6.310325 8.754661 4.026180 5.293018 19 C 8.184145 11.505257 12.134859 7.886121 9.076860 20 C 3.979980 7.583740 9.424505 4.683724 5.987633 21 C 4.700483 8.667660 10.763178 5.996317 6.959440 22 C 6.075093 9.888163 11.540058 6.874737 7.861854 23 C 6.759627 10.151788 11.112557 6.676679 7.915331 24 C 6.290319 9.249858 9.821585 5.529569 7.076186 25 C 4.973020 7.936084 8.907323 4.400383 6.065030 26 C 5.254783 2.375997 3.627857 2.357634 2.958365 27 C 6.423554 3.626454 2.351176 2.647217 3.572767 28 C 7.602479 4.082177 1.346350 4.033658 4.571960 29 C 7.848389 3.620348 2.355913 4.946493 5.046117 30 C 6.926493 2.346925 3.614112 4.796912 4.628837 31 C 5.593851 1.355670 4.073099 3.684500 3.622584 32 H 7.992793 6.875019 6.525126 4.707905 3.122795 33 H 6.729550 3.346542 4.852767 4.245511 2.133539 34 H 4.077372 4.769266 5.746957 0.978828 3.236107 35 H 2.858917 2.265075 6.244358 3.361191 4.105572 36 H 2.451071 7.214325 10.600179 6.001777 6.792891 37 H 4.426913 8.677561 11.295251 6.500018 7.202556 38 H 6.776695 10.749522 12.580617 7.893532 8.701440 39 H 7.115674 9.692858 9.658476 5.725144 7.416431 40 H 4.911196 7.321487 7.915225 3.567399 5.592534 41 H 6.561700 4.514862 2.593015 2.248477 3.694291 42 H 8.887209 4.508559 2.599714 5.991349 6.008804 43 H 7.368382 2.559783 4.514116 5.766954 5.365662 44 H 4.108962 2.313025 6.127863 3.364892 2.072417 45 H 3.472625 3.844577 6.735668 2.717855 2.046437 46 H 4.221853 4.646648 5.538270 2.603946 5.144013 47 H 3.518544 4.379375 6.626890 3.933198 5.938422 48 H 4.646041 3.475288 4.927542 3.337748 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389146 0.000000 9 N 9.080907 11.158408 7.616915 0.000000 10 C 1.321595 1.358164 5.708382 9.846278 0.000000 11 C 2.203407 1.322025 5.621238 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958885 3.466709 13 C 3.268515 4.342280 2.936266 9.932652 4.233655 14 C 4.599199 5.839065 2.466997 10.019265 5.690943 15 C 5.704368 6.833218 3.156385 10.327388 6.707124 16 C 4.710073 6.397478 1.304278 8.879969 5.967635 17 C 5.995491 8.000933 2.305009 7.760191 7.315960 18 C 5.206147 7.320041 1.376169 6.856137 6.510290 19 C 8.151393 10.288446 6.471241 1.163345 9.003690 20 C 5.573500 7.803287 2.454857 5.389480 6.795815 21 C 6.460455 8.717508 3.724407 4.831534 7.646265 22 C 7.173296 9.427709 4.867730 3.509034 8.248530 23 C 7.104957 9.308395 5.075075 2.592286 8.078905 24 C 6.306494 8.455389 4.238822 3.509326 7.274749 25 C 5.490382 7.664110 2.858258 4.832229 6.592963 26 C 3.957618 4.230527 4.394417 11.253338 4.541638 27 C 4.286477 4.257662 5.157167 11.402656 4.592799 28 C 5.350713 4.781398 6.512091 12.711647 5.403003 29 C 6.051370 5.254566 7.186047 13.809898 6.095218 30 C 5.823458 5.228184 6.663108 13.695452 6.055958 31 C 4.846475 4.735929 5.331370 12.482962 5.329580 32 H 2.100616 2.150656 6.333958 9.546212 1.081664 33 H 3.230938 2.150395 6.103625 12.181237 3.146720 34 H 3.242448 4.990823 1.872159 8.084274 4.356842 35 H 5.084436 6.085367 3.317765 10.924915 6.119028 36 H 6.859385 8.892617 3.348997 7.722077 8.169208 37 H 6.822594 9.040822 4.065993 5.637480 8.038281 38 H 7.993641 10.234047 5.828129 3.490046 9.040050 39 H 6.579141 8.605047 4.881074 3.490968 7.419605 40 H 5.108953 7.160967 2.511430 5.648299 6.179004 41 H 4.072615 4.328646 4.902459 10.587074 4.387711 42 H 6.988552 5.960152 8.262369 14.807791 6.902714 43 H 6.628561 5.918234 7.425753 14.614156 6.840096 44 H 3.262608 3.967646 4.052721 10.891573 4.125043 45 H 2.527141 4.201040 2.745387 9.134487 3.762452 46 H 5.590975 6.852760 2.959200 9.580331 6.575516 47 H 6.617592 7.836831 3.472902 10.541606 7.684863 48 H 6.029052 6.810065 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953143 2.505738 1.501882 2.481033 17 C 7.162612 4.732618 4.781333 3.914692 4.691862 18 C 6.619179 4.331640 4.226599 3.661970 4.345314 19 C 10.280050 8.883223 8.850713 8.889017 9.228089 20 C 7.320540 5.299249 5.225587 4.916119 5.463734 21 C 8.294841 6.323224 6.462140 6.129665 6.763789 22 C 9.166015 7.399233 7.522836 7.323897 7.872011 23 C 9.168653 7.597677 7.555122 7.514637 7.902948 24 C 8.297181 6.772474 6.532920 6.569592 6.831159 25 C 7.330984 5.582344 5.284278 5.209799 5.523557 26 C 3.187111 2.502819 1.520209 2.534754 3.001413 27 C 3.557228 3.558729 2.529371 3.631773 3.688148 28 C 4.185277 4.691549 3.804255 4.784203 4.697726 29 C 4.494303 5.048775 4.347008 5.135727 5.138227 30 C 4.200963 4.366716 3.844401 4.425720 4.666320 31 C 3.552302 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157563 6.595696 7.552469 33 H 1.080664 2.847655 3.526304 4.801459 5.821274 34 H 4.363966 2.663329 1.921355 2.472348 3.049194 35 H 4.863309 2.745129 2.170150 1.093048 2.158217 36 H 8.081000 5.685927 5.840159 4.953272 5.697674 37 H 8.534429 6.468473 6.753684 6.299221 7.052523 38 H 9.997470 8.253909 8.482760 8.257868 8.857807 39 H 8.553801 7.242102 6.880421 7.045114 7.164640 40 H 6.797451 5.117056 4.578739 4.582205 4.736059 41 H 3.863159 3.802520 2.722929 3.875167 3.838194 42 H 5.318322 6.093919 5.431328 6.189491 6.109571 43 H 4.864508 5.049448 4.694522 5.099555 5.379721 44 H 2.728042 1.090511 2.193497 2.811290 4.225930 45 H 3.309929 1.091117 2.181710 2.753120 4.188107 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507581 2.172297 1.092948 48 H 5.768987 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760433 2.481915 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202178 6.705161 27 C 4.868798 7.214355 6.516003 10.419262 7.308580 28 C 6.129117 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977050 8.524011 12.809454 9.495017 30 C 5.864771 8.201852 7.933826 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758226 7.926046 7.030343 8.799373 7.104481 33 H 5.676930 7.564185 7.156232 11.192535 8.008409 34 H 2.412849 4.131836 3.108617 7.020927 3.706619 35 H 2.121046 4.272423 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824479 2.746889 2.727967 4.584411 2.163205 38 H 6.862392 5.077651 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631250 2.673439 3.409758 40 H 3.766929 4.026866 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236387 9.647090 6.839883 42 H 7.644923 10.048569 9.603979 13.824590 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359456 5.080240 4.953289 9.799771 6.063461 45 H 2.558979 3.872422 3.486083 8.044668 4.415517 46 H 2.756284 4.797809 4.168871 8.518041 5.050295 47 H 2.702954 4.532693 4.421025 9.433048 5.596883 48 H 3.435156 5.726855 5.396924 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968034 8.999719 8.949290 7.849508 6.649632 27 C 8.627087 9.520714 9.268770 8.057577 6.989298 28 C 10.013385 10.905023 10.627662 9.395688 8.354498 29 C 10.780252 11.773026 11.622378 10.444193 9.319615 30 C 10.267460 11.363589 11.376931 10.291423 9.073732 31 C 8.911881 10.034654 10.110803 9.076650 7.824024 32 H 7.864044 8.295937 8.019443 7.269354 6.781758 33 H 9.012501 9.970234 10.029842 9.139199 8.090612 34 H 5.029986 5.920670 5.768063 4.661265 3.470922 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940040 4.261529 5.278851 5.290402 4.290515 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174445 8.951743 8.568083 7.305826 6.341269 42 H 11.858823 12.839138 12.658990 11.460997 10.359970 43 H 11.003268 12.152276 12.248430 11.207979 9.956720 44 H 7.009038 8.164347 8.484999 7.726751 6.498028 45 H 5.334280 6.431834 6.740008 6.042423 4.861754 46 H 6.414791 7.393731 7.255764 6.089316 4.861988 47 H 6.811160 7.960482 8.092407 7.110137 5.798317 48 H 7.818125 8.910500 8.888986 7.764520 6.488352 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507771 5.412820 6.188417 6.973840 7.048270 33 H 3.029091 3.507965 3.875453 3.858537 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101934 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272386 9.073481 10.446858 11.099640 10.461890 38 H 9.975336 10.539756 11.925051 12.764329 12.310595 39 H 8.075395 8.097071 9.379263 10.520257 10.510313 40 H 5.840388 6.067563 7.410615 8.422294 8.265240 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977385 4.907721 4.960111 4.030727 45 H 3.453170 4.465138 5.683973 6.108591 5.413744 46 H 3.330046 3.685517 4.786142 5.491310 5.257802 47 H 4.009231 4.748974 5.679654 6.002525 5.433623 48 H 2.665099 3.207611 3.966967 4.283599 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364393 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428309 4.984728 4.935566 0.000000 35 H 2.822148 7.099983 4.714192 3.478506 0.000000 36 H 7.829290 8.731076 8.488434 5.171716 5.219332 37 H 9.082430 8.324476 9.186741 5.558876 6.815406 38 H 10.966874 9.044807 10.806496 6.942934 8.936761 39 H 9.374391 7.322462 9.420355 4.961577 8.060691 40 H 7.073833 6.434564 7.515155 2.703137 5.604241 41 H 3.371245 5.057965 4.092988 3.176182 4.531400 42 H 3.392061 7.731044 4.620598 6.934213 6.071463 43 H 2.137768 7.852767 3.940808 6.552823 4.572770 44 H 2.797191 5.163291 2.684545 3.641788 2.565128 45 H 4.096349 4.613392 3.793152 2.552760 3.055526 46 H 4.260151 7.309916 6.158306 2.615795 3.063792 47 H 4.433394 8.529697 6.745953 3.862673 2.517371 48 H 3.079700 7.765087 5.621467 3.717438 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726976 2.462550 0.000000 39 H 6.304184 4.963904 4.307857 0.000000 40 H 4.757331 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732150 9.991799 7.243500 5.377664 42 H 11.087141 12.184164 13.834921 11.494833 9.443027 43 H 9.714824 11.114490 13.068574 11.478648 9.188317 44 H 5.966168 7.011648 8.965323 8.253352 6.074638 45 H 4.771195 5.428198 7.243900 6.627314 4.575082 46 H 5.814043 6.860934 8.424831 6.308782 3.967856 47 H 5.432712 7.011891 8.900536 7.515437 5.117076 48 H 6.732089 8.111672 9.907494 8.018156 5.634693 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956717 4.509641 0.000000 45 H 4.539712 7.164216 6.067576 1.773178 0.000000 46 H 3.523861 6.455235 6.092838 4.758838 4.400456 47 H 4.916995 6.925783 6.014493 4.911578 4.844839 48 H 3.563055 5.188494 4.586298 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715380154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171320939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000005 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. 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 2545. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3368 640. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000207 -0.000003053 -0.000001929 2 9 -0.000000508 -0.000001593 -0.000000898 3 9 0.000002078 0.000002651 0.000001312 4 8 0.000000611 0.000000735 0.000000381 5 7 -0.000001959 0.000000470 0.000000922 6 7 -0.000002434 0.000001646 0.000001203 7 7 -0.000002634 0.000002155 0.000001894 8 7 0.000000410 -0.000000870 -0.000000676 9 7 0.000000112 0.000001969 0.000001211 10 6 -0.000002717 0.000002270 0.000002028 11 6 -0.000002473 0.000001100 0.000001199 12 6 -0.000001365 -0.000000309 0.000000034 13 6 0.000000140 -0.000000129 -0.000000181 14 6 0.000000751 -0.000001327 -0.000000937 15 6 0.000002316 -0.000001163 -0.000001152 16 6 0.000000404 -0.000001604 -0.000001089 17 6 -0.000000384 -0.000002529 -0.000001498 18 6 0.000000003 -0.000001393 -0.000000967 19 6 0.000000062 0.000001397 0.000000851 20 6 0.000000044 -0.000000698 -0.000000402 21 6 -0.000000719 -0.000001110 -0.000000513 22 6 -0.000000637 -0.000000412 -0.000000160 23 6 0.000000110 0.000000679 0.000000416 24 6 0.000000796 0.000001085 0.000000613 25 6 0.000000811 0.000000428 0.000000114 26 6 0.000000483 0.000000220 0.000000042 27 6 0.000001116 0.000001267 0.000000619 28 6 0.000001571 0.000001544 0.000000722 29 6 0.000001090 0.000000893 0.000000347 30 6 0.000000420 -0.000000198 -0.000000221 31 6 0.000000223 -0.000000552 -0.000000319 32 1 -0.000002999 0.000003065 0.000002484 33 1 -0.000002326 0.000000706 0.000000795 34 1 0.000000570 0.000000462 0.000000193 35 1 0.000000362 -0.000001963 -0.000001318 36 1 -0.000000694 -0.000003147 -0.000001878 37 1 -0.000001317 -0.000001896 -0.000000984 38 1 -0.000001245 -0.000000701 -0.000000223 39 1 0.000001366 0.000001938 0.000000970 40 1 0.000001319 0.000000710 0.000000191 41 1 0.000001464 0.000001850 0.000000901 42 1 0.000001376 0.000001158 0.000000476 43 1 0.000000167 -0.000000800 -0.000000551 44 1 -0.000001823 -0.000000983 -0.000000327 45 1 -0.000001724 -0.000000670 -0.000000123 46 1 0.000002688 -0.000000419 -0.000000775 47 1 0.000002715 -0.000001931 -0.000001719 48 1 0.000002589 -0.000000952 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000035 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 91 DE= -2.36D-11 DEPred=-2.95D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.03D-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 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00191 0.00275 0.00320 0.00438 0.00784 Eigenvalues --- 0.00868 0.00962 0.01513 0.01603 0.01657 Eigenvalues --- 0.01811 0.01906 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02289 0.02308 0.02442 Eigenvalues --- 0.02493 0.02585 0.02985 0.03393 0.04686 Eigenvalues --- 0.04836 0.04874 0.05281 0.05537 0.05581 Eigenvalues --- 0.05638 0.06084 0.06452 0.06744 0.07318 Eigenvalues --- 0.07376 0.08477 0.08516 0.09378 0.12774 Eigenvalues --- 0.15314 0.15808 0.15823 0.15935 0.15988 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16025 Eigenvalues --- 0.16046 0.16113 0.16193 0.17107 0.18556 Eigenvalues --- 0.19551 0.20678 0.21435 0.22020 0.22188 Eigenvalues --- 0.22697 0.22981 0.23444 0.23731 0.23976 Eigenvalues --- 0.24381 0.24734 0.24968 0.24983 0.25077 Eigenvalues --- 0.25241 0.25564 0.25831 0.26114 0.27865 Eigenvalues --- 0.28148 0.29647 0.29836 0.30287 0.30669 Eigenvalues --- 0.32056 0.33749 0.34400 0.34473 0.34601 Eigenvalues --- 0.34627 0.34846 0.34931 0.35003 0.35307 Eigenvalues --- 0.35365 0.35391 0.35429 0.35433 0.35458 Eigenvalues --- 0.35672 0.35921 0.36080 0.36750 0.37241 Eigenvalues --- 0.40911 0.41435 0.42296 0.42414 0.42924 Eigenvalues --- 0.42985 0.43818 0.45379 0.46494 0.46601 Eigenvalues --- 0.46865 0.47121 0.47220 0.47435 0.47806 Eigenvalues --- 0.48295 0.48491 0.49501 0.51986 0.52386 Eigenvalues --- 0.53577 0.54213 0.54878 0.56209 0.59655 Eigenvalues --- 0.64375 0.67842 1.25949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.44087317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60244 0.39756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 -0.00000 0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 -0.00000 0.00000 2.56184 R4 2.54423 -0.00000 -0.00000 0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 -0.00000 0.00000 0.00000 1.84972 R7 2.54951 -0.00000 -0.00000 0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 -0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 -0.00000 0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 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-0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 -0.00000 0.00000 -0.00000 0.00000 0.00493 D101 -3.10350 -0.00000 -0.00000 0.00000 -0.00000 -3.10350 D102 0.03238 -0.00000 -0.00000 0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 0.00000 0.00000 -0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 -0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 0.00000 0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.625063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984124 6.706137 2 9 0 -2.014575 10.796681 2.824240 3 9 0 2.463399 9.476730 0.053995 4 8 0 1.049182 8.394202 4.507036 5 7 0 1.083141 11.159722 5.095716 6 7 0 2.108398 10.875172 5.925215 7 7 0 2.701529 12.489220 4.454502 8 7 0 -0.529409 7.361511 6.476528 9 7 0 3.815048 4.264657 11.912757 10 6 0 3.051157 11.699283 5.502533 11 6 0 1.454762 12.114420 4.224619 12 6 0 -0.144501 10.404040 5.144506 13 6 0 -0.084156 9.167637 4.204675 14 6 0 -1.387675 8.321925 4.372470 15 6 0 -1.376579 7.099663 3.447250 16 6 0 -1.519662 7.874144 5.799957 17 6 0 -2.201432 7.296642 8.061834 18 6 0 -0.888155 7.035744 7.764556 19 6 0 3.016173 4.736831 11.211173 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089847 6.417451 10.052384 22 6 0 0.857296 5.853083 10.892010 23 6 0 2.034610 5.316330 10.349437 24 6 0 2.251966 5.351356 8.964668 25 6 0 1.295248 5.915030 8.134224 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033167 28 6 0 1.350282 9.800753 0.738567 29 6 0 0.393808 10.599934 0.128335 30 6 0 -0.749698 10.926432 0.851600 31 6 0 -0.894281 10.448270 2.144983 32 1 0 4.024241 11.735291 5.973498 33 1 0 0.793895 12.501144 3.462035 34 1 0 0.850296 7.942218 5.352174 35 1 0 -2.242561 8.956608 4.125286 36 1 0 -2.739561 7.104297 8.979496 37 1 0 -0.985709 6.851975 10.484577 38 1 0 0.697504 5.832651 11.965093 39 1 0 3.163991 4.935044 8.549193 40 1 0 1.454697 5.937305 7.061544 41 1 0 1.972476 8.706362 2.480774 42 1 0 0.542968 10.955979 -0.885303 43 1 0 -1.530237 11.547967 0.425599 44 1 0 -0.974818 11.057157 4.873904 45 1 0 -0.276676 10.078846 6.177616 46 1 0 -0.498258 6.482902 3.650937 47 1 0 -2.273626 6.494580 3.601253 48 1 0 -1.346447 7.412667 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414151 3.858399 5.491496 2.827684 0.000000 6 N 5.917564 5.159566 6.045899 3.047685 1.349144 7 N 7.604056 5.269164 5.338189 4.416128 2.190412 8 N 2.553796 5.229275 7.394591 2.727141 4.351248 9 N 9.344871 12.619548 13.023935 8.918961 10.073593 10 C 7.198117 5.800826 5.913694 3.990298 2.080797 11 C 6.559111 3.966585 5.036752 3.752903 1.344753 12 C 4.052501 3.005825 5.794338 2.422952 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900303 2.441640 3.831593 15 C 3.744790 3.803041 5.648899 2.946743 5.025111 16 C 1.735309 4.200126 7.172806 2.922510 4.250360 17 C 1.714952 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310324 8.754660 4.026180 5.293005 19 C 8.184145 11.505253 12.134859 7.886119 9.076836 20 C 3.979980 7.583738 9.424505 4.683722 5.987616 21 C 4.700483 8.667658 10.763180 5.996317 6.959425 22 C 6.075093 9.888161 11.540059 6.874737 7.861835 23 C 6.759628 10.151785 11.112557 6.676677 7.915309 24 C 6.290320 9.249854 9.821584 5.529565 7.076162 25 C 4.973020 7.936081 8.907322 4.400379 6.065007 26 C 5.254784 2.375997 3.627857 2.357634 2.958371 27 C 6.423554 3.626454 2.351176 2.647218 3.572773 28 C 7.602479 4.082177 1.346350 4.033659 4.571970 29 C 7.848389 3.620348 2.355913 4.946493 5.046129 30 C 6.926494 2.346925 3.614112 4.796912 4.628849 31 C 5.593853 1.355670 4.073099 3.684500 3.622593 32 H 7.992777 6.875035 6.525170 4.707904 3.122795 33 H 6.729564 3.346563 4.852738 4.245488 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236096 35 H 2.858917 2.265075 6.244358 3.361191 4.105574 36 H 2.451071 7.214325 10.600179 6.001777 6.792883 37 H 4.426913 8.677560 11.295253 6.500019 7.202545 38 H 6.776695 10.749520 12.580619 7.893532 8.701422 39 H 7.115674 9.692854 9.658474 5.725139 7.416404 40 H 4.911197 7.321484 7.915223 3.567394 5.592510 41 H 6.561700 4.514862 2.593015 2.248478 3.694294 42 H 8.887210 4.508560 2.599714 5.991349 6.008817 43 H 7.368383 2.559783 4.514116 5.766954 5.365674 44 H 4.108976 2.313021 6.127856 3.364892 2.072418 45 H 3.472620 3.844569 6.735673 2.717860 2.046436 46 H 4.221851 4.646648 5.538268 2.603948 5.144011 47 H 3.518539 4.379376 6.626889 3.933199 5.938421 48 H 4.646038 3.475288 4.927541 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428067 6.389127 0.000000 9 N 9.080871 11.158357 7.616915 0.000000 10 C 1.321595 1.358164 5.708360 9.846226 0.000000 11 C 2.203407 1.322025 5.621225 11.238203 2.086596 12 C 2.430437 3.594993 3.343563 9.958879 3.466709 13 C 3.268521 4.342277 2.936265 9.932650 4.233657 14 C 4.599197 5.839064 2.466997 10.019265 5.690942 15 C 5.704371 6.833217 3.156388 10.327393 6.707126 16 C 4.710061 6.397471 1.304278 8.879969 5.967624 17 C 5.995469 8.000921 2.305009 7.760191 7.315939 18 C 5.206123 7.320020 1.376169 6.856137 6.510263 19 C 8.151358 10.288398 6.471241 1.163345 9.003640 20 C 5.573470 7.803257 2.454857 5.389480 6.795779 21 C 6.460424 8.717479 3.724408 4.831533 7.646228 22 C 7.173262 9.427673 4.867730 3.509034 8.248487 23 C 7.104922 9.308351 5.075075 2.592286 8.078857 24 C 6.306460 8.455343 4.238822 3.509326 7.274701 25 C 5.490350 7.664069 2.858258 4.832229 6.592920 26 C 3.957635 4.230535 4.394417 11.253336 4.541655 27 C 4.286501 4.257667 5.157166 11.402655 4.592821 28 C 5.350742 4.781412 6.512091 12.711646 5.403033 29 C 6.051397 5.254589 7.186046 13.809896 6.095251 30 C 5.823479 5.228210 6.663107 13.695450 6.055987 31 C 4.846492 4.735948 5.331369 12.482959 5.329602 32 H 2.100616 2.150656 6.333933 9.546147 1.081664 33 H 3.230938 2.150396 6.103615 12.181206 3.146720 34 H 3.242440 4.990802 1.872158 8.084272 4.356826 35 H 5.084435 6.085373 3.317765 10.924914 6.119030 36 H 6.859361 8.892605 3.348997 7.722077 8.169185 37 H 6.822565 9.040800 4.065993 5.637479 8.038249 38 H 7.993608 10.234013 5.828129 3.490046 9.040008 39 H 6.579108 8.604995 4.881074 3.490968 7.419555 40 H 5.108924 7.160925 2.511430 5.648299 6.178964 41 H 4.072639 4.328641 4.902458 10.587073 4.387728 42 H 6.988580 5.960178 8.262368 14.807789 6.902750 43 H 6.628581 5.918265 7.425752 14.614153 6.840126 44 H 3.262606 3.967648 4.052726 10.891571 4.125043 45 H 2.527136 4.201039 2.745383 9.134486 3.762449 46 H 5.590978 6.852752 2.959203 9.580338 6.575514 47 H 6.617592 7.836830 3.472905 10.541613 7.684862 48 H 6.029060 6.810069 4.157570 11.271064 6.880228 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953143 2.505738 1.501882 2.481033 17 C 7.162608 4.732619 4.781334 3.914692 4.691861 18 C 6.619166 4.331639 4.226598 3.661970 4.345316 19 C 10.280017 8.883217 8.850711 8.889017 9.228095 20 C 7.320520 5.299246 5.225586 4.916119 5.463737 21 C 8.294825 6.323222 6.462140 6.129666 6.763792 22 C 9.165992 7.399230 7.522835 7.323898 7.872014 23 C 9.168623 7.597672 7.555120 7.514637 7.902953 24 C 8.297147 6.772467 6.532917 6.569593 6.831165 25 C 7.330955 5.582338 5.284275 5.209799 5.523562 26 C 3.187111 2.502819 1.520209 2.534754 3.001413 27 C 3.557221 3.558730 2.529371 3.631772 3.688148 28 C 4.185276 4.691549 3.804255 4.784202 4.697725 29 C 4.494312 5.048775 4.347008 5.135727 5.138226 30 C 4.200978 4.366715 3.844401 4.425720 4.666320 31 C 3.552315 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157567 6.595694 7.552471 33 H 1.080664 2.847656 3.526295 4.801460 5.821269 34 H 4.363947 2.663327 1.921355 2.472349 3.049198 35 H 4.863316 2.745127 2.170149 1.093048 2.158218 36 H 8.080998 5.685928 5.840159 4.953272 5.697673 37 H 8.534419 6.468474 6.753685 6.299221 7.052524 38 H 9.997450 8.253907 8.482760 8.257868 8.857810 39 H 8.553762 7.242093 6.880417 7.045114 7.164647 40 H 6.797418 5.117049 4.578735 4.582205 4.736066 41 H 3.863144 3.802522 2.722930 3.875167 3.838193 42 H 5.318332 6.093919 5.431328 6.189491 6.109570 43 H 4.864528 5.049447 4.694522 5.099555 5.379721 44 H 2.728046 1.090511 2.193498 2.811296 4.225933 45 H 3.309930 1.091117 2.181710 2.753115 4.188104 46 H 5.988104 4.210845 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715645 10.202176 6.705160 27 C 4.868798 7.214355 6.516002 10.419261 7.308580 28 C 6.129117 8.515602 7.875303 11.751339 8.693168 29 C 6.577127 8.977050 8.524010 12.809453 9.495017 30 C 5.864771 8.201852 7.933825 12.641744 9.044876 31 C 4.513986 6.830120 6.574570 11.406489 7.713096 32 H 6.758211 7.926017 7.030310 8.799311 7.104437 33 H 5.676932 7.564190 7.156226 11.192507 8.008396 34 H 2.412850 4.131836 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824479 2.746889 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409758 40 H 3.766929 4.026866 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236387 9.647090 6.839883 42 H 7.644923 10.048569 9.603979 13.824589 10.567638 43 H 6.510055 8.765634 8.639022 13.542156 9.826065 44 H 3.359464 5.080251 4.953296 9.799771 6.063465 45 H 2.558974 3.872418 3.486080 8.044667 4.415515 46 H 2.756285 4.797810 4.168874 8.518048 5.050300 47 H 2.702954 4.532692 4.421027 9.433055 5.596887 48 H 3.435156 5.726854 5.396926 10.189364 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968034 8.999718 8.949288 7.849505 6.649629 27 C 8.627088 9.520714 9.268769 8.057575 6.989296 28 C 10.013385 10.905024 10.627661 9.395686 8.354496 29 C 10.780252 11.773025 11.622377 10.444191 9.319613 30 C 10.267460 11.363588 11.376929 10.291421 9.073729 31 C 8.911880 10.034653 10.110800 9.076647 7.824022 32 H 7.863997 8.295883 8.019385 7.269297 6.781709 33 H 9.012492 9.970219 10.029817 9.139169 8.090587 34 H 5.029986 5.920669 5.768061 4.661262 3.470919 35 H 6.797940 8.064090 8.383667 7.524509 6.151331 36 H 2.940039 4.261529 5.278851 5.290403 4.290516 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174446 8.951744 8.568082 7.305824 6.341267 42 H 11.858823 12.839137 12.658989 11.460995 10.359969 43 H 11.003267 12.152274 12.248428 11.207977 9.956718 44 H 7.009044 8.164351 8.485000 7.726750 6.498027 45 H 5.334280 6.431833 6.740007 6.042421 4.861751 46 H 6.414796 7.393736 7.255771 6.089324 4.861996 47 H 6.811162 7.960485 8.092413 7.110145 5.798324 48 H 7.818128 8.910504 8.888991 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507791 5.412849 6.188456 6.973881 7.048303 33 H 3.029079 3.507939 3.875430 3.858526 3.417129 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101934 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272387 9.073483 10.446859 11.099641 10.461891 38 H 9.975336 10.539756 11.925051 12.764328 12.310594 39 H 8.075391 8.097067 9.379261 10.520254 10.510310 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739268 3.977379 4.907714 4.960103 4.030719 45 H 3.453170 4.465141 5.683976 6.108591 5.413741 46 H 3.330046 3.685516 4.786140 5.491308 5.257801 47 H 4.009231 4.748974 5.679653 6.002524 5.433623 48 H 2.665099 3.207610 3.966967 4.283598 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984713 4.935546 0.000000 35 H 2.822148 7.099984 4.714202 3.478507 0.000000 36 H 7.829290 8.731044 8.488442 5.171716 5.219331 37 H 9.082430 8.324434 9.186741 5.558877 6.815405 38 H 10.966873 9.044753 10.806484 6.942933 8.936760 39 H 9.374387 7.322403 9.420318 4.961573 8.060691 40 H 7.073830 6.434519 7.515125 2.703132 5.604241 41 H 3.371245 5.057990 4.092956 3.176183 4.531399 42 H 3.392061 7.731088 4.620589 6.934214 6.071462 43 H 2.137768 7.852801 3.940821 6.552824 4.572770 44 H 2.797185 5.163290 2.684552 3.641789 2.565133 45 H 4.096345 4.613388 3.793156 2.552763 3.055517 46 H 4.260150 7.309916 6.158294 2.615800 3.063792 47 H 4.433394 8.529696 6.745952 3.862676 2.517371 48 H 3.079700 7.765098 5.621462 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304184 4.963904 4.307857 0.000000 40 H 4.757332 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732152 9.991801 7.243497 5.377660 42 H 11.087141 12.184165 13.834921 11.494830 9.443024 43 H 9.714824 11.114490 13.068573 11.478645 9.188314 44 H 5.966180 7.011657 8.965328 8.253348 6.074636 45 H 4.771192 5.428199 7.243901 6.627311 4.575078 46 H 5.814044 6.860937 8.424836 6.308790 3.967864 47 H 5.432711 7.011891 8.900539 7.515446 5.117085 48 H 6.732089 8.111673 9.907497 8.018163 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465406 5.956708 4.509634 0.000000 45 H 4.539717 7.164216 6.067572 1.773178 0.000000 46 H 3.523859 6.455234 6.092838 4.758841 4.400456 47 H 4.916994 6.925782 6.014493 4.911583 4.844834 48 H 3.563055 5.188493 4.586297 4.420281 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718375242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174316166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3279. 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 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000207 -0.000003019 -0.000001869 2 9 -0.000000529 -0.000001575 -0.000000943 3 9 0.000002116 0.000002641 0.000001304 4 8 0.000000611 0.000000803 0.000000309 5 7 -0.000002076 0.000000783 0.000000786 6 7 -0.000002149 0.000001288 0.000001416 7 7 -0.000002956 0.000002170 0.000001969 8 7 0.000000480 -0.000000943 -0.000000611 9 7 0.000000115 0.000001954 0.000001226 10 6 -0.000002710 0.000002351 0.000001850 11 6 -0.000002254 0.000001172 0.000001070 12 6 -0.000001489 -0.000000371 0.000000048 13 6 0.000000175 -0.000000212 -0.000000092 14 6 0.000000757 -0.000001329 -0.000000969 15 6 0.000002288 -0.000001115 -0.000001142 16 6 0.000000308 -0.000001579 -0.000001114 17 6 -0.000000362 -0.000002540 -0.000001588 18 6 0.000000010 -0.000001392 -0.000000852 19 6 0.000000186 0.000001342 0.000000921 20 6 0.000000021 -0.000000676 -0.000000442 21 6 -0.000000713 -0.000001047 -0.000000595 22 6 -0.000000719 -0.000000378 -0.000000105 23 6 0.000000041 0.000000698 0.000000425 24 6 0.000000803 0.000001088 0.000000476 25 6 0.000000740 0.000000407 0.000000102 26 6 0.000000522 0.000000185 0.000000033 27 6 0.000001210 0.000001259 0.000000560 28 6 0.000001441 0.000001610 0.000000749 29 6 0.000001126 0.000000862 0.000000372 30 6 0.000000481 -0.000000212 -0.000000222 31 6 0.000000141 -0.000000508 -0.000000420 32 1 -0.000003020 0.000003033 0.000002490 33 1 -0.000002282 0.000000679 0.000000901 34 1 0.000000529 0.000000449 0.000000195 35 1 0.000000358 -0.000001984 -0.000001327 36 1 -0.000000694 -0.000003155 -0.000001886 37 1 -0.000001289 -0.000001896 -0.000000974 38 1 -0.000001229 -0.000000695 -0.000000206 39 1 0.000001381 0.000001909 0.000000979 40 1 0.000001326 0.000000699 0.000000215 41 1 0.000001456 0.000001846 0.000000927 42 1 0.000001367 0.000001154 0.000000497 43 1 0.000000156 -0.000000808 -0.000000535 44 1 -0.000001830 -0.000001034 -0.000000292 45 1 -0.000001696 -0.000000610 -0.000000065 46 1 0.000002724 -0.000000430 -0.000000762 47 1 0.000002733 -0.000001921 -0.000001725 48 1 0.000002599 -0.000000951 -0.000001084 ------------------------------------------------------------------- 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 0.000000131 RMS 0.000000029 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= -5.46D-12 DEPred=-9.63D-12 R= 5.67D-01 Trust test= 5.67D-01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00299 0.00330 0.00456 0.00708 Eigenvalues --- 0.00880 0.00964 0.01513 0.01611 0.01656 Eigenvalues --- 0.01811 0.01906 0.02044 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02288 0.02306 0.02438 Eigenvalues --- 0.02495 0.02609 0.02989 0.03395 0.04691 Eigenvalues --- 0.04840 0.04897 0.05278 0.05527 0.05561 Eigenvalues --- 0.05638 0.06071 0.06459 0.06712 0.07286 Eigenvalues --- 0.07372 0.08484 0.08529 0.09369 0.12734 Eigenvalues --- 0.15082 0.15701 0.15814 0.15918 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16020 Eigenvalues --- 0.16041 0.16111 0.16167 0.16988 0.18538 Eigenvalues --- 0.19302 0.20628 0.21437 0.22009 0.22123 Eigenvalues --- 0.22661 0.22977 0.23437 0.23740 0.23978 Eigenvalues --- 0.24386 0.24734 0.24962 0.24995 0.25080 Eigenvalues --- 0.25215 0.25550 0.25841 0.26107 0.27993 Eigenvalues --- 0.28067 0.29671 0.29892 0.30316 0.30678 Eigenvalues --- 0.31910 0.33765 0.34391 0.34469 0.34593 Eigenvalues --- 0.34606 0.34847 0.34899 0.35013 0.35305 Eigenvalues --- 0.35365 0.35390 0.35417 0.35432 0.35457 Eigenvalues --- 0.35671 0.35922 0.36059 0.36772 0.37206 Eigenvalues --- 0.41007 0.41456 0.42301 0.42340 0.42911 Eigenvalues --- 0.42969 0.43806 0.45380 0.46370 0.46558 Eigenvalues --- 0.46849 0.46966 0.47208 0.47381 0.47802 Eigenvalues --- 0.48269 0.48381 0.49509 0.51766 0.52300 Eigenvalues --- 0.53179 0.54208 0.54950 0.56210 0.59473 Eigenvalues --- 0.63870 0.67597 1.25893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.02190118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44923787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 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 2.62010 -0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 -0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 -0.00000 0.00000 0.00000 0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 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3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.698139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984133 6.706141 2 9 0 -2.014573 10.796677 2.824239 3 9 0 2.463409 9.476735 0.054002 4 8 0 1.049185 8.394201 4.507038 5 7 0 1.083137 11.159729 5.095709 6 7 0 2.108407 10.875180 5.925192 7 7 0 2.701506 12.489247 4.454486 8 7 0 -0.529408 7.361507 6.476529 9 7 0 3.815039 4.264637 11.912757 10 6 0 3.051154 11.699302 5.502504 11 6 0 1.454738 12.114438 4.224616 12 6 0 -0.144499 10.404038 5.144509 13 6 0 -0.084153 9.167636 4.204678 14 6 0 -1.387672 8.321922 4.372471 15 6 0 -1.376573 7.099660 3.447253 16 6 0 -1.519660 7.874144 5.799959 17 6 0 -2.201429 7.296650 8.061838 18 6 0 -0.888155 7.035745 7.764559 19 6 0 3.016165 4.736815 11.211173 20 6 0 0.111804 6.450758 8.664155 21 6 0 -0.089843 6.417458 10.052387 22 6 0 0.857298 5.853085 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251955 5.351334 8.964668 25 6 0 1.295240 5.915013 8.134224 26 6 0 0.062675 9.644584 2.768712 27 6 0 1.203452 9.323687 2.033172 28 6 0 1.350290 9.800755 0.738572 29 6 0 0.393815 10.599935 0.128338 30 6 0 -0.749693 10.926430 0.851602 31 6 0 -0.894277 10.448268 2.144984 32 1 0 4.024244 11.735313 5.973456 33 1 0 0.793858 12.501164 3.462044 34 1 0 0.850298 7.942215 5.352175 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979501 37 1 0 -0.985699 6.851993 10.484581 38 1 0 0.697510 5.832660 11.965097 39 1 0 3.163975 4.935012 8.549192 40 1 0 1.454684 5.937281 7.061544 41 1 0 1.972482 8.706366 2.480780 42 1 0 0.542977 10.955980 -0.885298 43 1 0 -1.530232 11.547964 0.425600 44 1 0 -0.974823 11.057150 4.873912 45 1 0 -0.276665 10.078844 6.177620 46 1 0 -0.498252 6.482900 3.650943 47 1 0 -2.273619 6.494576 3.601255 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414147 3.858392 5.491487 2.827690 0.000000 6 N 5.917572 5.159558 6.045870 3.047682 1.349144 7 N 7.604052 5.269146 5.338180 4.416144 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351259 9 N 9.344871 12.619552 13.023936 8.918963 10.073615 10 C 7.198122 5.800813 5.913664 3.990304 2.080796 11 C 6.559101 3.966570 5.036756 3.752919 1.344753 12 C 4.052493 3.005827 5.794337 2.422952 1.442408 13 C 4.016690 2.878526 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900304 2.441639 3.831594 15 C 3.744795 3.803042 5.648902 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250363 17 C 1.714952 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310324 8.754661 4.026180 5.293014 19 C 8.184145 11.505256 12.134860 7.886121 9.076857 20 C 3.979980 7.583739 9.424505 4.683724 5.987629 21 C 4.700483 8.667657 10.763176 5.996315 6.959431 22 C 6.075093 9.888160 11.540056 6.874735 7.861845 23 C 6.759627 10.151788 11.112557 6.676679 7.915328 24 C 6.290319 9.249859 9.821589 5.529571 7.076188 25 C 4.973019 7.936085 8.907327 4.400386 6.065032 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423554 3.626454 2.351176 2.647217 3.572766 28 C 7.602478 4.082177 1.346350 4.033658 4.571960 29 C 7.848388 3.620348 2.355913 4.946492 5.046118 30 C 6.926491 2.346925 3.614112 4.796912 4.628838 31 C 5.593850 1.355670 4.073099 3.684500 3.622585 32 H 7.992787 6.875021 6.525129 4.707907 3.122795 33 H 6.729546 3.346544 4.852764 4.245509 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236107 35 H 2.858916 2.265075 6.244358 3.361191 4.105573 36 H 2.451072 7.214322 10.600179 6.001776 6.792884 37 H 4.426913 8.677555 11.295247 6.500014 7.202543 38 H 6.776695 10.749518 12.580614 7.893529 8.701428 39 H 7.115674 9.692861 9.658482 5.725148 7.416437 40 H 4.911196 7.321491 7.915232 3.567405 5.592541 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887209 4.508559 2.599714 5.991348 6.008805 43 H 7.368380 2.559783 4.514116 5.766954 5.365663 44 H 4.108958 2.313026 6.127861 3.364892 2.072417 45 H 3.472619 3.844577 6.735668 2.717856 2.046437 46 H 4.221856 4.646649 5.538273 2.603945 5.144013 47 H 3.518547 4.379376 6.626892 3.933198 5.938422 48 H 4.646043 3.475289 4.927544 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428085 6.389145 0.000000 9 N 9.080903 11.158403 7.616915 0.000000 10 C 1.321595 1.358164 5.708381 9.846274 0.000000 11 C 2.203407 1.322025 5.621237 11.238234 2.086595 12 C 2.430438 3.594993 3.343565 9.958884 3.466709 13 C 3.268516 4.342280 2.936266 9.932652 4.233656 14 C 4.599199 5.839066 2.466996 10.019265 5.690944 15 C 5.704368 6.833219 3.156384 10.327387 6.707125 16 C 4.710071 6.397477 1.304278 8.879969 5.967634 17 C 5.995484 8.000927 2.305009 7.760191 7.315953 18 C 5.206142 7.320036 1.376169 6.856137 6.510285 19 C 8.151389 10.288442 6.471241 1.163345 9.003686 20 C 5.573495 7.803282 2.454857 5.389480 6.795809 21 C 6.460443 8.717497 3.724407 4.831534 7.646252 22 C 7.173285 9.427698 4.867729 3.509034 8.248519 23 C 7.104952 9.308390 5.075075 2.592286 8.078900 24 C 6.306496 8.455391 4.238822 3.509326 7.274751 25 C 5.490384 7.664112 2.858258 4.832229 6.592965 26 C 3.957620 4.230528 4.394418 11.253338 4.541640 27 C 4.286478 4.257663 5.157167 11.402657 4.592801 28 C 5.350715 4.781399 6.512092 12.711648 5.403005 29 C 6.051371 5.254568 7.186048 13.809898 6.095221 30 C 5.823460 5.228187 6.663108 13.695452 6.055961 31 C 4.846477 4.735931 5.331370 12.482962 5.329583 32 H 2.100616 2.150656 6.333956 9.546207 1.081664 33 H 3.230938 2.150396 6.103623 12.181233 3.146720 34 H 3.242448 4.990823 1.872160 8.084274 4.356842 35 H 5.084437 6.085368 3.317765 10.924915 6.119029 36 H 6.859376 8.892609 3.348997 7.722076 8.169199 37 H 6.822577 9.040806 4.065992 5.637480 8.038264 38 H 7.993628 10.234032 5.828128 3.490047 9.040035 39 H 6.579148 8.605054 4.881074 3.490968 7.419613 40 H 5.108962 7.160975 2.511431 5.648299 6.179013 41 H 4.072616 4.328646 4.902459 10.587075 4.387712 42 H 6.988553 5.960155 8.262369 14.807791 6.902717 43 H 6.628563 5.918237 7.425753 14.614156 6.840099 44 H 3.262608 3.967645 4.052721 10.891572 4.125043 45 H 2.527141 4.201039 2.745386 9.134486 3.762452 46 H 5.590975 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029052 6.810067 4.157568 11.271058 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162606 4.732614 4.781332 3.914692 4.691864 18 C 6.619174 4.331637 4.226598 3.661970 4.345315 19 C 10.280047 8.883222 8.850713 8.889016 9.228089 20 C 7.320536 5.299246 5.225586 4.916119 5.463734 21 C 8.294832 6.323217 6.462137 6.129664 6.763791 22 C 9.166006 7.399227 7.522833 7.323897 7.872012 23 C 9.168649 7.597675 7.555121 7.514636 7.902948 24 C 8.297182 6.772476 6.532922 6.569593 6.831158 25 C 7.330986 5.582346 5.284280 5.209799 5.523555 26 C 3.187111 2.502819 1.520209 2.534755 3.001414 27 C 3.557227 3.558729 2.529371 3.631773 3.688150 28 C 4.185276 4.691548 3.804255 4.784204 4.697728 29 C 4.494304 5.048775 4.347008 5.135728 5.138229 30 C 4.200965 4.366716 3.844401 4.425720 4.666322 31 C 3.552304 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157564 6.595697 7.552470 33 H 1.080664 2.847655 3.526303 4.801459 5.821274 34 H 4.363965 2.663329 1.921355 2.472349 3.049193 35 H 4.863310 2.745129 2.170150 1.093048 2.158217 36 H 8.080993 5.685921 5.840157 4.953272 5.697676 37 H 8.534415 6.468463 6.753679 6.299219 7.052525 38 H 9.997458 8.253901 8.482757 8.257867 8.857808 39 H 8.553807 7.242107 6.880424 7.045114 7.164638 40 H 6.797458 5.117062 4.578744 4.582206 4.736057 41 H 3.863157 3.802520 2.722929 3.875168 3.838195 42 H 5.318323 6.093919 5.431328 6.189492 6.109573 43 H 4.864510 5.049448 4.694522 5.099555 5.379722 44 H 2.728042 1.090511 2.193497 2.811291 4.225930 45 H 3.309929 1.091117 2.181710 2.753120 4.188106 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760433 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202179 6.705160 27 C 4.868799 7.214355 6.516003 10.419263 7.308580 28 C 6.129117 8.515602 7.875303 11.751340 8.693169 29 C 6.577128 8.977049 8.524011 12.809454 9.495017 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513985 6.830118 6.574570 11.406491 7.713097 32 H 6.758224 7.926038 7.030338 8.799368 7.104475 33 H 5.676929 7.564180 7.156228 11.192531 8.008405 34 H 2.412850 4.131836 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746890 2.727967 4.584412 2.163205 38 H 6.862391 5.077651 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026865 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647091 6.839883 42 H 7.644924 10.048568 9.603979 13.824590 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359455 5.080236 4.953286 9.799770 6.063459 45 H 2.558977 3.872415 3.486079 8.044667 4.415514 46 H 2.756285 4.797812 4.168872 8.518041 5.050296 47 H 2.702955 4.532697 4.421027 9.433048 5.596884 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968031 8.999717 8.949290 7.849510 6.649634 27 C 8.627085 9.520712 9.268770 8.057580 6.989301 28 C 10.013382 10.905021 10.627662 9.395690 8.354501 29 C 10.780250 11.773024 11.622378 10.444195 9.319617 30 C 10.267457 11.363587 11.376931 10.291425 9.073734 31 C 8.911878 10.034652 10.110802 9.076652 7.824026 32 H 7.864030 8.295924 8.019438 7.269356 6.781761 33 H 9.012492 9.970226 10.029838 9.139200 8.090614 34 H 5.029984 5.920668 5.768063 4.661267 3.470924 35 H 6.797940 8.064090 8.383668 7.524510 6.151332 36 H 2.940040 4.261529 5.278850 5.290401 4.290514 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174443 8.951742 8.568084 7.305829 6.341272 42 H 11.858820 12.839135 12.658991 11.460999 10.359973 43 H 11.003265 12.152273 12.248430 11.207981 9.956722 44 H 7.009032 8.164343 8.484998 7.726753 6.498030 45 H 5.334273 6.431828 6.740006 6.042426 4.861756 46 H 6.414793 7.393732 7.255764 6.089315 4.861987 47 H 6.811162 7.960484 8.092407 7.110135 5.798315 48 H 7.818126 8.910501 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412823 6.188420 6.973844 7.048273 33 H 3.029090 3.507962 3.875451 3.858536 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101934 36 H 7.271823 8.290021 9.587001 10.019007 9.199507 37 H 8.272381 9.073477 10.446853 11.099635 10.461885 38 H 9.975333 10.539752 11.925047 12.764325 12.310591 39 H 8.075399 8.097076 9.379269 10.520262 10.510318 40 H 5.840393 6.067568 7.410620 8.422299 8.265244 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907720 4.960109 4.030726 45 H 3.453170 4.465138 5.683973 6.108591 5.413744 46 H 3.330047 3.685519 4.786144 5.491312 5.257803 47 H 4.009232 4.748976 5.679655 6.002526 5.433624 48 H 2.665100 3.207612 3.966969 4.283601 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364395 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428309 4.984728 4.935564 0.000000 35 H 2.822147 7.099983 4.714193 3.478507 0.000000 36 H 7.829288 8.731066 8.488427 5.171716 5.219332 37 H 9.082425 8.324458 9.186729 5.558872 6.815404 38 H 10.966870 9.044790 10.806485 6.942931 8.936760 39 H 9.374395 7.322470 9.420359 4.961580 8.060692 40 H 7.073838 6.434574 7.515161 2.703143 5.604242 41 H 3.371245 5.057967 4.092985 3.176182 4.531400 42 H 3.392061 7.731047 4.620597 6.934213 6.071462 43 H 2.137768 7.852771 3.940809 6.552824 4.572770 44 H 2.797190 5.163290 2.684544 3.641788 2.565129 45 H 4.096348 4.613392 3.793152 2.552761 3.055525 46 H 4.260152 7.309916 6.158306 2.615794 3.063792 47 H 4.433395 8.529697 6.745953 3.862673 2.517371 48 H 3.079701 7.765088 5.621467 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726976 2.462551 0.000000 39 H 6.304182 4.963904 4.307857 0.000000 40 H 4.757329 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732146 9.991796 7.243506 5.377670 42 H 11.087140 12.184159 13.834917 11.494837 9.443032 43 H 9.714822 11.114485 13.068570 11.478652 9.188321 44 H 5.966163 7.011639 8.965316 8.253357 6.074643 45 H 4.771188 5.428187 7.243893 6.627319 4.575088 46 H 5.814046 6.860936 8.424833 6.308779 3.967853 47 H 5.432717 7.011895 8.900539 7.515434 5.117072 48 H 6.732092 8.111673 9.907495 8.018154 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956715 4.509641 0.000000 45 H 4.539712 7.164216 6.067576 1.773178 0.000000 46 H 3.523862 6.455238 6.092840 4.758838 4.400456 47 H 4.916996 6.925785 6.014494 4.911579 4.844838 48 H 3.563056 5.188496 4.586299 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716509717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172450493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2769 367. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000003001 -0.000001882 2 9 -0.000000479 -0.000001587 -0.000000889 3 9 0.000002121 0.000002634 0.000001294 4 8 0.000000657 0.000000693 0.000000459 5 7 -0.000001978 0.000000662 0.000000802 6 7 -0.000002336 0.000001540 0.000001319 7 7 -0.000002749 0.000002161 0.000001800 8 7 0.000000410 -0.000000844 -0.000000660 9 7 0.000000107 0.000001967 0.000001207 10 6 -0.000002726 0.000002241 0.000002030 11 6 -0.000002465 0.000001117 0.000001220 12 6 -0.000001377 -0.000000340 0.000000006 13 6 0.000000041 -0.000000150 -0.000000150 14 6 0.000000787 -0.000001245 -0.000000983 15 6 0.000002282 -0.000001178 -0.000001167 16 6 0.000000447 -0.000001682 -0.000001080 17 6 -0.000000335 -0.000002577 -0.000001549 18 6 0.000000035 -0.000001402 -0.000000909 19 6 0.000000194 0.000001327 0.000000965 20 6 0.000000017 -0.000000679 -0.000000480 21 6 -0.000000686 -0.000001099 -0.000000554 22 6 -0.000000783 -0.000000341 -0.000000103 23 6 0.000000068 0.000000701 0.000000359 24 6 0.000000801 0.000001091 0.000000478 25 6 0.000000739 0.000000441 0.000000136 26 6 0.000000491 0.000000178 0.000000004 27 6 0.000001139 0.000001270 0.000000631 28 6 0.000001484 0.000001590 0.000000730 29 6 0.000001129 0.000000874 0.000000343 30 6 0.000000425 -0.000000205 -0.000000198 31 6 0.000000189 -0.000000556 -0.000000345 32 1 -0.000002978 0.000003059 0.000002504 33 1 -0.000002287 0.000000712 0.000000850 34 1 0.000000557 0.000000492 0.000000159 35 1 0.000000358 -0.000001966 -0.000001321 36 1 -0.000000725 -0.000003140 -0.000001888 37 1 -0.000001293 -0.000001912 -0.000000960 38 1 -0.000001230 -0.000000707 -0.000000208 39 1 0.000001390 0.000001923 0.000000978 40 1 0.000001342 0.000000694 0.000000221 41 1 0.000001456 0.000001855 0.000000902 42 1 0.000001370 0.000001160 0.000000480 43 1 0.000000161 -0.000000800 -0.000000546 44 1 -0.000001837 -0.000001004 -0.000000315 45 1 -0.000001705 -0.000000665 -0.000000128 46 1 0.000002701 -0.000000422 -0.000000765 47 1 0.000002725 -0.000001924 -0.000001721 48 1 0.000002594 -0.000000955 -0.000001075 ------------------------------------------------------------------- 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 0.000000123 RMS 0.000000027 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= -1.23D-11 DEPred=-3.70D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00289 0.00323 0.00451 0.00744 Eigenvalues --- 0.00870 0.00963 0.01510 0.01606 0.01658 Eigenvalues --- 0.01811 0.01906 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02289 0.02306 0.02443 Eigenvalues --- 0.02493 0.02599 0.02988 0.03399 0.04689 Eigenvalues --- 0.04839 0.04892 0.05284 0.05530 0.05575 Eigenvalues --- 0.05638 0.06075 0.06463 0.06739 0.07306 Eigenvalues --- 0.07376 0.08477 0.08507 0.09374 0.12776 Eigenvalues --- 0.15304 0.15752 0.15819 0.15934 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16020 Eigenvalues --- 0.16044 0.16110 0.16182 0.17094 0.18568 Eigenvalues --- 0.19444 0.20697 0.21431 0.22017 0.22170 Eigenvalues --- 0.22686 0.22973 0.23440 0.23741 0.23975 Eigenvalues --- 0.24388 0.24735 0.24961 0.24991 0.25074 Eigenvalues --- 0.25227 0.25576 0.25833 0.26116 0.28021 Eigenvalues --- 0.28061 0.29637 0.29859 0.30295 0.30705 Eigenvalues --- 0.31971 0.33745 0.34398 0.34473 0.34602 Eigenvalues --- 0.34622 0.34848 0.34918 0.35006 0.35304 Eigenvalues --- 0.35365 0.35391 0.35419 0.35431 0.35459 Eigenvalues --- 0.35671 0.35922 0.36064 0.36763 0.37229 Eigenvalues --- 0.41196 0.41461 0.42290 0.42372 0.42872 Eigenvalues --- 0.43084 0.43801 0.45381 0.46331 0.46578 Eigenvalues --- 0.46872 0.47018 0.47233 0.47402 0.47805 Eigenvalues --- 0.48247 0.48426 0.49499 0.51860 0.52339 Eigenvalues --- 0.53234 0.54227 0.54916 0.56165 0.59595 Eigenvalues --- 0.64071 0.67676 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.28763860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24187658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.413368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995481 7.984122 6.706136 2 9 0 -2.014574 10.796686 2.824242 3 9 0 2.463392 9.476723 0.053989 4 8 0 1.049182 8.394204 4.507035 5 7 0 1.083144 11.159721 5.095716 6 7 0 2.108397 10.875173 5.925221 7 7 0 2.701537 12.489213 4.454503 8 7 0 -0.529408 7.361514 6.476528 9 7 0 3.815049 4.264661 11.912759 10 6 0 3.051159 11.699280 5.502539 11 6 0 1.454770 12.114415 4.224617 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387675 8.321927 4.372470 15 6 0 -1.376581 7.099665 3.447250 16 6 0 -1.519661 7.874146 5.799958 17 6 0 -2.201432 7.296639 8.061833 18 6 0 -0.888155 7.035744 7.764556 19 6 0 3.016174 4.736834 11.211174 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089852 6.417443 10.052383 22 6 0 0.857291 5.853075 10.892010 23 6 0 2.034611 5.316332 10.349438 24 6 0 2.251971 5.351367 8.964670 25 6 0 1.295253 5.915041 8.134225 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323683 2.033164 28 6 0 1.350277 9.800749 0.738563 29 6 0 0.393803 10.599932 0.128332 30 6 0 -0.749701 10.926433 0.851600 31 6 0 -0.894281 10.448272 2.144983 32 1 0 4.024241 11.735287 5.973508 33 1 0 0.793907 12.501136 3.462028 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242561 8.956611 4.125287 36 1 0 -2.739563 7.104293 8.979493 37 1 0 -0.985718 6.851958 10.484576 38 1 0 0.697495 5.832636 11.965092 39 1 0 3.164001 4.935064 8.549196 40 1 0 1.454706 5.937322 7.061546 41 1 0 1.972472 8.706359 2.480770 42 1 0 0.542963 10.955976 -0.885306 43 1 0 -1.530239 11.547969 0.425600 44 1 0 -0.974816 11.057160 4.873905 45 1 0 -0.276674 10.078846 6.177615 46 1 0 -0.498260 6.482904 3.650936 47 1 0 -2.273627 6.494582 3.601254 48 1 0 -1.346450 7.412669 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414153 3.858400 5.491500 2.827682 0.000000 6 N 5.917564 5.159567 6.045912 3.047687 1.349144 7 N 7.604059 5.269166 5.338195 4.416123 2.190411 8 N 2.553796 5.229275 7.394590 2.727141 4.351246 9 N 9.344872 12.619549 13.023939 8.918963 10.073591 10 C 7.198118 5.800829 5.913706 3.990297 2.080796 11 C 6.559115 3.966587 5.036752 3.752897 1.344753 12 C 4.052504 3.005824 5.794340 2.422951 1.442408 13 C 4.016694 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900301 2.441640 3.831593 15 C 3.744788 3.803043 5.648895 2.946743 5.025110 16 C 1.735309 4.200127 7.172804 2.922510 4.250359 17 C 1.714952 6.302190 9.520447 4.940418 5.874495 18 C 2.541750 6.310325 8.754660 4.026180 5.293005 19 C 8.184145 11.505254 12.134863 7.886120 9.076833 20 C 3.979980 7.583739 9.424506 4.683723 5.987614 21 C 4.700482 8.667661 10.763184 5.996321 6.959430 22 C 6.075092 9.888163 11.540064 6.874741 7.861839 23 C 6.759628 10.151786 11.112559 6.676679 7.915306 24 C 6.290320 9.249852 9.821583 5.529563 7.076152 25 C 4.973021 7.936079 8.907320 4.400376 6.064998 26 C 5.254784 2.375997 3.627857 2.357635 2.958373 27 C 6.423554 3.626454 2.351176 2.647218 3.572776 28 C 7.602478 4.082177 1.346350 4.033659 4.571974 29 C 7.848389 3.620348 2.355913 4.946493 5.046133 30 C 6.926494 2.346925 3.614112 4.796913 4.628852 31 C 5.593853 1.355670 4.073099 3.684500 3.622595 32 H 7.992777 6.875038 6.525186 4.707904 3.122795 33 H 6.729570 3.346564 4.852729 4.245480 2.133539 34 H 4.077373 4.769265 5.746958 0.978828 3.236093 35 H 2.858917 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214326 10.600179 6.001778 6.792887 37 H 4.426912 8.677565 11.295259 6.500026 7.202556 38 H 6.776694 10.749524 12.580625 7.893538 8.701430 39 H 7.115675 9.692850 9.658470 5.725135 7.416390 40 H 4.911198 7.321480 7.915217 3.567386 5.592494 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887209 4.508560 2.599714 5.991349 6.008821 43 H 7.368383 2.559783 4.514116 5.766954 5.365677 44 H 4.108980 2.313021 6.127858 3.364892 2.072418 45 H 3.472623 3.844568 6.735674 2.717858 2.046436 46 H 4.221849 4.646649 5.538264 2.603948 5.144010 47 H 3.518536 4.379378 6.626885 3.933199 5.938421 48 H 4.646036 3.475290 4.927537 3.337751 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428064 6.389123 0.000000 9 N 9.080867 11.158349 7.616916 0.000000 10 C 1.321595 1.358164 5.708356 9.846218 0.000000 11 C 2.203407 1.322025 5.621222 11.238197 2.086596 12 C 2.430437 3.594993 3.343562 9.958879 3.466708 13 C 3.268523 4.342276 2.936265 9.932651 4.233658 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704373 6.833216 3.156389 10.327396 6.707127 16 C 4.710059 6.397469 1.304278 8.879969 5.967622 17 C 5.995468 8.000923 2.305009 7.760192 7.315938 18 C 5.206120 7.320018 1.376169 6.856138 6.510260 19 C 8.151353 10.288390 6.471241 1.163345 9.003632 20 C 5.573467 7.803252 2.454857 5.389481 6.795774 21 C 6.460427 8.717483 3.724409 4.831534 7.646230 22 C 7.173264 9.427675 4.867730 3.509034 8.248488 23 C 7.104917 9.308344 5.075075 2.592286 8.078850 24 C 6.306448 8.455327 4.238822 3.509326 7.274685 25 C 5.490338 7.664055 2.858257 4.832229 6.592905 26 C 3.957641 4.230536 4.394417 11.253338 4.541660 27 C 4.286511 4.257670 5.157166 11.402658 4.592830 28 C 5.350753 4.781417 6.512091 12.711649 5.403044 29 C 6.051406 5.254596 7.186046 13.809899 6.095261 30 C 5.823486 5.228216 6.663107 13.695452 6.055995 31 C 4.846496 4.735952 5.331369 12.482960 5.329607 32 H 2.100616 2.150657 6.333928 9.546137 1.081664 33 H 3.230938 2.150396 6.103613 12.181202 3.146720 34 H 3.242439 4.990797 1.872158 8.084274 4.356823 35 H 5.084435 6.085374 3.317765 10.924915 6.119031 36 H 6.859361 8.892608 3.348997 7.722078 8.169185 37 H 6.822574 9.040812 4.065995 5.637479 8.038258 38 H 7.993614 10.234020 5.828130 3.490046 9.040013 39 H 6.579091 8.604972 4.881073 3.490969 7.419533 40 H 5.108905 7.160903 2.511429 5.648299 6.178942 41 H 4.072649 4.328642 4.902458 10.587077 4.387736 42 H 6.988590 5.960186 8.262368 14.807792 6.902761 43 H 6.628587 5.918271 7.425753 14.614154 6.840133 44 H 3.262604 3.967650 4.052726 10.891571 4.125043 45 H 2.527133 4.201039 2.745381 9.134485 3.762447 46 H 5.590980 6.852749 2.959205 9.580342 6.575514 47 H 6.617593 7.836829 3.472905 10.541615 7.684862 48 H 6.029064 6.810069 4.157572 11.271067 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505739 1.501882 2.481033 17 C 7.162612 4.732622 4.781335 3.914692 4.691860 18 C 6.619166 4.331640 4.226599 3.661971 4.345316 19 C 10.280013 8.883217 8.850712 8.889018 9.228097 20 C 7.320518 5.299247 5.225587 4.916120 5.463738 21 C 8.294830 6.323228 6.462144 6.129667 6.763792 22 C 9.165996 7.399235 7.522839 7.323899 7.872014 23 C 9.168619 7.597672 7.555121 7.514638 7.902955 24 C 8.297135 6.772462 6.532915 6.569593 6.831168 25 C 7.330943 5.582332 5.284272 5.209799 5.523565 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558732 2.529371 3.631771 3.688145 28 C 4.185276 4.691551 3.804255 4.784201 4.697723 29 C 4.494314 5.048776 4.347008 5.135726 5.138224 30 C 4.200981 4.366716 3.844401 4.425719 4.666319 31 C 3.552316 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526290 4.801458 5.821265 34 H 4.363941 2.663326 1.921355 2.472349 3.049198 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081003 5.685932 5.840160 4.953271 5.697671 37 H 8.534431 6.468484 6.753691 6.299223 7.052523 38 H 9.997458 8.253914 8.482765 8.257870 8.857809 39 H 8.553744 7.242085 6.880412 7.045114 7.164651 40 H 6.797399 5.117038 4.578729 4.582205 4.736070 41 H 3.863141 3.802523 2.722930 3.875165 3.838190 42 H 5.318334 6.093920 5.431328 6.189490 6.109568 43 H 4.864532 5.049448 4.694522 5.099555 5.379720 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181710 2.753114 4.188103 46 H 5.988101 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202178 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577126 8.977050 8.524011 12.809455 9.495017 30 C 5.864771 8.201853 7.933825 12.641745 9.044877 31 C 4.513986 6.830121 6.574571 11.406490 7.713097 32 H 6.758209 7.926015 7.030305 8.799301 7.104430 33 H 5.676932 7.564195 7.156227 11.192503 8.008394 34 H 2.412849 4.131837 3.108617 7.020927 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048569 9.603979 13.824591 10.567639 43 H 6.510055 8.765635 8.639023 13.542158 9.826066 44 H 3.359466 5.080255 4.953298 9.799770 6.063466 45 H 2.558974 3.872421 3.486081 8.044666 4.415515 46 H 2.756285 4.797809 4.168874 8.518051 5.050301 47 H 2.702953 4.532689 4.421026 9.433056 5.596887 48 H 3.435156 5.726853 5.396926 10.189367 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999722 8.949290 7.849504 6.649627 27 C 8.627092 9.520719 9.268771 8.057573 6.989294 28 C 10.013390 10.905028 10.627663 9.395684 8.354494 29 C 10.780256 11.773029 11.622378 10.444189 9.319611 30 C 10.267464 11.363592 11.376931 10.291419 9.073727 31 C 8.911884 10.034656 10.110801 9.076645 7.824020 32 H 7.863997 8.295882 8.019375 7.269280 6.781692 33 H 9.012499 9.970223 10.029814 9.139158 8.090576 34 H 5.029990 5.920673 5.768062 4.661260 3.470916 35 H 6.797941 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290405 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084694 41 H 8.174450 8.951749 8.568085 7.305823 6.341265 42 H 11.858827 12.839141 12.658991 11.460993 10.359967 43 H 11.003271 12.152278 12.248429 11.207975 9.956716 44 H 7.009049 8.164355 8.484999 7.726745 6.498023 45 H 5.334286 6.431837 6.740006 6.042415 4.861744 46 H 6.414795 7.393737 7.255773 6.089328 4.861999 47 H 6.811159 7.960483 8.092414 7.110149 5.798328 48 H 7.818128 8.910505 8.888993 7.764528 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507797 5.412860 6.188470 6.973893 7.048313 33 H 3.029073 3.507931 3.875422 3.858522 3.417127 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271825 8.290023 9.587002 10.019008 9.199509 37 H 8.272393 9.073489 10.446866 11.099647 10.461896 38 H 9.975342 10.539763 11.925058 12.764334 12.310600 39 H 8.075387 8.097064 9.379257 10.520250 10.510307 40 H 5.840379 6.067553 7.410606 8.422286 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739269 3.977381 4.907716 4.960105 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966963 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364423 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984711 4.935539 0.000000 35 H 2.822148 7.099984 4.714203 3.478506 0.000000 36 H 7.829291 8.731042 8.488448 5.171717 5.219331 37 H 9.082436 8.324442 9.186754 5.558882 6.815407 38 H 10.966878 9.044757 10.806493 6.942938 8.936761 39 H 9.374383 7.322378 9.420301 4.961570 8.060690 40 H 7.073826 6.434496 7.515107 2.703125 5.604240 41 H 3.371245 5.058001 4.092947 3.176184 4.531398 42 H 3.392061 7.731102 4.620585 6.934213 6.071461 43 H 2.137768 7.852809 3.940822 6.552823 4.572770 44 H 2.797186 5.163289 2.684557 3.641789 2.565135 45 H 4.096345 4.613386 3.793158 2.552760 3.055516 46 H 4.260150 7.309917 6.158287 2.615801 3.063792 47 H 4.433394 8.529696 6.745950 3.862676 2.517371 48 H 3.079700 7.765102 5.621457 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732159 9.991808 7.243493 5.377653 42 H 11.087141 12.184171 13.834927 11.494826 9.443019 43 H 9.714825 11.114496 13.068578 11.478641 9.188310 44 H 5.966184 7.011667 8.965334 8.253340 6.074627 45 H 4.771196 5.428210 7.243908 6.627302 4.575066 46 H 5.814042 6.860936 8.424836 6.308796 3.967870 47 H 5.432707 7.011886 8.900535 7.515452 5.117092 48 H 6.732086 8.111672 9.907498 8.018166 5.634703 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956710 4.509635 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523856 6.455231 6.092837 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911585 4.844833 48 H 3.563052 5.188490 4.586297 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717133467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173074493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000194 -0.000003045 -0.000001865 2 9 -0.000000483 -0.000001598 -0.000000974 3 9 0.000002173 0.000002636 0.000001263 4 8 0.000000627 0.000000802 0.000000197 5 7 -0.000002206 0.000000876 0.000000773 6 7 -0.000002013 0.000001296 0.000001337 7 7 -0.000002921 0.000002165 0.000001947 8 7 0.000000369 -0.000000903 -0.000000661 9 7 0.000000079 0.000001975 0.000001189 10 6 -0.000002711 0.000002322 0.000001961 11 6 -0.000002283 0.000001100 0.000001130 12 6 -0.000001500 -0.000000478 0.000000009 13 6 0.000000222 -0.000000106 -0.000000146 14 6 0.000000735 -0.000001346 -0.000000922 15 6 0.000002312 -0.000001046 -0.000001068 16 6 0.000000344 -0.000001637 -0.000001145 17 6 -0.000000427 -0.000002499 -0.000001619 18 6 0.000000035 -0.000001411 -0.000000820 19 6 0.000000172 0.000001357 0.000000904 20 6 0.000000038 -0.000000685 -0.000000374 21 6 -0.000000713 -0.000001027 -0.000000650 22 6 -0.000000553 -0.000000450 -0.000000155 23 6 -0.000000037 0.000000731 0.000000458 24 6 0.000000780 0.000001084 0.000000547 25 6 0.000000760 0.000000373 0.000000123 26 6 0.000000502 0.000000191 0.000000080 27 6 0.000001269 0.000001251 0.000000530 28 6 0.000001337 0.000001608 0.000000861 29 6 0.000001157 0.000000878 0.000000321 30 6 0.000000522 -0.000000224 -0.000000239 31 6 0.000000048 -0.000000483 -0.000000345 32 1 -0.000003015 0.000003057 0.000002474 33 1 -0.000002293 0.000000697 0.000000889 34 1 0.000000577 0.000000362 0.000000297 35 1 0.000000338 -0.000001977 -0.000001335 36 1 -0.000000654 -0.000003163 -0.000001868 37 1 -0.000001302 -0.000001878 -0.000000972 38 1 -0.000001228 -0.000000690 -0.000000219 39 1 0.000001366 0.000001908 0.000000989 40 1 0.000001317 0.000000705 0.000000188 41 1 0.000001453 0.000001845 0.000000925 42 1 0.000001359 0.000001153 0.000000511 43 1 0.000000145 -0.000000808 -0.000000537 44 1 -0.000001836 -0.000001015 -0.000000356 45 1 -0.000001708 -0.000000573 -0.000000031 46 1 0.000002717 -0.000000434 -0.000000769 47 1 0.000002722 -0.000001945 -0.000001735 48 1 0.000002601 -0.000000953 -0.000001095 ------------------------------------------------------------------- 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 0.000000200 RMS 0.000000039 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 94 DE= 3.64D-12 DEPred=-6.41D-12 R=-5.67D-01 Trust test=-5.67D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00244 0.00301 0.00333 0.00463 0.00697 Eigenvalues --- 0.00878 0.00966 0.01511 0.01612 0.01657 Eigenvalues --- 0.01811 0.01907 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 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02307 0.02438 Eigenvalues --- 0.02494 0.02615 0.02999 0.03400 0.04691 Eigenvalues --- 0.04843 0.04902 0.05281 0.05525 0.05567 Eigenvalues --- 0.05638 0.06067 0.06473 0.06725 0.07277 Eigenvalues --- 0.07368 0.08491 0.08504 0.09373 0.12758 Eigenvalues --- 0.15169 0.15707 0.15817 0.15918 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16020 Eigenvalues --- 0.16040 0.16112 0.16167 0.17037 0.18550 Eigenvalues --- 0.19333 0.20691 0.21400 0.22012 0.22148 Eigenvalues --- 0.22681 0.22970 0.23435 0.23740 0.23980 Eigenvalues --- 0.24375 0.24734 0.24961 0.24990 0.25075 Eigenvalues --- 0.25220 0.25560 0.25836 0.26114 0.28028 Eigenvalues --- 0.28037 0.29677 0.29888 0.30296 0.30689 Eigenvalues --- 0.31920 0.33754 0.34392 0.34472 0.34594 Eigenvalues --- 0.34612 0.34845 0.34905 0.35006 0.35304 Eigenvalues --- 0.35365 0.35390 0.35420 0.35432 0.35457 Eigenvalues --- 0.35671 0.35922 0.36063 0.36757 0.37210 Eigenvalues --- 0.41093 0.41449 0.42297 0.42312 0.42913 Eigenvalues --- 0.43048 0.43798 0.45380 0.46348 0.46572 Eigenvalues --- 0.46858 0.46979 0.47227 0.47381 0.47801 Eigenvalues --- 0.48235 0.48383 0.49516 0.51766 0.52294 Eigenvalues --- 0.53209 0.54233 0.54923 0.56140 0.59504 Eigenvalues --- 0.63898 0.67610 1.25924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.57548228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43845678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 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0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.883449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984132 6.706140 2 9 0 -2.014574 10.796675 2.824238 3 9 0 2.463411 9.476738 0.054004 4 8 0 1.049185 8.394201 4.507038 5 7 0 1.083136 11.159728 5.095710 6 7 0 2.108405 10.875179 5.925194 7 7 0 2.701505 12.489246 4.454489 8 7 0 -0.529408 7.361507 6.476528 9 7 0 3.815040 4.264638 11.912756 10 6 0 3.051152 11.699302 5.502508 11 6 0 1.454738 12.114438 4.224617 12 6 0 -0.144501 10.404037 5.144509 13 6 0 -0.084154 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376572 7.099659 3.447253 16 6 0 -1.519660 7.874143 5.799959 17 6 0 -2.201429 7.296650 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016166 4.736816 11.211172 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089840 6.417464 10.052387 22 6 0 0.857301 5.853092 10.892013 23 6 0 2.034605 5.316319 10.349437 24 6 0 2.251953 5.351329 8.964667 25 6 0 1.295237 5.915008 8.134223 26 6 0 0.062675 9.644584 2.768712 27 6 0 1.203452 9.323688 2.033172 28 6 0 1.350291 9.800757 0.738573 29 6 0 0.393816 10.599936 0.128339 30 6 0 -0.749693 10.926430 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024241 11.735313 5.973461 33 1 0 0.793859 12.501163 3.462045 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242559 8.956603 4.125284 36 1 0 -2.739557 7.104309 8.979501 37 1 0 -0.985693 6.852004 10.484581 38 1 0 0.697516 5.832672 11.965097 39 1 0 3.163970 4.935002 8.549190 40 1 0 1.454679 5.937271 7.061542 41 1 0 1.972483 8.706367 2.480781 42 1 0 0.542978 10.955982 -0.885298 43 1 0 -1.530232 11.547964 0.425600 44 1 0 -0.974824 11.057149 4.873911 45 1 0 -0.276668 10.078843 6.177619 46 1 0 -0.498251 6.482899 3.650942 47 1 0 -2.273618 6.494575 3.601253 48 1 0 -1.346438 7.412662 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414145 3.858393 5.491486 2.827690 0.000000 6 N 5.917570 5.159559 6.045870 3.047682 1.349144 7 N 7.604050 5.269148 5.338180 4.416144 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351258 9 N 9.344871 12.619551 13.023935 8.918963 10.073613 10 C 7.198120 5.800814 5.913665 3.990304 2.080796 11 C 6.559099 3.966571 5.036755 3.752919 1.344753 12 C 4.052492 3.005827 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648903 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250363 17 C 1.714952 6.302185 9.520448 4.940416 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293012 19 C 8.184144 11.505256 12.134859 7.886120 9.076855 20 C 3.979980 7.583739 9.424505 4.683723 5.987627 21 C 4.700483 8.667654 10.763174 5.996312 6.959424 22 C 6.075093 9.888158 11.540054 6.874733 7.861839 23 C 6.759627 10.151787 11.112557 6.676678 7.915326 24 C 6.290319 9.249860 9.821590 5.529572 7.076190 25 C 4.973019 7.936087 8.907328 4.400387 6.065034 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423554 3.626454 2.351176 2.647217 3.572766 28 C 7.602478 4.082177 1.346350 4.033658 4.571960 29 C 7.848388 3.620348 2.355913 4.946492 5.046118 30 C 6.926491 2.346925 3.614112 4.796912 4.628838 31 C 5.593849 1.355670 4.073099 3.684500 3.622585 32 H 7.992785 6.875023 6.525131 4.707907 3.122795 33 H 6.729545 3.346546 4.852762 4.245509 2.133539 34 H 4.077371 4.769267 5.746957 0.978828 3.236106 35 H 2.858916 2.265075 6.244358 3.361191 4.105573 36 H 2.451072 7.214321 10.600179 6.001775 6.792881 37 H 4.426913 8.677551 11.295243 6.500009 7.202533 38 H 6.776695 10.749515 12.580610 7.893525 8.701420 39 H 7.115673 9.692864 9.658485 5.725151 7.416442 40 H 4.911195 7.321494 7.915235 3.567410 5.592548 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887209 4.508559 2.599714 5.991349 6.008805 43 H 7.368380 2.559783 4.514116 5.766954 5.365664 44 H 4.108958 2.313025 6.127859 3.364892 2.072417 45 H 3.472617 3.844576 6.735668 2.717857 2.046437 46 H 4.221856 4.646649 5.538274 2.603946 5.144013 47 H 3.518549 4.379375 6.626893 3.933198 5.938422 48 H 4.646044 3.475289 4.927545 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428084 6.389144 0.000000 9 N 9.080900 11.158400 7.616915 0.000000 10 C 1.321595 1.358164 5.708380 9.846270 0.000000 11 C 2.203407 1.322025 5.621236 11.238232 2.086595 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268516 4.342280 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704368 6.833220 3.156384 10.327387 6.707126 16 C 4.710070 6.397476 1.304278 8.879968 5.967633 17 C 5.995481 8.000924 2.305009 7.760191 7.315950 18 C 5.206139 7.320033 1.376169 6.856137 6.510282 19 C 8.151386 10.288438 6.471241 1.163345 9.003682 20 C 5.573492 7.803279 2.454857 5.389480 6.795806 21 C 6.460435 8.717489 3.724406 4.831534 7.646243 22 C 7.173278 9.427691 4.867729 3.509034 8.248510 23 C 7.104949 9.308387 5.075074 2.592286 8.078896 24 C 6.306498 8.455393 4.238823 3.509326 7.274753 25 C 5.490387 7.664114 2.858259 4.832229 6.592968 26 C 3.957620 4.230529 4.394417 11.253337 4.541641 27 C 4.286479 4.257663 5.157167 11.402656 4.592802 28 C 5.350716 4.781400 6.512092 12.711647 5.403006 29 C 6.051372 5.254569 7.186047 13.809897 6.095222 30 C 5.823460 5.228189 6.663108 13.695452 6.055963 31 C 4.846478 4.735933 5.331370 12.482961 5.329584 32 H 2.100616 2.150656 6.333955 9.546202 1.081664 33 H 3.230938 2.150396 6.103623 12.181231 3.146720 34 H 3.242448 4.990822 1.872159 8.084274 4.356841 35 H 5.084437 6.085368 3.317765 10.924914 6.119029 36 H 6.859372 8.892606 3.348997 7.722076 8.169195 37 H 6.822566 9.040794 4.065991 5.637480 8.038251 38 H 7.993617 10.234022 5.828127 3.490047 9.040023 39 H 6.579154 8.605060 4.881075 3.490968 7.419619 40 H 5.108970 7.160983 2.511432 5.648299 6.179022 41 H 4.072616 4.328646 4.902459 10.587074 4.387713 42 H 6.988554 5.960156 8.262369 14.807790 6.902719 43 H 6.628564 5.918239 7.425753 14.614155 6.840101 44 H 3.262608 3.967645 4.052722 10.891572 4.125042 45 H 2.527141 4.201039 2.745386 9.134487 3.762452 46 H 5.590975 6.852761 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472902 10.541606 7.684864 48 H 6.029052 6.810068 4.157567 11.271057 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732612 4.781331 3.914692 4.691865 18 C 6.619173 4.331636 4.226597 3.661970 4.345315 19 C 10.280045 8.883221 8.850713 8.889016 9.228089 20 C 7.320534 5.299246 5.225586 4.916119 5.463734 21 C 8.294825 6.323213 6.462134 6.129663 6.763791 22 C 9.165999 7.399224 7.522831 7.323896 7.872012 23 C 9.168647 7.597675 7.555121 7.514636 7.902948 24 C 8.297184 6.772478 6.532923 6.569593 6.831157 25 C 7.330988 5.582349 5.284282 5.209800 5.523555 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631773 3.688151 28 C 4.185276 4.691548 3.804255 4.784204 4.697729 29 C 4.494304 5.048774 4.347008 5.135728 5.138230 30 C 4.200966 4.366715 3.844401 4.425721 4.666322 31 C 3.552305 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157564 6.595697 7.552470 33 H 1.080664 2.847655 3.526303 4.801459 5.821274 34 H 4.363964 2.663329 1.921356 2.472349 3.049193 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080991 5.685920 5.840156 4.953272 5.697677 37 H 8.534405 6.468456 6.753674 6.299218 7.052526 38 H 9.997450 8.253896 8.482753 8.257866 8.857809 39 H 8.553812 7.242111 6.880427 7.045115 7.164637 40 H 6.797465 5.117068 4.578748 4.582207 4.736055 41 H 3.863156 3.802519 2.722929 3.875168 3.838196 42 H 5.318323 6.093918 5.431328 6.189492 6.109574 43 H 4.864512 5.049448 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202178 6.705160 27 C 4.868799 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809454 9.495017 30 C 5.864771 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758223 7.926034 7.030334 8.799364 7.104471 33 H 5.676929 7.564178 7.156227 11.192529 8.008403 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236387 9.647090 6.839883 42 H 7.644924 10.048568 9.603978 13.824590 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359456 5.080236 4.953287 9.799771 6.063459 45 H 2.558977 3.872413 3.486078 8.044667 4.415514 46 H 2.756285 4.797813 4.168872 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849511 6.649636 27 C 8.627082 9.520710 9.268770 8.057581 6.989302 28 C 10.013380 10.905019 10.627661 9.395692 8.354503 29 C 10.780247 11.773021 11.622377 10.444197 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076653 7.824027 32 H 7.864020 8.295914 8.019433 7.269358 6.781763 33 H 9.012487 9.970220 10.029836 9.139202 8.090616 34 H 5.029981 5.920666 5.768062 4.661268 3.470926 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568083 7.305831 6.341274 42 H 11.858817 12.839133 12.658990 11.461000 10.359974 43 H 11.003263 12.152271 12.248429 11.207982 9.956724 44 H 7.009029 8.164340 8.484998 7.726756 6.498033 45 H 5.334269 6.431824 6.740006 6.042429 4.861760 46 H 6.414793 7.393732 7.255763 6.089313 4.861986 47 H 6.811165 7.960486 8.092408 7.110134 5.798314 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507774 5.412824 6.188422 6.973846 7.048275 33 H 3.029090 3.507961 3.875450 3.858535 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009089 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073472 10.446849 11.099631 10.461881 38 H 9.975329 10.539749 11.925043 12.764321 12.310588 39 H 8.075402 8.097078 9.379272 10.520264 10.510320 40 H 5.840396 6.067572 7.410624 8.422302 8.265248 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030724 45 H 3.453170 4.465138 5.683973 6.108591 5.413743 46 H 3.330048 3.685520 4.786145 5.491313 5.257804 47 H 4.009232 4.748976 5.679656 6.002527 5.433624 48 H 2.665100 3.207612 3.966970 4.283601 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984728 4.935564 0.000000 35 H 2.822147 7.099984 4.714193 3.478507 0.000000 36 H 7.829288 8.731062 8.488426 5.171715 5.219332 37 H 9.082421 8.324444 9.186720 5.558868 6.815403 38 H 10.966866 9.044777 10.806477 6.942928 8.936759 39 H 9.374397 7.322477 9.420364 4.961583 8.060693 40 H 7.073841 6.434583 7.515167 2.703148 5.604243 41 H 3.371245 5.057968 4.092984 3.176182 4.531400 42 H 3.392061 7.731049 4.620597 6.934213 6.071463 43 H 2.137768 7.852773 3.940810 6.552824 4.572770 44 H 2.797189 5.163290 2.684544 3.641789 2.565129 45 H 4.096348 4.613392 3.793152 2.552762 3.055525 46 H 4.260152 7.309917 6.158306 2.615794 3.063792 47 H 4.433395 8.529698 6.745954 3.862673 2.517371 48 H 3.079702 7.765089 5.621468 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991793 7.243509 5.377674 42 H 11.087140 12.184155 13.834914 11.494840 9.443035 43 H 9.714822 11.114481 13.068566 11.478654 9.188324 44 H 5.966163 7.011633 8.965312 8.253362 6.074649 45 H 4.771186 5.428180 7.243888 6.627325 4.575096 46 H 5.814047 6.860937 8.424834 6.308778 3.967850 47 H 5.432718 7.011898 8.900542 7.515431 5.117068 48 H 6.732092 8.111673 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509639 0.000000 45 H 4.539712 7.164216 6.067575 1.773178 0.000000 46 H 3.523864 6.455239 6.092840 4.758838 4.400456 47 H 4.916997 6.925786 6.014494 4.911579 4.844838 48 H 3.563057 5.188497 4.586300 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717246690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173187447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000012 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2424 2167. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000264 -0.000002993 -0.000001874 2 9 -0.000000475 -0.000001580 -0.000000901 3 9 0.000002133 0.000002627 0.000001287 4 8 0.000000660 0.000000712 0.000000455 5 7 -0.000001951 0.000000647 0.000000851 6 7 -0.000002365 0.000001549 0.000001318 7 7 -0.000002711 0.000002186 0.000001803 8 7 0.000000398 -0.000000836 -0.000000690 9 7 0.000000172 0.000001924 0.000001268 10 6 -0.000002746 0.000002225 0.000002013 11 6 -0.000002507 0.000001082 0.000001207 12 6 -0.000001347 -0.000000294 0.000000006 13 6 0.000000010 -0.000000166 -0.000000142 14 6 0.000000808 -0.000001225 -0.000000991 15 6 0.000002262 -0.000001182 -0.000001176 16 6 0.000000461 -0.000001703 -0.000001055 17 6 -0.000000341 -0.000002577 -0.000001554 18 6 0.000000034 -0.000001400 -0.000000906 19 6 -0.000000128 0.000001526 0.000000677 20 6 0.000000015 -0.000000669 -0.000000516 21 6 -0.000000677 -0.000001122 -0.000000468 22 6 -0.000000616 -0.000000428 -0.000000165 23 6 0.000000207 0.000000618 0.000000464 24 6 0.000000782 0.000001087 0.000000694 25 6 0.000000808 0.000000419 0.000000129 26 6 0.000000513 0.000000164 -0.000000017 27 6 0.000001126 0.000001263 0.000000646 28 6 0.000001467 0.000001599 0.000000728 29 6 0.000001139 0.000000870 0.000000337 30 6 0.000000414 -0.000000203 -0.000000173 31 6 0.000000186 -0.000000558 -0.000000369 32 1 -0.000002979 0.000003057 0.000002504 33 1 -0.000002281 0.000000722 0.000000843 34 1 0.000000553 0.000000496 0.000000148 35 1 0.000000367 -0.000001974 -0.000001321 36 1 -0.000000740 -0.000003141 -0.000001880 37 1 -0.000001314 -0.000001916 -0.000000964 38 1 -0.000001259 -0.000000703 -0.000000245 39 1 0.000001357 0.000001955 0.000000963 40 1 0.000001340 0.000000706 0.000000212 41 1 0.000001454 0.000001855 0.000000903 42 1 0.000001371 0.000001159 0.000000477 43 1 0.000000160 -0.000000799 -0.000000544 44 1 -0.000001838 -0.000001023 -0.000000288 45 1 -0.000001695 -0.000000658 -0.000000139 46 1 0.000002710 -0.000000422 -0.000000762 47 1 0.000002731 -0.000001921 -0.000001721 48 1 0.000002596 -0.000000957 -0.000001075 ------------------------------------------------------------------- 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 0.000000255 RMS 0.000000040 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= -6.82D-12 DEPred=-9.88D-12 R= 6.90D-01 Trust test= 6.90D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00282 0.00321 0.00443 0.00785 Eigenvalues --- 0.00871 0.00964 0.01506 0.01612 0.01657 Eigenvalues --- 0.01811 0.01906 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02309 0.02445 Eigenvalues --- 0.02493 0.02594 0.02995 0.03401 0.04688 Eigenvalues --- 0.04841 0.04896 0.05287 0.05534 0.05577 Eigenvalues --- 0.05638 0.06079 0.06458 0.06745 0.07339 Eigenvalues --- 0.07386 0.08481 0.08520 0.09375 0.12781 Eigenvalues --- 0.15307 0.15759 0.15823 0.15930 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16023 Eigenvalues --- 0.16044 0.16110 0.16185 0.17108 0.18565 Eigenvalues --- 0.19470 0.20644 0.21454 0.22018 0.22145 Eigenvalues --- 0.22664 0.22972 0.23447 0.23742 0.23979 Eigenvalues --- 0.24377 0.24731 0.24962 0.24991 0.25074 Eigenvalues --- 0.25223 0.25580 0.25834 0.26114 0.28025 Eigenvalues --- 0.28067 0.29657 0.29881 0.30290 0.30711 Eigenvalues --- 0.31969 0.33751 0.34399 0.34473 0.34602 Eigenvalues --- 0.34617 0.34848 0.34912 0.35006 0.35305 Eigenvalues --- 0.35365 0.35391 0.35429 0.35432 0.35458 Eigenvalues --- 0.35671 0.35921 0.36068 0.36755 0.37230 Eigenvalues --- 0.40891 0.41451 0.42296 0.42441 0.42940 Eigenvalues --- 0.43020 0.43819 0.45380 0.46476 0.46630 Eigenvalues --- 0.46875 0.47103 0.47244 0.47427 0.47803 Eigenvalues --- 0.48243 0.48441 0.49528 0.51881 0.52364 Eigenvalues --- 0.53321 0.54238 0.54925 0.56160 0.59613 Eigenvalues --- 0.64087 0.67680 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.44163695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14506840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00003 -0.00003 -1.55483 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58890 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53999 D17 1.47930 -0.00000 0.00000 -0.00003 -0.00003 1.47927 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66019 D19 -2.70907 -0.00000 0.00000 -0.00003 -0.00003 -2.70910 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.774400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995482 7.984119 6.706135 2 9 0 -2.014574 10.796693 2.824244 3 9 0 2.463381 9.476712 0.053981 4 8 0 1.049181 8.394206 4.507033 5 7 0 1.083149 11.159718 5.095718 6 7 0 2.108395 10.875172 5.925232 7 7 0 2.701552 12.489200 4.454507 8 7 0 -0.529407 7.361518 6.476529 9 7 0 3.815050 4.264669 11.912762 10 6 0 3.051163 11.699273 5.502551 11 6 0 1.454785 12.114404 4.224614 12 6 0 -0.144498 10.404044 5.144506 13 6 0 -0.084157 9.167641 4.204674 14 6 0 -1.387676 8.321930 4.372470 15 6 0 -1.376583 7.099668 3.447250 16 6 0 -1.519661 7.874149 5.799958 17 6 0 -2.201434 7.296635 8.061831 18 6 0 -0.888155 7.035745 7.764555 19 6 0 3.016175 4.736841 11.211176 20 6 0 0.111805 6.450764 8.664152 21 6 0 -0.089860 6.417427 10.052381 22 6 0 0.857283 5.853061 10.892008 23 6 0 2.034612 5.316337 10.349439 24 6 0 2.251982 5.351389 8.964673 25 6 0 1.295263 5.915060 8.134228 26 6 0 0.062667 9.644587 2.768707 27 6 0 1.203436 9.323680 2.033159 28 6 0 1.350269 9.800743 0.738557 29 6 0 0.393796 10.599928 0.128328 30 6 0 -0.749705 10.926434 0.851598 31 6 0 -0.894283 10.448276 2.144982 32 1 0 4.024242 11.735280 5.973527 33 1 0 0.793929 12.501123 3.462018 34 1 0 0.850295 7.942224 5.352172 35 1 0 -2.242562 8.956615 4.125288 36 1 0 -2.739565 7.104286 8.979490 37 1 0 -0.985734 6.851927 10.484573 38 1 0 0.697480 5.832608 11.965089 39 1 0 3.164018 4.935100 8.549200 40 1 0 1.454723 5.937355 7.061550 41 1 0 1.972466 8.706354 2.480764 42 1 0 0.542953 10.955970 -0.885311 43 1 0 -1.530242 11.547972 0.425600 44 1 0 -0.974812 11.057166 4.873906 45 1 0 -0.276673 10.078848 6.177614 46 1 0 -0.498262 6.482907 3.650935 47 1 0 -2.273630 6.494586 3.601256 48 1 0 -1.346454 7.412673 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893039 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622068 4.241499 4.795983 0.000000 5 N 5.414158 3.858402 5.491508 2.827677 0.000000 6 N 5.917563 5.159570 6.045933 3.047691 1.349144 7 N 7.604063 5.269173 5.338206 4.416114 2.190411 8 N 2.553796 5.229276 7.394589 2.727141 4.351241 9 N 9.344872 12.619549 13.023943 8.918964 10.073583 10 C 7.198118 5.800834 5.913728 3.990295 2.080796 11 C 6.559122 3.966592 5.036752 3.752886 1.344753 12 C 4.052509 3.005823 5.794344 2.422950 1.442408 13 C 4.016696 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985709 5.900298 2.441639 3.831593 15 C 3.744785 3.803046 5.648889 2.946744 5.025110 16 C 1.735309 4.200128 7.172802 2.922510 4.250358 17 C 1.714952 6.302193 9.520446 4.940420 5.874497 18 C 2.541750 6.310327 8.754660 4.026182 5.293004 19 C 8.184145 11.505254 12.134866 7.886122 9.076826 20 C 3.979980 7.583740 9.424507 4.683725 5.987611 21 C 4.700482 8.667667 10.763191 5.996329 6.959439 22 C 6.075092 9.888168 11.540071 6.874747 7.861845 23 C 6.759628 10.151786 11.112562 6.676680 7.915300 24 C 6.290321 9.249849 9.821579 5.529559 7.076134 25 C 4.973022 7.936075 8.907315 4.400371 6.064979 26 C 5.254785 2.375997 3.627857 2.357635 2.958376 27 C 6.423553 3.626454 2.351176 2.647219 3.572782 28 C 7.602477 4.082178 1.346350 4.033660 4.571981 29 C 7.848388 3.620348 2.355913 4.946494 5.046140 30 C 6.926494 2.346925 3.614113 4.796913 4.628858 31 C 5.593855 1.355670 4.073099 3.684500 3.622600 32 H 7.992774 6.875043 6.525216 4.707904 3.122795 33 H 6.729580 3.346570 4.852715 4.245465 2.133539 34 H 4.077373 4.769265 5.746958 0.978827 3.236087 35 H 2.858917 2.265079 6.244353 3.361191 4.105576 36 H 2.451070 7.214328 10.600178 6.001780 6.792891 37 H 4.426911 8.677576 11.295271 6.500037 7.202576 38 H 6.776693 10.749531 12.580636 7.893547 8.701443 39 H 7.115676 9.692843 9.658462 5.725126 7.416362 40 H 4.911201 7.321472 7.915205 3.567372 5.592463 41 H 6.561698 4.514862 2.593015 2.248479 3.694301 42 H 8.887208 4.508560 2.599714 5.991350 6.008829 43 H 7.368385 2.559783 4.514116 5.766954 5.365683 44 H 4.108988 2.313021 6.127861 3.364892 2.072419 45 H 3.472628 3.844567 6.735678 2.717857 2.046435 46 H 4.221846 4.646651 5.538256 2.603949 5.144008 47 H 3.518530 4.379381 6.626878 3.933200 5.938420 48 H 4.646033 3.475293 4.927530 3.337752 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428057 6.389115 0.000000 9 N 9.080856 11.158331 7.616917 0.000000 10 C 1.321595 1.358164 5.708348 9.846200 0.000000 11 C 2.203407 1.322025 5.621216 11.238186 2.086595 12 C 2.430436 3.594993 3.343561 9.958877 3.466708 13 C 3.268527 4.342274 2.936265 9.932652 4.233660 14 C 4.599199 5.839063 2.466998 10.019268 5.690942 15 C 5.704376 6.833214 3.156390 10.327399 6.707128 16 C 4.710056 6.397467 1.304278 8.879970 5.967618 17 C 5.995465 8.000924 2.305009 7.760191 7.315935 18 C 5.206114 7.320013 1.376169 6.856138 6.510253 19 C 8.151342 10.288374 6.471242 1.163345 9.003615 20 C 5.573459 7.803244 2.454857 5.389480 6.795763 21 C 6.460432 8.717489 3.724410 4.831533 7.646233 22 C 7.173266 9.427677 4.867732 3.509033 8.248488 23 C 7.104907 9.308329 5.075076 2.592286 8.078835 24 C 6.306425 8.455298 4.238822 3.509326 7.274655 25 C 5.490315 7.664027 2.858256 4.832229 6.592877 26 C 3.957651 4.230540 4.394417 11.253339 4.541669 27 C 4.286527 4.257675 5.157165 11.402660 4.592844 28 C 5.350771 4.781428 6.512090 12.711653 5.403063 29 C 6.051422 5.254609 7.186046 13.809901 6.095280 30 C 5.823498 5.228228 6.663107 13.695453 6.056009 31 C 4.846505 4.735959 5.331369 12.482962 5.329617 32 H 2.100616 2.150657 6.333918 9.546114 1.081664 33 H 3.230938 2.150396 6.103608 12.181191 3.146720 34 H 3.242438 4.990786 1.872158 8.084276 4.356817 35 H 5.084436 6.085377 3.317765 10.924915 6.119032 36 H 6.859358 8.892611 3.348998 7.722078 8.169183 37 H 6.822589 9.040831 4.065998 5.637478 8.038274 38 H 7.993623 10.234030 5.828132 3.490045 9.040021 39 H 6.579058 8.604929 4.881072 3.490969 7.419490 40 H 5.108870 7.160861 2.511427 5.648299 6.178900 41 H 4.072666 4.328644 4.902457 10.587080 4.387750 42 H 6.988608 5.960201 8.262368 14.807795 6.902782 43 H 6.628597 5.918284 7.425753 14.614156 6.840147 44 H 3.262602 3.967653 4.052727 10.891569 4.125042 45 H 2.527128 4.201038 2.745379 9.134484 3.762444 46 H 5.590983 6.852744 2.959207 9.580346 6.575514 47 H 6.617593 7.836828 3.472906 10.541617 7.684862 48 H 6.029070 6.810070 4.157573 11.271071 6.880235 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324478 1.554225 0.000000 14 C 4.741762 2.544942 1.562864 0.000000 15 C 5.811069 3.913772 2.553540 1.532997 0.000000 16 C 5.413761 2.953144 2.505739 1.501882 2.481033 17 C 7.162616 4.732627 4.781337 3.914692 4.691857 18 C 6.619164 4.331642 4.226601 3.661971 4.345316 19 C 10.280001 8.883216 8.850713 8.889019 9.228099 20 C 7.320513 5.299247 5.225588 4.916120 5.463739 21 C 8.294839 6.323238 6.462151 6.129669 6.763791 22 C 9.166001 7.399243 7.522845 7.323901 7.872014 23 C 9.168609 7.597671 7.555122 7.514639 7.902957 24 C 8.297112 6.772453 6.532911 6.569593 6.831173 25 C 7.330920 5.582322 5.284267 5.209799 5.523569 26 C 3.187108 2.502821 1.520209 2.534753 3.001412 27 C 3.557217 3.558734 2.529371 3.631768 3.688141 28 C 4.185277 4.691554 3.804256 4.784199 4.697718 29 C 4.494318 5.048779 4.347008 5.135724 5.138220 30 C 4.200987 4.366718 3.844401 4.425719 4.666318 31 C 3.552320 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157572 6.595695 7.552475 33 H 1.080664 2.847657 3.526283 4.801456 5.821259 34 H 4.363930 2.663324 1.921354 2.472348 3.049199 35 H 4.863320 2.745128 2.170149 1.093048 2.158218 36 H 8.081009 5.685937 5.840163 4.953271 5.697668 37 H 8.534453 6.468503 6.753703 6.299227 7.052521 38 H 9.997471 8.253927 8.482774 8.257873 8.857808 39 H 8.553709 7.242069 6.880404 7.045112 7.164657 40 H 6.797363 5.117018 4.578717 4.582203 4.736078 41 H 3.863135 3.802526 2.722930 3.875163 3.838185 42 H 5.318340 6.093923 5.431328 6.189488 6.109564 43 H 4.864540 5.049449 4.694522 5.099555 5.379720 44 H 2.728053 1.090511 2.193499 2.811300 4.225938 45 H 3.309932 1.091117 2.181709 2.753113 4.188102 46 H 5.988094 4.210845 2.772347 2.166489 1.092396 47 H 6.772888 4.711548 3.507581 2.172296 1.092947 48 H 5.768983 4.233603 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716935 3.032168 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760027 2.451211 2.424725 25 C 4.148571 3.760436 2.481916 3.717169 1.402986 26 C 3.850545 6.217410 5.715647 10.202180 6.705162 27 C 4.868796 7.214356 6.516003 10.419266 7.308582 28 C 6.129115 8.515603 7.875304 11.751344 8.693170 29 C 6.577125 8.977050 8.524011 12.809457 9.495018 30 C 5.864771 8.201854 7.933826 12.641747 9.044878 31 C 4.513986 6.830123 6.574572 11.406491 7.713099 32 H 6.758204 7.926009 7.030296 8.799279 7.104416 33 H 5.676932 7.564203 7.156227 11.192493 8.008392 34 H 2.412849 4.131838 3.108618 7.020929 3.706620 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942252 37 H 4.824483 2.746884 2.727968 4.584410 2.163205 38 H 6.862394 5.077647 4.648254 2.673095 3.409006 39 H 6.175208 5.882385 4.631251 2.673440 3.409759 40 H 3.766928 4.026871 2.681372 4.593338 2.152986 41 H 4.889229 7.110348 6.236388 9.647096 6.839885 42 H 7.644921 10.048569 9.603979 13.824593 10.567640 43 H 6.510055 8.765637 8.639024 13.542159 9.826067 44 H 3.359469 5.080261 4.953301 9.799769 6.063468 45 H 2.558973 3.872426 3.486082 8.044664 4.415516 46 H 2.756285 4.797807 4.168875 8.518055 5.050303 47 H 2.702953 4.532684 4.421024 9.433058 5.596887 48 H 3.435156 5.726851 5.396926 10.189370 6.502846 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968045 8.999728 8.949291 7.849500 6.649622 27 C 8.627099 9.520726 9.268773 8.057570 6.989289 28 C 10.013397 10.905035 10.627665 9.395681 8.354490 29 C 10.780263 11.773036 11.622380 10.444186 9.319606 30 C 10.267470 11.363598 11.376932 10.291416 9.073723 31 C 8.911891 10.034662 10.110803 9.076642 7.824015 32 H 7.863997 8.295878 8.019355 7.269245 6.781659 33 H 9.012509 9.970230 10.029806 9.139137 8.090556 34 H 5.029997 5.920679 5.768064 4.661257 3.470911 35 H 6.797943 8.064092 8.383668 7.524508 6.151330 36 H 2.940035 4.261526 5.278853 5.290408 4.290521 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395901 2.144960 1.084694 41 H 8.174458 8.951756 8.568087 7.305819 6.341260 42 H 11.858834 12.839148 12.658993 11.460990 10.359962 43 H 11.003277 12.152283 12.248430 11.207972 9.956712 44 H 7.009060 8.164363 8.484999 7.726737 6.498014 45 H 5.334297 6.431846 6.740005 6.042405 4.861733 46 H 6.414795 7.393737 7.255776 6.089334 4.862006 47 H 6.811154 7.960480 8.092416 7.110155 5.798335 48 H 7.818128 8.910505 8.888996 7.764533 6.488364 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431606 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507808 5.412879 6.188495 6.973917 7.048330 33 H 3.029063 3.507916 3.875410 3.858515 3.417125 34 H 3.192599 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048042 5.009085 5.062267 4.101933 36 H 7.271827 8.290023 9.587002 10.019009 9.199510 37 H 8.272405 9.073501 10.446877 11.099659 10.461908 38 H 9.975351 10.539773 11.925068 12.764344 12.310609 39 H 8.075379 8.097055 9.379249 10.520242 10.510299 40 H 5.840368 6.067541 7.410595 8.422276 8.265223 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977384 4.907719 4.960107 4.030722 45 H 3.453170 4.465144 5.683980 6.108594 5.413743 46 H 3.330043 3.685508 4.786131 5.491302 5.257798 47 H 4.009230 4.748967 5.679645 6.002518 5.433621 48 H 2.665098 3.207603 3.966958 4.283591 3.886034 31 32 33 34 35 31 C 0.000000 32 H 6.364434 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428308 4.984706 4.935526 0.000000 35 H 2.822148 7.099986 4.714207 3.478505 0.000000 36 H 7.829293 8.731037 8.488459 5.171719 5.219331 37 H 9.082448 8.324454 9.186778 5.558893 6.815411 38 H 10.966887 9.044761 10.806508 6.942947 8.936764 39 H 9.374376 7.322330 9.420268 4.961562 8.060688 40 H 7.073816 6.434451 7.515074 2.703111 5.604238 41 H 3.371245 5.058020 4.092930 3.176184 4.531396 42 H 3.392061 7.731128 4.620580 6.934213 6.071459 43 H 2.137768 7.852826 3.940826 6.552823 4.572770 44 H 2.797187 5.163288 2.684564 3.641788 2.565138 45 H 4.096345 4.613381 3.793161 2.552758 3.055515 46 H 4.260150 7.309918 6.158277 2.615802 3.063792 47 H 4.433395 8.529697 6.745946 3.862676 2.517371 48 H 3.079701 7.765108 5.621450 3.717443 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726970 2.462550 0.000000 39 H 6.304191 4.963904 4.307857 0.000000 40 H 4.757340 4.302251 4.962770 2.477762 0.000000 41 H 8.185554 8.732170 9.991818 7.243485 5.377640 42 H 11.087141 12.184183 13.834938 11.494818 9.443009 43 H 9.714826 11.114507 13.068586 11.478634 9.188301 44 H 5.966191 7.011685 8.965347 8.253326 6.074611 45 H 4.771201 5.428229 7.243921 6.627286 4.575045 46 H 5.814039 6.860934 8.424835 6.308804 3.967881 47 H 5.432701 7.011877 8.900529 7.515462 5.117105 48 H 6.732083 8.111671 9.907498 8.018172 5.634709 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956713 4.509637 0.000000 45 H 4.539721 7.164220 6.067572 1.773178 0.000000 46 H 3.523849 6.455226 6.092836 4.758845 4.400455 47 H 4.916985 6.925775 6.014493 4.911588 4.844831 48 H 3.563047 5.188485 4.586296 4.420286 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327116 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715926819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171868024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000024 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3111 1499. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000171 -0.000003079 -0.000001850 2 9 -0.000000387 -0.000001636 -0.000000999 3 9 0.000002275 0.000002622 0.000001192 4 8 0.000000683 0.000000786 0.000000029 5 7 -0.000002359 0.000001075 0.000000669 6 7 -0.000001800 0.000001286 0.000001339 7 7 -0.000002927 0.000002109 0.000001920 8 7 0.000000240 -0.000000845 -0.000000698 9 7 -0.000000001 0.000002022 0.000001105 10 6 -0.000002676 0.000002295 0.000002054 11 6 -0.000002343 0.000001055 0.000001226 12 6 -0.000001558 -0.000000688 -0.000000091 13 6 0.000000274 0.000000028 -0.000000218 14 6 0.000000730 -0.000001383 -0.000000861 15 6 0.000002331 -0.000000934 -0.000000956 16 6 0.000000374 -0.000001724 -0.000001185 17 6 -0.000000515 -0.000002430 -0.000001707 18 6 0.000000094 -0.000001468 -0.000000737 19 6 0.000000402 0.000001231 0.000001111 20 6 0.000000050 -0.000000693 -0.000000302 21 6 -0.000000761 -0.000000980 -0.000000774 22 6 -0.000000477 -0.000000473 -0.000000187 23 6 -0.000000189 0.000000795 0.000000483 24 6 0.000000743 0.000001101 0.000000450 25 6 0.000000744 0.000000362 0.000000114 26 6 0.000000444 0.000000199 0.000000138 27 6 0.000001382 0.000001244 0.000000465 28 6 0.000001134 0.000001627 0.000001056 29 6 0.000001222 0.000000892 0.000000243 30 6 0.000000608 -0.000000252 -0.000000268 31 6 -0.000000119 -0.000000446 -0.000000224 32 1 -0.000003000 0.000003085 0.000002461 33 1 -0.000002291 0.000000715 0.000000902 34 1 0.000000628 0.000000247 0.000000466 35 1 0.000000302 -0.000001942 -0.000001351 36 1 -0.000000593 -0.000003174 -0.000001847 37 1 -0.000001297 -0.000001860 -0.000000971 38 1 -0.000001223 -0.000000682 -0.000000201 39 1 0.000001374 0.000001887 0.000000995 40 1 0.000001301 0.000000706 0.000000175 41 1 0.000001441 0.000001850 0.000000921 42 1 0.000001342 0.000001153 0.000000536 43 1 0.000000126 -0.000000808 -0.000000536 44 1 -0.000001861 -0.000000969 -0.000000458 45 1 -0.000001714 -0.000000527 0.000000018 46 1 0.000002711 -0.000000438 -0.000000777 47 1 0.000002704 -0.000001985 -0.000001753 48 1 0.000002604 -0.000000958 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003174 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 0.000000419 RMS 0.000000079 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= 3.05D-11 DEPred=-1.77D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00302 0.00334 0.00464 0.00687 Eigenvalues --- 0.00879 0.00969 0.01510 0.01617 0.01656 Eigenvalues --- 0.01811 0.01907 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 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02310 0.02438 Eigenvalues --- 0.02495 0.02625 0.03002 0.03403 0.04692 Eigenvalues --- 0.04849 0.04908 0.05281 0.05526 0.05564 Eigenvalues --- 0.05637 0.06067 0.06483 0.06710 0.07268 Eigenvalues --- 0.07371 0.08482 0.08508 0.09370 0.12755 Eigenvalues --- 0.15043 0.15709 0.15815 0.15914 0.15986 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16020 Eigenvalues --- 0.16040 0.16115 0.16156 0.17001 0.18548 Eigenvalues --- 0.19351 0.20686 0.21381 0.22012 0.22153 Eigenvalues --- 0.22693 0.22975 0.23429 0.23739 0.23976 Eigenvalues --- 0.24378 0.24734 0.24961 0.24989 0.25077 Eigenvalues --- 0.25220 0.25573 0.25838 0.26100 0.27994 Eigenvalues --- 0.28077 0.29670 0.29910 0.30304 0.30710 Eigenvalues --- 0.31938 0.33778 0.34392 0.34471 0.34594 Eigenvalues --- 0.34615 0.34848 0.34904 0.35002 0.35305 Eigenvalues --- 0.35365 0.35390 0.35421 0.35433 0.35456 Eigenvalues --- 0.35671 0.35923 0.36063 0.36769 0.37212 Eigenvalues --- 0.41005 0.41456 0.42252 0.42305 0.42933 Eigenvalues --- 0.42947 0.43775 0.45380 0.46416 0.46579 Eigenvalues --- 0.46859 0.46998 0.47237 0.47366 0.47801 Eigenvalues --- 0.48214 0.48332 0.49527 0.51822 0.52267 Eigenvalues --- 0.53271 0.54216 0.54967 0.56142 0.59517 Eigenvalues --- 0.63872 0.67628 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-9.38792908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42478816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.190667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984132 6.706140 2 9 0 -2.014575 10.796674 2.824238 3 9 0 2.463412 9.476741 0.054005 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083134 11.159727 5.095711 6 7 0 2.108404 10.875178 5.925194 7 7 0 2.701503 12.489248 4.454492 8 7 0 -0.529408 7.361505 6.476527 9 7 0 3.815040 4.264639 11.912755 10 6 0 3.051150 11.699302 5.502510 11 6 0 1.454736 12.114439 4.224620 12 6 0 -0.144502 10.404036 5.144509 13 6 0 -0.084154 9.167634 4.204677 14 6 0 -1.387672 8.321919 4.372470 15 6 0 -1.376571 7.099657 3.447252 16 6 0 -1.519660 7.874142 5.799958 17 6 0 -2.201429 7.296650 8.061837 18 6 0 -0.888154 7.035745 7.764557 19 6 0 3.016166 4.736816 11.211172 20 6 0 0.111804 6.450759 8.664153 21 6 0 -0.089836 6.417472 10.052387 22 6 0 0.857305 5.853100 10.892013 23 6 0 2.034605 5.316319 10.349437 24 6 0 2.251949 5.351321 8.964665 25 6 0 1.295234 5.915000 8.134222 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203453 9.323689 2.033172 28 6 0 1.350292 9.800759 0.738574 29 6 0 0.393817 10.599938 0.128340 30 6 0 -0.749693 10.926431 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024240 11.735313 5.973463 33 1 0 0.793856 12.501165 3.462048 34 1 0 0.850298 7.942213 5.352175 35 1 0 -2.242559 8.956601 4.125283 36 1 0 -2.739556 7.104310 8.979501 37 1 0 -0.985686 6.852018 10.484582 38 1 0 0.697523 5.832686 11.965098 39 1 0 3.163963 4.934989 8.549188 40 1 0 1.454673 5.937258 7.061540 41 1 0 1.972484 8.706368 2.480781 42 1 0 0.542979 10.955985 -0.885296 43 1 0 -1.530232 11.547964 0.425600 44 1 0 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6.302184 9.520448 4.940415 5.874490 18 C 2.541750 6.310322 8.754661 4.026178 5.293010 19 C 8.184144 11.505255 12.134859 7.886119 9.076853 20 C 3.979980 7.583738 9.424505 4.683722 5.987625 21 C 4.700483 8.667650 10.763171 5.996308 6.959417 22 C 6.075093 9.888155 11.540051 6.874730 7.861833 23 C 6.759627 10.151786 11.112556 6.676677 7.915324 24 C 6.290318 9.249861 9.821592 5.529574 7.076194 25 C 4.973018 7.936088 8.907331 4.400390 6.065039 26 C 5.254781 2.375997 3.627857 2.357634 2.958364 27 C 6.423553 3.626454 2.351176 2.647218 3.572765 28 C 7.602478 4.082177 1.346350 4.033658 4.571959 29 C 7.848388 3.620348 2.355913 4.946493 5.046117 30 C 6.926491 2.346925 3.614112 4.796912 4.628837 31 C 5.593849 1.355670 4.073099 3.684500 3.622585 32 H 7.992783 6.875022 6.525129 4.707907 3.122795 33 H 6.729543 3.346546 4.852764 4.245510 2.133539 34 H 4.077371 4.769267 5.746958 0.978828 3.236107 35 H 2.858916 2.265074 6.244359 3.361191 4.105573 36 H 2.451072 7.214320 10.600179 6.001774 6.792879 37 H 4.426913 8.677545 11.295238 6.500004 7.202521 38 H 6.776696 10.749510 12.580606 7.893521 8.701411 39 H 7.115672 9.692866 9.658490 5.725155 7.416450 40 H 4.911194 7.321497 7.915241 3.567416 5.592558 41 H 6.561700 4.514862 2.593015 2.248477 3.694289 42 H 8.887208 4.508560 2.599714 5.991349 6.008804 43 H 7.368379 2.559783 4.514116 5.766954 5.365663 44 H 4.108957 2.313024 6.127858 3.364892 2.072417 45 H 3.472615 3.844576 6.735668 2.717857 2.046437 46 H 4.221856 4.646650 5.538277 2.603946 5.144013 47 H 3.518551 4.379375 6.626894 3.933198 5.938422 48 H 4.646045 3.475290 4.927545 3.337745 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428083 6.389144 0.000000 9 N 9.080899 11.158398 7.616915 0.000000 10 C 1.321595 1.358164 5.708379 9.846268 0.000000 11 C 2.203407 1.322025 5.621236 11.238231 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268516 4.342281 2.936266 9.932650 4.233656 14 C 4.599199 5.839067 2.466996 10.019264 5.690944 15 C 5.704367 6.833221 3.156384 10.327386 6.707126 16 C 4.710069 6.397476 1.304278 8.879968 5.967632 17 C 5.995479 8.000922 2.305009 7.760191 7.315948 18 C 5.206137 7.320032 1.376169 6.856137 6.510280 19 C 8.151385 10.288437 6.471240 1.163345 9.003680 20 C 5.573490 7.803278 2.454857 5.389480 6.795804 21 C 6.460427 8.717480 3.724406 4.831534 7.646235 22 C 7.173270 9.427683 4.867728 3.509034 8.248502 23 C 7.104948 9.308385 5.075074 2.592286 8.078895 24 C 6.306503 8.455398 4.238823 3.509326 7.274758 25 C 5.490393 7.664120 2.858259 4.832229 6.592974 26 C 3.957619 4.230530 4.394417 11.253336 4.541641 27 C 4.286477 4.257664 5.157167 11.402655 4.592801 28 C 5.350714 4.781400 6.512092 12.711646 5.403006 29 C 6.051371 5.254569 7.186047 13.809896 6.095222 30 C 5.823459 5.228189 6.663107 13.695450 6.055962 31 C 4.846477 4.735933 5.331369 12.482960 5.329584 32 H 2.100616 2.150656 6.333954 9.546200 1.081664 33 H 3.230938 2.150396 6.103623 12.181230 3.146720 34 H 3.242448 4.990824 1.872159 8.084273 4.356842 35 H 5.084437 6.085369 3.317765 10.924914 6.119030 36 H 6.859370 8.892603 3.348997 7.722075 8.169193 37 H 6.822553 9.040780 4.065989 5.637480 8.038237 38 H 7.993607 10.234010 5.828126 3.490047 9.040011 39 H 6.579164 8.605071 4.881076 3.490968 7.419630 40 H 5.108982 7.160995 2.511433 5.648299 6.179034 41 H 4.072615 4.328647 4.902459 10.587073 4.387712 42 H 6.988553 5.960156 8.262369 14.807789 6.902718 43 H 6.628563 5.918239 7.425753 14.614154 6.840100 44 H 3.262608 3.967644 4.052722 10.891572 4.125042 45 H 2.527142 4.201039 2.745385 9.134486 3.762452 46 H 5.590975 6.852763 2.959198 9.580329 6.575517 47 H 6.617592 7.836834 3.472902 10.541606 7.684864 48 H 6.029051 6.810068 4.157567 11.271056 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953140 2.505738 1.501881 2.481033 17 C 7.162602 4.732610 4.781330 3.914692 4.691865 18 C 6.619171 4.331635 4.226596 3.661970 4.345315 19 C 10.280043 8.883220 8.850712 8.889016 9.228088 20 C 7.320533 5.299244 5.225585 4.916118 5.463734 21 C 8.294818 6.323207 6.462131 6.129662 6.763792 22 C 9.165993 7.399219 7.522828 7.323895 7.872012 23 C 9.168646 7.597674 7.555120 7.514635 7.902947 24 C 8.297189 6.772481 6.532925 6.569593 6.831156 25 C 7.330994 5.582353 5.284284 5.209800 5.523553 26 C 3.187113 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691547 3.804255 4.784204 4.697730 29 C 4.494304 5.048774 4.347008 5.135729 5.138231 30 C 4.200966 4.366715 3.844401 4.425721 4.666323 31 C 3.552306 3.092130 2.557080 3.118732 3.625148 32 H 3.131220 4.453972 5.157564 6.595697 7.552470 33 H 1.080664 2.847655 3.526305 4.801460 5.821276 34 H 4.363966 2.663329 1.921356 2.472348 3.049193 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080989 5.685918 5.840155 4.953272 5.697678 37 H 8.534393 6.468447 6.753669 6.299216 7.052527 38 H 9.997440 8.253889 8.482749 8.257864 8.857809 39 H 8.553821 7.242117 6.880431 7.045116 7.164635 40 H 6.797476 5.117076 4.578753 4.582208 4.736052 41 H 3.863157 3.802519 2.722929 3.875169 3.838197 42 H 5.318323 6.093917 5.431328 6.189493 6.109575 43 H 4.864512 5.049447 4.694522 5.099555 5.379724 44 H 2.728040 1.090511 2.193497 2.811292 4.225930 45 H 3.309928 1.091117 2.181711 2.753120 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875302 11.751339 8.693168 29 C 6.577128 8.977048 8.524010 12.809453 9.495016 30 C 5.864771 8.201850 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406489 7.713096 32 H 6.758223 7.926032 7.030333 8.799362 7.104469 33 H 5.676929 7.564176 7.156225 11.192528 8.008402 34 H 2.412849 4.131834 3.108615 7.020926 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746892 2.727966 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889233 7.110347 6.236387 9.647090 6.839883 42 H 7.644924 10.048567 9.603978 13.824589 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359455 5.080235 4.953286 9.799770 6.063459 45 H 2.558976 3.872411 3.486076 8.044666 4.415513 46 H 2.756285 4.797813 4.168872 8.518039 5.050295 47 H 2.702956 4.532700 4.421029 9.433049 5.596886 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968025 8.999711 8.949289 7.849513 6.649638 27 C 8.627079 9.520707 9.268769 8.057583 6.989305 28 C 10.013377 10.905016 10.627661 9.395694 8.354505 29 C 10.780244 11.773018 11.622377 10.444199 9.319621 30 C 10.267452 11.363581 11.376930 10.291428 9.073737 31 C 8.911872 10.034646 10.110801 9.076654 7.824029 32 H 7.864012 8.295906 8.019432 7.269364 6.781769 33 H 9.012480 9.970214 10.029835 9.139206 8.090621 34 H 5.029978 5.920663 5.768061 4.661270 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278849 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951737 8.568082 7.305833 6.341277 42 H 11.858814 12.839130 12.658989 11.461003 10.359977 43 H 11.003259 12.152268 12.248428 11.207984 9.956725 44 H 7.009025 8.164336 8.484997 7.726759 6.498037 45 H 5.334263 6.431820 6.740006 6.042432 4.861764 46 H 6.414794 7.393732 7.255762 6.089311 4.861984 47 H 6.811168 7.960488 8.092408 7.110133 5.798312 48 H 7.818126 8.910501 8.888984 7.764516 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507774 5.412823 6.188421 6.973845 7.048274 33 H 3.029092 3.507963 3.875452 3.858537 3.417127 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062271 4.101934 36 H 7.271821 8.290021 9.587000 10.019007 9.199506 37 H 8.272371 9.073467 10.446844 11.099625 10.461875 38 H 9.975325 10.539745 11.925039 12.764317 12.310583 39 H 8.075405 8.097083 9.379276 10.520268 10.510324 40 H 5.840401 6.067578 7.410630 8.422307 8.265252 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685522 4.786147 5.491315 5.257806 47 H 4.009232 4.748977 5.679657 6.002527 5.433625 48 H 2.665100 3.207612 3.966970 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364396 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984728 4.935565 0.000000 35 H 2.822147 7.099984 4.714194 3.478507 0.000000 36 H 7.829287 8.731059 8.488423 5.171714 5.219332 37 H 9.082415 8.324430 9.186708 5.558863 6.815401 38 H 10.966862 9.044764 10.806468 6.942924 8.936757 39 H 9.374400 7.322489 9.420373 4.961586 8.060694 40 H 7.073845 6.434596 7.515177 2.703154 5.604245 41 H 3.371245 5.057967 4.092986 3.176183 4.531400 42 H 3.392061 7.731048 4.620598 6.934213 6.071463 43 H 2.137768 7.852772 3.940811 6.552824 4.572770 44 H 2.797188 5.163290 2.684542 3.641789 2.565130 45 H 4.096347 4.613393 3.793151 2.552762 3.055525 46 H 4.260154 7.309917 6.158309 2.615794 3.063792 47 H 4.433395 8.529698 6.745955 3.862672 2.517370 48 H 3.079702 7.765088 5.621469 3.717435 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732137 9.991789 7.243514 5.377681 42 H 11.087140 12.184149 13.834909 11.494844 9.443040 43 H 9.714821 11.114475 13.068562 11.478658 9.188328 44 H 5.966162 7.011625 8.965306 8.253367 6.074656 45 H 4.771184 5.428170 7.243881 6.627331 4.575104 46 H 5.814047 6.860938 8.424834 6.308775 3.967846 47 H 5.432721 7.011902 8.900545 7.515429 5.117064 48 H 6.732093 8.111673 9.907496 8.018151 5.634687 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956712 4.509638 0.000000 45 H 4.539712 7.164215 6.067574 1.773178 0.000000 46 H 3.523866 6.455241 6.092842 4.758839 4.400456 47 H 4.916997 6.925786 6.014494 4.911579 4.844838 48 H 3.563056 5.188498 4.586301 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718255199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174195928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000029 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2252 2146. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000258 -0.000003001 -0.000001822 2 9 -0.000000505 -0.000001576 -0.000000906 3 9 0.000002147 0.000002623 0.000001286 4 8 0.000000722 0.000000709 0.000000428 5 7 -0.000002122 0.000000555 0.000000982 6 7 -0.000002323 0.000001491 0.000001355 7 7 -0.000002605 0.000002088 0.000002009 8 7 0.000000404 -0.000000842 -0.000000761 9 7 0.000000125 0.000001934 0.000001236 10 6 -0.000002743 0.000002439 0.000001775 11 6 -0.000002404 0.000001104 0.000001131 12 6 -0.000001339 -0.000000258 0.000000006 13 6 -0.000000065 -0.000000210 -0.000000099 14 6 0.000000880 -0.000001156 -0.000001008 15 6 0.000002201 -0.000001198 -0.000001185 16 6 0.000000427 -0.000001747 -0.000001046 17 6 -0.000000352 -0.000002566 -0.000001575 18 6 -0.000000002 -0.000001414 -0.000000805 19 6 0.000000020 0.000001471 0.000000795 20 6 0.000000014 -0.000000651 -0.000000548 21 6 -0.000000701 -0.000001127 -0.000000470 22 6 -0.000000735 -0.000000372 -0.000000149 23 6 0.000000216 0.000000600 0.000000425 24 6 0.000000783 0.000001092 0.000000628 25 6 0.000000798 0.000000452 0.000000105 26 6 0.000000545 0.000000145 -0.000000032 27 6 0.000001153 0.000001234 0.000000644 28 6 0.000001421 0.000001635 0.000000707 29 6 0.000001159 0.000000858 0.000000345 30 6 0.000000420 -0.000000217 -0.000000140 31 6 0.000000168 -0.000000513 -0.000000459 32 1 -0.000003033 0.000003030 0.000002498 33 1 -0.000002323 0.000000753 0.000000805 34 1 0.000000556 0.000000506 0.000000149 35 1 0.000000370 -0.000001965 -0.000001320 36 1 -0.000000745 -0.000003124 -0.000001899 37 1 -0.000001288 -0.000001927 -0.000000956 38 1 -0.000001250 -0.000000704 -0.000000215 39 1 0.000001375 0.000001939 0.000000960 40 1 0.000001351 0.000000689 0.000000224 41 1 0.000001455 0.000001854 0.000000919 42 1 0.000001371 0.000001157 0.000000483 43 1 0.000000157 -0.000000803 -0.000000536 44 1 -0.000001842 -0.000001026 -0.000000265 45 1 -0.000001686 -0.000000664 -0.000000141 46 1 0.000002735 -0.000000422 -0.000000754 47 1 0.000002748 -0.000001913 -0.000001721 48 1 0.000002599 -0.000000961 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000040 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 97 DE= -6.28D-11 DEPred=-3.19D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00285 0.00324 0.00451 0.00765 Eigenvalues --- 0.00871 0.00965 0.01510 0.01612 0.01657 Eigenvalues --- 0.01811 0.01906 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02309 0.02443 Eigenvalues --- 0.02493 0.02604 0.02995 0.03406 0.04688 Eigenvalues --- 0.04844 0.04899 0.05286 0.05533 0.05576 Eigenvalues --- 0.05638 0.06074 0.06464 0.06744 0.07330 Eigenvalues --- 0.07383 0.08478 0.08517 0.09373 0.12786 Eigenvalues --- 0.15296 0.15706 0.15830 0.15922 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16045 0.16109 0.16188 0.17133 0.18575 Eigenvalues --- 0.19414 0.20682 0.21429 0.22015 0.22122 Eigenvalues --- 0.22657 0.22975 0.23455 0.23731 0.23981 Eigenvalues --- 0.24377 0.24734 0.24963 0.24989 0.25077 Eigenvalues --- 0.25233 0.25575 0.25832 0.26111 0.28011 Eigenvalues --- 0.28080 0.29677 0.29910 0.30291 0.30721 Eigenvalues --- 0.31936 0.33759 0.34390 0.34473 0.34599 Eigenvalues --- 0.34606 0.34848 0.34917 0.35006 0.35305 Eigenvalues --- 0.35365 0.35390 0.35423 0.35432 0.35458 Eigenvalues --- 0.35671 0.35922 0.36083 0.36769 0.37210 Eigenvalues --- 0.40920 0.41442 0.42297 0.42435 0.42947 Eigenvalues --- 0.42968 0.43833 0.45379 0.46419 0.46613 Eigenvalues --- 0.46878 0.46994 0.47275 0.47369 0.47807 Eigenvalues --- 0.48244 0.48421 0.49514 0.51807 0.52331 Eigenvalues --- 0.53339 0.54233 0.54847 0.56126 0.59452 Eigenvalues --- 0.64036 0.67728 1.25888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.12355696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26957164D-03 Quartic linear search produced a step of -0.10175. Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 -0.00000 0.00000 2.56184 R4 2.54423 0.00000 -0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 -0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 -0.00000 0.00000 0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 -0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 -0.00000 0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 -0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 -0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 -0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 -0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 -0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 -0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 -0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 -0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 -0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 -0.00000 0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 -0.00000 0.00000 0.00000 2.11237 A5 2.25113 0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 -0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 -0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 -0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 -0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 -0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 0.00000 1.90273 A17 1.86635 -0.00000 -0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 -0.00000 -0.00000 -0.00000 1.89781 A21 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0.00000 0.00493 D101 -3.10350 -0.00000 -0.00000 0.00000 0.00000 -3.10350 D102 0.03238 -0.00000 -0.00000 0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 -0.00000 0.00000 0.00000 -3.14005 D114 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.266762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706142 2 9 0 -2.014572 10.796676 2.824239 3 9 0 2.463413 9.476735 0.054006 4 8 0 1.049186 8.394201 4.507042 5 7 0 1.083135 11.159734 5.095706 6 7 0 2.108411 10.875184 5.925182 7 7 0 2.701497 12.489257 4.454477 8 7 0 -0.529408 7.361508 6.476531 9 7 0 3.815037 4.264630 11.912756 10 6 0 3.051153 11.699310 5.502491 11 6 0 1.454729 12.114447 4.224614 12 6 0 -0.144499 10.404039 5.144510 13 6 0 -0.084152 9.167636 4.204680 14 6 0 -1.387671 8.321923 4.372473 15 6 0 -1.376571 7.099660 3.447256 16 6 0 -1.519659 7.874145 5.799961 17 6 0 -2.201430 7.296649 8.061839 18 6 0 -0.888155 7.035744 7.764560 19 6 0 3.016163 4.736809 11.211173 20 6 0 0.111803 6.450756 8.664155 21 6 0 -0.089842 6.417459 10.052388 22 6 0 0.857298 5.853085 10.892014 23 6 0 2.034603 5.316313 10.349438 24 6 0 2.251952 5.351326 8.964668 25 6 0 1.295236 5.915007 8.134224 26 6 0 0.062677 9.644583 2.768714 27 6 0 1.203454 9.323687 2.033174 28 6 0 1.350294 9.800755 0.738575 29 6 0 0.393818 10.599934 0.128340 30 6 0 -0.749690 10.926429 0.851602 31 6 0 -0.894275 10.448267 2.144984 32 1 0 4.024246 11.735322 5.973438 33 1 0 0.793844 12.501173 3.462047 34 1 0 0.850298 7.942215 5.352178 35 1 0 -2.242557 8.956605 4.125286 36 1 0 -2.739559 7.104308 8.979502 37 1 0 -0.985696 6.851997 10.484583 38 1 0 0.697512 5.832662 11.965098 39 1 0 3.163969 4.935001 8.549191 40 1 0 1.454680 5.937273 7.061543 41 1 0 1.972485 8.706366 2.480784 42 1 0 0.542981 10.955979 -0.885297 43 1 0 -1.530229 11.547962 0.425600 44 1 0 -0.974825 11.057149 4.873914 45 1 0 -0.276661 10.078846 6.177621 46 1 0 -0.498250 6.482899 3.650947 47 1 0 -2.273617 6.494576 3.601256 48 1 0 -1.346435 7.412662 2.400355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414149 3.858388 5.491483 2.827693 0.000000 6 N 5.917578 5.159554 6.045858 3.047681 1.349144 7 N 7.604054 5.269138 5.338176 4.416150 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351263 9 N 9.344871 12.619552 13.023934 8.918962 10.073624 10 C 7.198127 5.800806 5.913652 3.990306 2.080796 11 C 6.559100 3.966563 5.036759 3.752927 1.344753 12 C 4.052494 3.005826 5.794336 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744795 3.803041 5.648903 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250366 17 C 1.714951 6.302187 9.520448 4.940416 5.874499 18 C 2.541750 6.310324 8.754661 4.026179 5.293019 19 C 8.184144 11.505257 12.134859 7.886120 9.076866 20 C 3.979980 7.583740 9.424505 4.683723 5.987636 21 C 4.700483 8.667656 10.763175 5.996313 6.959436 22 C 6.075093 9.888160 11.540054 6.874734 7.861852 23 C 6.759627 10.151788 11.112556 6.676678 7.915337 24 C 6.290319 9.249860 9.821589 5.529572 7.076199 25 C 4.973019 7.936087 8.907327 4.400387 6.065043 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647218 3.572764 28 C 7.602479 4.082177 1.346350 4.033658 4.571956 29 C 7.848389 3.620348 2.355913 4.946493 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684500 3.622580 32 H 7.992794 6.875014 6.525112 4.707907 3.122795 33 H 6.729542 3.346537 4.852776 4.245519 2.133539 34 H 4.077371 4.769267 5.746958 0.978828 3.236111 35 H 2.858917 2.265074 6.244359 3.361191 4.105572 36 H 2.451072 7.214323 10.600179 6.001776 6.792889 37 H 4.426914 8.677554 11.295244 6.500011 7.202545 38 H 6.776696 10.749518 12.580611 7.893526 8.701433 39 H 7.115673 9.692863 9.658482 5.725150 7.416450 40 H 4.911195 7.321493 7.915233 3.567408 5.592554 41 H 6.561700 4.514862 2.593015 2.248477 3.694289 42 H 8.887209 4.508559 2.599714 5.991349 6.008800 43 H 7.368380 2.559783 4.514116 5.766954 5.365657 44 H 4.108955 2.313025 6.127862 3.364893 2.072417 45 H 3.472622 3.844578 6.735667 2.717855 2.046437 46 H 4.221855 4.646649 5.538275 2.603946 5.144015 47 H 3.518548 4.379374 6.626893 3.933198 5.938422 48 H 4.646043 3.475289 4.927544 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428092 6.389152 0.000000 9 N 9.080916 11.158422 7.616915 0.000000 10 C 1.321595 1.358164 5.708389 9.846292 0.000000 11 C 2.203407 1.322025 5.621242 11.238247 2.086595 12 C 2.430438 3.594993 3.343566 9.958886 3.466709 13 C 3.268514 4.342281 2.936266 9.932652 4.233654 14 C 4.599200 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833220 3.156383 10.327385 6.707125 16 C 4.710076 6.397480 1.304278 8.879968 5.967638 17 C 5.995494 8.000933 2.305009 7.760191 7.315963 18 C 5.206152 7.320045 1.376169 6.856137 6.510296 19 C 8.151403 10.288460 6.471240 1.163345 9.003704 20 C 5.573507 7.803294 2.454857 5.389480 6.795824 21 C 6.460454 8.717506 3.724407 4.831534 7.646265 22 C 7.173297 9.427711 4.867729 3.509034 8.248533 23 C 7.104966 9.308407 5.075074 2.592286 8.078918 24 C 6.306511 8.455410 4.238823 3.509326 7.274771 25 C 5.490399 7.664129 2.858258 4.832229 6.592984 26 C 3.957613 4.230525 4.394417 11.253337 4.541634 27 C 4.286469 4.257661 5.157167 11.402655 4.592792 28 C 5.350704 4.781394 6.512092 12.711646 5.402993 29 C 6.051361 5.254559 7.186047 13.809897 6.095208 30 C 5.823451 5.228177 6.663108 13.695452 6.055950 31 C 4.846470 4.735924 5.331370 12.482962 5.329575 32 H 2.100616 2.150656 6.333965 9.546230 1.081663 33 H 3.230938 2.150396 6.103628 12.181245 3.146719 34 H 3.242451 4.990831 1.872159 8.084274 4.356847 35 H 5.084437 6.085366 3.317765 10.924915 6.119028 36 H 6.859387 8.892616 3.348997 7.722077 8.169210 37 H 6.822586 9.040812 4.065991 5.637480 8.038273 38 H 7.993638 10.234043 5.828127 3.490047 9.040048 39 H 6.579164 8.605077 4.881075 3.490968 7.419635 40 H 5.108978 7.160995 2.511432 5.648299 6.179033 41 H 4.072607 4.328648 4.902459 10.587073 4.387705 42 H 6.988542 5.960144 8.262369 14.807790 6.902703 43 H 6.628554 5.918226 7.425753 14.614155 6.840088 44 H 3.262609 3.967645 4.052720 10.891574 4.125043 45 H 2.527143 4.201040 2.745388 9.134488 3.762453 46 H 5.590975 6.852764 2.959197 9.580326 6.575517 47 H 6.617593 7.836833 3.472901 10.541603 7.684864 48 H 6.029049 6.810065 4.157567 11.271055 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324492 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413767 2.953142 2.505738 1.501881 2.481033 17 C 7.162610 4.732615 4.781332 3.914692 4.691863 18 C 6.619180 4.331639 4.226598 3.661970 4.345314 19 C 10.280060 8.883225 8.850713 8.889016 9.228087 20 C 7.320545 5.299249 5.225587 4.916119 5.463733 21 C 8.294838 6.323218 6.462136 6.129664 6.763789 22 C 9.166013 7.399229 7.522833 7.323896 7.872010 23 C 9.168661 7.597678 7.555122 7.514636 7.902946 24 C 8.297197 6.772480 6.532923 6.569592 6.831155 25 C 7.331000 5.582351 5.284282 5.209799 5.523553 26 C 3.187112 2.502819 1.520209 2.534755 3.001414 27 C 3.557230 3.558728 2.529371 3.631773 3.688150 28 C 4.185277 4.691547 3.804255 4.784204 4.697729 29 C 4.494301 5.048774 4.347008 5.135728 5.138229 30 C 4.200959 4.366715 3.844401 4.425720 4.666321 31 C 3.552300 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552468 33 H 1.080664 2.847655 3.526308 4.801460 5.821277 34 H 4.363973 2.663330 1.921355 2.472348 3.049193 35 H 4.863308 2.745129 2.170150 1.093048 2.158217 36 H 8.080997 5.685924 5.840157 4.953272 5.697675 37 H 8.534417 6.468462 6.753677 6.299219 7.052524 38 H 9.997464 8.253901 8.482755 8.257866 8.857807 39 H 8.553824 7.242112 6.880426 7.045114 7.164635 40 H 6.797474 5.117069 4.578747 4.582206 4.736053 41 H 3.863164 3.802519 2.722929 3.875169 3.838196 42 H 5.318319 6.093918 5.431328 6.189492 6.109573 43 H 4.864503 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181710 2.753122 4.188108 46 H 5.988118 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507581 2.172296 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716804 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217407 5.715645 10.202178 6.705160 27 C 4.868799 7.214355 6.516003 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524011 12.809454 9.495017 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513985 6.830118 6.574570 11.406491 7.713097 32 H 6.758229 7.926050 7.030351 8.799391 7.104492 33 H 5.676930 7.564180 7.156232 11.192542 8.008412 34 H 2.412849 4.131835 3.108616 7.020927 3.706618 35 H 2.121047 4.272423 4.332254 9.781135 5.694175 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647090 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359453 5.080235 4.953286 9.799772 6.063460 45 H 2.558980 3.872419 3.486082 8.044669 4.415517 46 H 2.756284 4.797810 4.168870 8.518037 5.050293 47 H 2.702955 4.532696 4.421026 9.433046 5.596883 48 H 3.435156 5.726856 5.396924 10.189355 6.502839 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968030 8.999716 8.949290 7.849511 6.649635 27 C 8.627084 9.520711 9.268770 8.057580 6.989302 28 C 10.013381 10.905020 10.627661 9.395691 8.354502 29 C 10.780249 11.773023 11.622378 10.444196 9.319618 30 C 10.267457 11.363586 11.376931 10.291426 9.073735 31 C 8.911877 10.034651 10.110802 9.076652 7.824027 32 H 7.864046 8.295942 8.019459 7.269380 6.781781 33 H 9.012496 9.970231 10.029848 9.139213 8.090626 34 H 5.029982 5.920666 5.768062 4.661268 3.470926 35 H 6.797940 8.064090 8.383668 7.524511 6.151333 36 H 2.940042 4.261530 5.278851 5.290401 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174441 8.951740 8.568082 7.305829 6.341273 42 H 11.858819 12.839134 12.658990 11.461000 10.359974 43 H 11.003265 12.152273 12.248430 11.207982 9.956723 44 H 7.009031 8.164342 8.484999 7.726756 6.498033 45 H 5.334274 6.431829 6.740009 6.042429 4.861761 46 H 6.414790 7.393729 7.255760 6.089310 4.861983 47 H 6.811162 7.960483 8.092406 7.110133 5.798312 48 H 7.818125 8.910499 8.888983 7.764515 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507765 5.412811 6.188405 6.973828 7.048260 33 H 3.029096 3.507974 3.875461 3.858541 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101934 36 H 7.271823 8.290022 9.587001 10.019008 9.199507 37 H 8.272380 9.073475 10.446851 11.099634 10.461884 38 H 9.975331 10.539750 11.925045 12.764323 12.310590 39 H 8.075400 8.097077 9.379269 10.520263 10.510319 40 H 5.840395 6.067570 7.410622 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977385 4.907721 4.960111 4.030727 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330048 3.685520 4.786145 5.491313 5.257804 47 H 4.009232 4.748976 5.679656 6.002526 5.433623 48 H 2.665099 3.207612 3.966969 4.283600 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364386 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428309 4.984733 4.935573 0.000000 35 H 2.822147 7.099982 4.714189 3.478506 0.000000 36 H 7.829289 8.731080 8.488427 5.171715 5.219332 37 H 9.082424 8.324471 9.186728 5.558870 6.815404 38 H 10.966869 9.044807 10.806488 6.942929 8.936760 39 H 9.374396 7.322495 9.420376 4.961582 8.060692 40 H 7.073840 6.434595 7.515176 2.703146 5.604243 41 H 3.371245 5.057957 4.092999 3.176183 4.531400 42 H 3.392061 7.731029 4.620601 6.934213 6.071463 43 H 2.137768 7.852757 3.940804 6.552824 4.572769 44 H 2.797191 5.163291 2.684541 3.641788 2.565127 45 H 4.096349 4.613394 3.793151 2.552760 3.055528 46 H 4.260152 7.309916 6.158312 2.615794 3.063792 47 H 4.433394 8.529697 6.745955 3.862672 2.517371 48 H 3.079701 7.765083 5.621470 3.717436 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732143 9.991794 7.243507 5.377672 42 H 11.087141 12.184157 13.834916 11.494838 9.443033 43 H 9.714823 11.114484 13.068569 11.478653 9.188322 44 H 5.966162 7.011635 8.965314 8.253361 6.074648 45 H 4.771192 5.428186 7.243892 6.627324 4.575095 46 H 5.814044 6.860935 8.424830 6.308775 3.967848 47 H 5.432716 7.011896 8.900539 7.515430 5.117067 48 H 6.732091 8.111672 9.907494 8.018150 5.634687 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956717 4.509642 0.000000 45 H 4.539710 7.164216 6.067576 1.773178 0.000000 46 H 3.523864 6.455239 6.092840 4.758837 4.400456 47 H 4.916997 6.925785 6.014493 4.911577 4.844840 48 H 3.563056 5.188496 4.586299 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715204944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171145669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000008 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2355 79. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000249 -0.000003027 -0.000001932 2 9 -0.000000511 -0.000001591 -0.000000907 3 9 0.000002089 0.000002649 0.000001315 4 8 0.000000665 0.000000740 0.000000374 5 7 -0.000001953 0.000000832 0.000000744 6 7 -0.000002271 0.000001426 0.000001375 7 7 -0.000002973 0.000002184 0.000001830 8 7 0.000000396 -0.000000910 -0.000000626 9 7 0.000000119 0.000001955 0.000001219 10 6 -0.000002684 0.000002237 0.000002061 11 6 -0.000002392 0.000001081 0.000001065 12 6 -0.000001453 -0.000000359 0.000000009 13 6 0.000000077 -0.000000150 -0.000000181 14 6 0.000000785 -0.000001297 -0.000000941 15 6 0.000002292 -0.000001182 -0.000001165 16 6 0.000000395 -0.000001619 -0.000001086 17 6 -0.000000273 -0.000002540 -0.000001534 18 6 0.000000040 -0.000001420 -0.000000892 19 6 0.000000171 0.000001343 0.000000947 20 6 0.000000028 -0.000000667 -0.000000476 21 6 -0.000000688 -0.000001122 -0.000000581 22 6 -0.000000752 -0.000000337 -0.000000115 23 6 0.000000057 0.000000702 0.000000376 24 6 0.000000786 0.000001080 0.000000484 25 6 0.000000732 0.000000473 0.000000152 26 6 0.000000517 0.000000206 0.000000034 27 6 0.000001130 0.000001258 0.000000614 28 6 0.000001511 0.000001578 0.000000719 29 6 0.000001128 0.000000867 0.000000360 30 6 0.000000432 -0.000000208 -0.000000223 31 6 0.000000195 -0.000000528 -0.000000333 32 1 -0.000002965 0.000003052 0.000002510 33 1 -0.000002254 0.000000676 0.000000916 34 1 0.000000557 0.000000471 0.000000185 35 1 0.000000368 -0.000001956 -0.000001311 36 1 -0.000000719 -0.000003133 -0.000001876 37 1 -0.000001305 -0.000001892 -0.000000966 38 1 -0.000001226 -0.000000696 -0.000000214 39 1 0.000001380 0.000001912 0.000000974 40 1 0.000001331 0.000000682 0.000000211 41 1 0.000001460 0.000001853 0.000000908 42 1 0.000001371 0.000001158 0.000000486 43 1 0.000000162 -0.000000801 -0.000000549 44 1 -0.000001807 -0.000000983 -0.000000298 45 1 -0.000001713 -0.000000701 -0.000000096 46 1 0.000002698 -0.000000417 -0.000000771 47 1 0.000002723 -0.000001925 -0.000001714 48 1 0.000002589 -0.000000951 -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 0.000000119 RMS 0.000000025 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 98 DE= 4.55D-11 DEPred=-2.27D-12 R=-2.01D+01 Trust test=-2.01D+01 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00298 0.00341 0.00469 0.00700 Eigenvalues --- 0.00874 0.00966 0.01511 0.01616 0.01657 Eigenvalues --- 0.01811 0.01906 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02288 0.02310 0.02440 Eigenvalues --- 0.02494 0.02617 0.02996 0.03409 0.04689 Eigenvalues --- 0.04848 0.04898 0.05284 0.05527 0.05569 Eigenvalues --- 0.05637 0.06069 0.06481 0.06729 0.07280 Eigenvalues --- 0.07380 0.08494 0.08499 0.09359 0.12766 Eigenvalues --- 0.15199 0.15696 0.15818 0.15921 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16043 0.16113 0.16174 0.17081 0.18554 Eigenvalues --- 0.19377 0.20703 0.21411 0.22011 0.22128 Eigenvalues --- 0.22691 0.22976 0.23427 0.23761 0.23972 Eigenvalues --- 0.24394 0.24740 0.24959 0.24996 0.25082 Eigenvalues --- 0.25215 0.25578 0.25833 0.26102 0.27944 Eigenvalues --- 0.28103 0.29653 0.29918 0.30284 0.30706 Eigenvalues --- 0.31913 0.33776 0.34388 0.34473 0.34596 Eigenvalues --- 0.34612 0.34847 0.34901 0.35005 0.35304 Eigenvalues --- 0.35365 0.35390 0.35417 0.35431 0.35458 Eigenvalues --- 0.35671 0.35922 0.36065 0.36764 0.37229 Eigenvalues --- 0.41035 0.41461 0.42290 0.42366 0.42903 Eigenvalues --- 0.43031 0.43797 0.45381 0.46332 0.46612 Eigenvalues --- 0.46868 0.47006 0.47253 0.47388 0.47802 Eigenvalues --- 0.48231 0.48389 0.49501 0.51780 0.52257 Eigenvalues --- 0.53314 0.54226 0.54962 0.56132 0.59537 Eigenvalues --- 0.63976 0.67622 1.25888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.24016575D-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= 2.39731500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08252 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 0.00000 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0.00000 0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.181814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706139 2 9 0 -2.014574 10.796678 2.824240 3 9 0 2.463406 9.476733 0.053999 4 8 0 1.049185 8.394202 4.507038 5 7 0 1.083137 11.159727 5.095711 6 7 0 2.108403 10.875180 5.925201 7 7 0 2.701512 12.489240 4.454492 8 7 0 -0.529408 7.361509 6.476528 9 7 0 3.815041 4.264641 11.912757 10 6 0 3.051153 11.699299 5.502516 11 6 0 1.454745 12.114433 4.224617 12 6 0 -0.144500 10.404039 5.144508 13 6 0 -0.084154 9.167636 4.204677 14 6 0 -1.387672 8.321923 4.372471 15 6 0 -1.376574 7.099660 3.447252 16 6 0 -1.519660 7.874144 5.799958 17 6 0 -2.201429 7.296648 8.061837 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016167 4.736818 11.211173 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089843 6.417459 10.052386 22 6 0 0.857299 5.853087 10.892012 23 6 0 2.034606 5.316321 10.349437 24 6 0 2.251957 5.351337 8.964668 25 6 0 1.295241 5.915015 8.134224 26 6 0 0.062674 9.644584 2.768711 27 6 0 1.203450 9.323686 2.033170 28 6 0 1.350288 9.800754 0.738570 29 6 0 0.393812 10.599935 0.128337 30 6 0 -0.749695 10.926431 0.851601 31 6 0 -0.894278 10.448269 2.144983 32 1 0 4.024240 11.735310 5.973473 33 1 0 0.793869 12.501157 3.462040 34 1 0 0.850298 7.942217 5.352175 35 1 0 -2.242559 8.956605 4.125285 36 1 0 -2.739558 7.104306 8.979500 37 1 0 -0.985699 6.851993 10.484580 38 1 0 0.697511 5.832663 11.965096 39 1 0 3.163977 4.935015 8.549191 40 1 0 1.454686 5.937282 7.061543 41 1 0 1.972480 8.706364 2.480778 42 1 0 0.542974 10.955980 -0.885300 43 1 0 -1.530234 11.547965 0.425600 44 1 0 -0.974822 11.057152 4.873909 45 1 0 -0.276669 10.078844 6.177618 46 1 0 -0.498253 6.482900 3.650942 47 1 0 -2.273620 6.494577 3.601254 48 1 0 -1.346440 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622066 4.241499 4.795982 0.000000 5 N 5.414147 3.858393 5.491490 2.827688 0.000000 6 N 5.917568 5.159560 6.045882 3.047684 1.349144 7 N 7.604052 5.269151 5.338186 4.416139 2.190411 8 N 2.553796 5.229275 7.394592 2.727142 4.351255 9 N 9.344871 12.619551 13.023937 8.918963 10.073610 10 C 7.198119 5.800817 5.913677 3.990304 2.080796 11 C 6.559103 3.966574 5.036756 3.752914 1.344753 12 C 4.052495 3.005825 5.794337 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900304 2.441640 3.831594 15 C 3.744794 3.803042 5.648901 2.946742 5.025111 16 C 1.735309 4.200125 7.172806 2.922510 4.250362 17 C 1.714952 6.302186 9.520447 4.940416 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293011 19 C 8.184144 11.505255 12.134861 7.886121 9.076852 20 C 3.979980 7.583738 9.424505 4.683723 5.987625 21 C 4.700483 8.667655 10.763177 5.996314 6.959427 22 C 6.075093 9.888159 11.540057 6.874735 7.861841 23 C 6.759627 10.151787 11.112558 6.676679 7.915323 24 C 6.290319 9.249859 9.821589 5.529571 7.076183 25 C 4.973019 7.936085 8.907327 4.400385 6.065028 26 C 5.254782 2.375997 3.627857 2.357634 2.958367 27 C 6.423553 3.626454 2.351176 2.647218 3.572769 28 C 7.602478 4.082177 1.346350 4.033659 4.571964 29 C 7.848388 3.620348 2.355913 4.946493 5.046121 30 C 6.926491 2.346925 3.614112 4.796912 4.628841 31 C 5.593850 1.355670 4.073099 3.684500 3.622587 32 H 7.992782 6.875025 6.525147 4.707907 3.122795 33 H 6.729550 3.346549 4.852755 4.245502 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236103 35 H 2.858916 2.265075 6.244357 3.361191 4.105573 36 H 2.451071 7.214322 10.600179 6.001776 6.792882 37 H 4.426913 8.677554 11.295247 6.500013 7.202539 38 H 6.776695 10.749517 12.580614 7.893528 8.701424 39 H 7.115673 9.692861 9.658483 5.725148 7.416432 40 H 4.911196 7.321491 7.915232 3.567405 5.592537 41 H 6.561699 4.514862 2.593015 2.248477 3.694292 42 H 8.887208 4.508560 2.599714 5.991349 6.008809 43 H 7.368380 2.559783 4.514116 5.766954 5.365666 44 H 4.108963 2.313023 6.127859 3.364892 2.072417 45 H 3.472618 3.844573 6.735670 2.717857 2.046437 46 H 4.221854 4.646649 5.538272 2.603947 5.144013 47 H 3.518545 4.379375 6.626891 3.933199 5.938422 48 H 4.646042 3.475290 4.927543 3.337748 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428080 6.389139 0.000000 9 N 9.080895 11.158391 7.616915 0.000000 10 C 1.321595 1.358164 5.708375 9.846261 0.000000 11 C 2.203407 1.322025 5.621233 11.238226 2.086596 12 C 2.430438 3.594993 3.343564 9.958884 3.466709 13 C 3.268518 4.342280 2.936266 9.932652 4.233657 14 C 4.599199 5.839066 2.466996 10.019265 5.690944 15 C 5.704370 6.833219 3.156385 10.327389 6.707127 16 C 4.710068 6.397475 1.304278 8.879969 5.967630 17 C 5.995478 8.000924 2.305009 7.760191 7.315947 18 C 5.206135 7.320030 1.376169 6.856137 6.510277 19 C 8.151381 10.288430 6.471241 1.163345 9.003673 20 C 5.573488 7.803274 2.454857 5.389480 6.795800 21 C 6.460435 8.717488 3.724407 4.831534 7.646242 22 C 7.173276 9.427689 4.867729 3.509034 8.248507 23 C 7.104944 9.308379 5.075075 2.592286 8.078888 24 C 6.306490 8.455380 4.238823 3.509326 7.274740 25 C 5.490378 7.664102 2.858258 4.832229 6.592955 26 C 3.957626 4.230531 4.394417 11.253338 4.541646 27 C 4.286488 4.257666 5.157167 11.402657 4.592810 28 C 5.350725 4.781405 6.512092 12.711648 5.403017 29 C 6.051381 5.254576 7.186047 13.809899 6.095232 30 C 5.823466 5.228195 6.663107 13.695452 6.055970 31 C 4.846482 4.735937 5.331369 12.482961 5.329589 32 H 2.100616 2.150657 6.333949 9.546191 1.081664 33 H 3.230938 2.150396 6.103621 12.181227 3.146720 34 H 3.242446 4.990817 1.872159 8.084274 4.356838 35 H 5.084436 6.085369 3.317765 10.924915 6.119029 36 H 6.859369 8.892606 3.348997 7.722076 8.169193 37 H 6.822568 9.040799 4.065992 5.637480 8.038253 38 H 7.993618 10.234023 5.828128 3.490047 9.040022 39 H 6.579143 8.605043 4.881075 3.490968 7.419603 40 H 5.108958 7.160966 2.511432 5.648299 6.179006 41 H 4.072626 4.328647 4.902459 10.587075 4.387721 42 H 6.988563 5.960164 8.262369 14.807792 6.902729 43 H 6.628569 5.918246 7.425753 14.614155 6.840108 44 H 3.262607 3.967646 4.052723 10.891573 4.125042 45 H 2.527139 4.201039 2.745385 9.134488 3.762451 46 H 5.590978 6.852760 2.959200 9.580332 6.575518 47 H 6.617593 7.836832 3.472903 10.541608 7.684864 48 H 6.029056 6.810069 4.157568 11.271059 6.880224 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324488 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732615 4.781332 3.914692 4.691863 18 C 6.619172 4.331637 4.226598 3.661970 4.345315 19 C 10.280040 8.883222 8.850713 8.889017 9.228090 20 C 7.320531 5.299247 5.225586 4.916119 5.463735 21 C 8.294828 6.323217 6.462137 6.129664 6.763791 22 C 9.166000 7.399227 7.522833 7.323897 7.872012 23 C 9.168643 7.597675 7.555121 7.514636 7.902949 24 C 8.297175 6.772476 6.532922 6.569593 6.831160 25 C 7.330980 5.582346 5.284280 5.209800 5.523557 26 C 3.187111 2.502819 1.520209 2.534755 3.001414 27 C 3.557226 3.558729 2.529371 3.631773 3.688149 28 C 4.185277 4.691549 3.804255 4.784203 4.697727 29 C 4.494306 5.048775 4.347008 5.135727 5.138228 30 C 4.200969 4.366715 3.844401 4.425720 4.666321 31 C 3.552307 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157566 6.595697 7.552472 33 H 1.080664 2.847655 3.526300 4.801459 5.821272 34 H 4.363959 2.663328 1.921355 2.472349 3.049195 35 H 4.863312 2.745128 2.170150 1.093048 2.158217 36 H 8.080994 5.685923 5.840157 4.953272 5.697675 37 H 8.534412 6.468463 6.753678 6.299219 7.052525 38 H 9.997453 8.253901 8.482756 8.257867 8.857808 39 H 8.553798 7.242107 6.880424 7.045115 7.164640 40 H 6.797451 5.117063 4.578744 4.582206 4.736058 41 H 3.863154 3.802521 2.722929 3.875167 3.838195 42 H 5.318326 6.093918 5.431328 6.189491 6.109572 43 H 4.864516 5.049447 4.694522 5.099555 5.379722 44 H 2.728043 1.090511 2.193497 2.811292 4.225931 45 H 3.309929 1.091117 2.181710 2.753118 4.188105 46 H 5.988111 4.210845 2.772348 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263866 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760433 2.481915 3.717170 1.402986 26 C 3.850545 6.217407 5.715645 10.202179 6.705160 27 C 4.868798 7.214355 6.516002 10.419263 7.308580 28 C 6.129117 8.515602 7.875303 11.751341 8.693168 29 C 6.577127 8.977048 8.524010 12.809455 9.495017 30 C 5.864771 8.201850 7.933824 12.641746 9.044876 31 C 4.513985 6.830118 6.574570 11.406491 7.713097 32 H 6.758220 7.926030 7.030328 8.799353 7.104463 33 H 5.676930 7.564182 7.156227 11.192525 8.008402 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746890 2.727967 4.584412 2.163205 38 H 6.862391 5.077651 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026865 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236387 9.647092 6.839884 42 H 7.644923 10.048568 9.603978 13.824591 10.567638 43 H 6.510054 8.765632 8.639022 13.542159 9.826065 44 H 3.359458 5.080240 4.953289 9.799772 6.063462 45 H 2.558976 3.872415 3.486079 8.044668 4.415515 46 H 2.756285 4.797811 4.168872 8.518042 5.050297 47 H 2.702955 4.532696 4.421027 9.433050 5.596885 48 H 3.435156 5.726856 5.396925 10.189360 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968031 8.999716 8.949290 7.849510 6.649634 27 C 8.627085 9.520712 9.268771 8.057580 6.989301 28 C 10.013382 10.905021 10.627662 9.395691 8.354501 29 C 10.780249 11.773023 11.622378 10.444196 9.319617 30 C 10.267457 11.363586 11.376931 10.291425 9.073734 31 C 8.911877 10.034651 10.110802 9.076651 7.824026 32 H 7.864016 8.295908 8.019423 7.269343 6.781749 33 H 9.012491 9.970222 10.029833 9.139194 8.090608 34 H 5.029983 5.920667 5.768062 4.661267 3.470924 35 H 6.797939 8.064089 8.383668 7.524510 6.151332 36 H 2.940040 4.261529 5.278850 5.290401 4.290514 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174443 8.951742 8.568084 7.305830 6.341273 42 H 11.858820 12.839135 12.658991 11.460999 10.359973 43 H 11.003265 12.152272 12.248429 11.207981 9.956722 44 H 7.009035 8.164345 8.484999 7.726755 6.498032 45 H 5.334274 6.431828 6.740007 6.042427 4.861757 46 H 6.414793 7.393733 7.255765 6.089316 4.861988 47 H 6.811163 7.960485 8.092409 7.110138 5.798317 48 H 7.818126 8.910501 8.888987 7.764520 6.488352 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507780 5.412834 6.188435 6.973858 7.048284 33 H 3.029086 3.507955 3.875444 3.858532 3.417125 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101933 36 H 7.271823 8.290021 9.587001 10.019007 9.199506 37 H 8.272381 9.073477 10.446853 11.099635 10.461884 38 H 9.975332 10.539752 11.925047 12.764324 12.310591 39 H 8.075399 8.097076 9.379269 10.520262 10.510318 40 H 5.840393 6.067568 7.410621 8.422299 8.265245 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465139 5.683974 6.108591 5.413743 46 H 3.330048 3.685519 4.786144 5.491312 5.257804 47 H 4.009232 4.748975 5.679654 6.002525 5.433623 48 H 2.665100 3.207611 3.966968 4.283600 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364403 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984724 4.935558 0.000000 35 H 2.822147 7.099984 4.714195 3.478507 0.000000 36 H 7.829288 8.731057 8.488431 5.171716 5.219331 37 H 9.082424 8.324444 9.186729 5.558872 6.815404 38 H 10.966869 9.044774 10.806482 6.942930 8.936759 39 H 9.374394 7.322458 9.420351 4.961580 8.060692 40 H 7.073838 6.434565 7.515154 2.703143 5.604243 41 H 3.371245 5.057979 4.092976 3.176183 4.531399 42 H 3.392061 7.731063 4.620594 6.934213 6.071462 43 H 2.137768 7.852781 3.940812 6.552824 4.572769 44 H 2.797188 5.163290 2.684547 3.641789 2.565130 45 H 4.096347 4.613391 3.793154 2.552761 3.055522 46 H 4.260152 7.309919 6.158302 2.615797 3.063792 47 H 4.433394 8.529698 6.745953 3.862674 2.517371 48 H 3.079702 7.765093 5.621465 3.717438 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726976 2.462551 0.000000 39 H 6.304182 4.963904 4.307857 0.000000 40 H 4.757329 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732146 9.991797 7.243506 5.377670 42 H 11.087140 12.184159 13.834917 11.494838 9.443032 43 H 9.714822 11.114484 13.068569 11.478652 9.188321 44 H 5.966168 7.011641 8.965318 8.253358 6.074645 45 H 4.771188 5.428187 7.243893 6.627321 4.575090 46 H 5.814045 6.860936 8.424834 6.308781 3.967855 47 H 5.432715 7.011895 8.900540 7.515436 5.117074 48 H 6.732091 8.111673 9.907496 8.018156 5.634692 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509638 0.000000 45 H 4.539714 7.164216 6.067574 1.773178 0.000000 46 H 3.523862 6.455237 6.092840 4.758839 4.400456 47 H 4.916995 6.925784 6.014493 4.911580 4.844836 48 H 3.563055 5.188495 4.586299 4.420281 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716780620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172721466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3230 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2916 909. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000243 -0.000002996 -0.000001892 2 9 -0.000000450 -0.000001590 -0.000000971 3 9 0.000002178 0.000002629 0.000001258 4 8 0.000000599 0.000000775 0.000000367 5 7 -0.000001929 0.000000586 0.000000997 6 7 -0.000002469 0.000001499 0.000001101 7 7 -0.000002536 0.000002329 0.000001855 8 7 0.000000330 -0.000000873 -0.000000655 9 7 0.000000147 0.000001938 0.000001251 10 6 -0.000002704 0.000002249 0.000001994 11 6 -0.000002633 0.000000914 0.000001314 12 6 -0.000001350 -0.000000257 0.000000016 13 6 0.000000120 -0.000000099 -0.000000173 14 6 0.000000752 -0.000001305 -0.000000947 15 6 0.000002266 -0.000001110 -0.000001145 16 6 0.000000439 -0.000001672 -0.000001106 17 6 -0.000000352 -0.000002561 -0.000001547 18 6 0.000000090 -0.000001411 -0.000000876 19 6 0.000000072 0.000001409 0.000000825 20 6 -0.000000002 -0.000000669 -0.000000446 21 6 -0.000000697 -0.000001065 -0.000000606 22 6 -0.000000682 -0.000000396 -0.000000112 23 6 0.000000081 0.000000674 0.000000450 24 6 0.000000799 0.000001084 0.000000520 25 6 0.000000738 0.000000416 0.000000130 26 6 0.000000551 0.000000158 -0.000000032 27 6 0.000001115 0.000001276 0.000000639 28 6 0.000001424 0.000001578 0.000000826 29 6 0.000001148 0.000000885 0.000000295 30 6 0.000000423 -0.000000199 -0.000000167 31 6 0.000000131 -0.000000582 -0.000000310 32 1 -0.000002990 0.000003063 0.000002466 33 1 -0.000002288 0.000000755 0.000000832 34 1 0.000000562 0.000000447 0.000000179 35 1 0.000000367 -0.000001990 -0.000001333 36 1 -0.000000709 -0.000003153 -0.000001872 37 1 -0.000001285 -0.000001899 -0.000000964 38 1 -0.000001229 -0.000000694 -0.000000218 39 1 0.000001371 0.000001918 0.000000985 40 1 0.000001333 0.000000697 0.000000216 41 1 0.000001451 0.000001860 0.000000901 42 1 0.000001369 0.000001163 0.000000474 43 1 0.000000147 -0.000000797 -0.000000549 44 1 -0.000001823 -0.000001066 -0.000000276 45 1 -0.000001694 -0.000000602 -0.000000131 46 1 0.000002725 -0.000000430 -0.000000763 47 1 0.000002736 -0.000001929 -0.000001728 48 1 0.000002598 -0.000000959 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000034 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= -8.64D-12 DEPred=-2.18D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00302 0.00342 0.00473 0.00713 Eigenvalues --- 0.00877 0.00965 0.01501 0.01615 0.01656 Eigenvalues --- 0.01812 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02288 0.02309 0.02437 Eigenvalues --- 0.02494 0.02633 0.02994 0.03410 0.04688 Eigenvalues --- 0.04840 0.04902 0.05283 0.05515 0.05568 Eigenvalues --- 0.05636 0.06064 0.06460 0.06735 0.07282 Eigenvalues --- 0.07377 0.08478 0.08510 0.09356 0.12769 Eigenvalues --- 0.15264 0.15686 0.15822 0.15928 0.15987 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16021 Eigenvalues --- 0.16043 0.16103 0.16180 0.17116 0.18563 Eigenvalues --- 0.19247 0.20718 0.21386 0.22005 0.22130 Eigenvalues --- 0.22653 0.22970 0.23441 0.23746 0.23992 Eigenvalues --- 0.24379 0.24730 0.24953 0.24995 0.25077 Eigenvalues --- 0.25200 0.25571 0.25833 0.26100 0.27922 Eigenvalues --- 0.28070 0.29670 0.29915 0.30267 0.30693 Eigenvalues --- 0.31888 0.33768 0.34366 0.34471 0.34578 Eigenvalues --- 0.34603 0.34848 0.34900 0.35005 0.35302 Eigenvalues --- 0.35364 0.35391 0.35416 0.35430 0.35459 Eigenvalues --- 0.35671 0.35922 0.36069 0.36768 0.37233 Eigenvalues --- 0.40955 0.41457 0.42285 0.42346 0.42920 Eigenvalues --- 0.43082 0.43797 0.45381 0.46302 0.46617 Eigenvalues --- 0.46873 0.47016 0.47251 0.47453 0.47805 Eigenvalues --- 0.48247 0.48427 0.49515 0.51587 0.52289 Eigenvalues --- 0.53430 0.54189 0.54771 0.56093 0.59440 Eigenvalues --- 0.64013 0.67735 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.01635895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43313829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 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0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.465515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984132 6.706139 2 9 0 -2.014573 10.796677 2.824240 3 9 0 2.463409 9.476738 0.054002 4 8 0 1.049185 8.394200 4.507037 5 7 0 1.083137 11.159727 5.095710 6 7 0 2.108409 10.875176 5.925190 7 7 0 2.701505 12.489247 4.454488 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815038 4.264640 11.912759 10 6 0 3.051155 11.699300 5.502504 11 6 0 1.454737 12.114440 4.224619 12 6 0 -0.144499 10.404036 5.144510 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321921 4.372470 15 6 0 -1.376572 7.099658 3.447252 16 6 0 -1.519659 7.874142 5.799958 17 6 0 -2.201429 7.296649 8.061837 18 6 0 -0.888154 7.035744 7.764558 19 6 0 3.016165 4.736817 11.211175 20 6 0 0.111804 6.450758 8.664154 21 6 0 -0.089842 6.417462 10.052387 22 6 0 0.857299 5.853091 10.892013 23 6 0 2.034604 5.316320 10.349439 24 6 0 2.251954 5.351331 8.964669 25 6 0 1.295238 5.915010 8.134224 26 6 0 0.062675 9.644584 2.768712 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350290 9.800758 0.738572 29 6 0 0.393814 10.599938 0.128339 30 6 0 -0.749694 10.926432 0.851603 31 6 0 -0.894277 10.448268 2.144985 32 1 0 4.024245 11.735309 5.973454 33 1 0 0.793855 12.501167 3.462050 34 1 0 0.850299 7.942214 5.352174 35 1 0 -2.242558 8.956603 4.125284 36 1 0 -2.739558 7.104309 8.979500 37 1 0 -0.985697 6.852000 10.484581 38 1 0 0.697512 5.832669 11.965098 39 1 0 3.163972 4.935006 8.549193 40 1 0 1.454682 5.937274 7.061543 41 1 0 1.972482 8.706366 2.480779 42 1 0 0.542976 10.955984 -0.885298 43 1 0 -1.530233 11.547966 0.425602 44 1 0 -0.974823 11.057148 4.873914 45 1 0 -0.276664 10.078840 6.177620 46 1 0 -0.498251 6.482898 3.650941 47 1 0 -2.273618 6.494575 3.601253 48 1 0 -1.346437 7.412662 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622066 4.241499 4.795982 0.000000 5 N 5.414146 3.858392 5.491487 2.827690 0.000000 6 N 5.917572 5.159557 6.045867 3.047680 1.349144 7 N 7.604051 5.269145 5.338181 4.416145 2.190412 8 N 2.553796 5.229275 7.394593 2.727143 4.351258 9 N 9.344871 12.619550 13.023939 8.918964 10.073613 10 C 7.198121 5.800812 5.913662 3.990303 2.080796 11 C 6.559099 3.966569 5.036759 3.752921 1.344753 12 C 4.052492 3.005826 5.794337 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900304 2.441639 3.831594 15 C 3.744795 3.803043 5.648903 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250363 17 C 1.714952 6.302184 9.520448 4.940416 5.874492 18 C 2.541750 6.310322 8.754662 4.026180 5.293012 19 C 8.184144 11.505255 12.134863 7.886122 9.076854 20 C 3.979980 7.583737 9.424507 4.683724 5.987627 21 C 4.700482 8.667653 10.763176 5.996314 6.959426 22 C 6.075093 9.888157 11.540057 6.874735 7.861840 23 C 6.759627 10.151786 11.112560 6.676680 7.915325 24 C 6.290319 9.249859 9.821593 5.529573 7.076188 25 C 4.973019 7.936086 8.907330 4.400388 6.065033 26 C 5.254781 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033658 4.571960 29 C 7.848387 3.620348 2.355913 4.946493 5.046118 30 C 6.926490 2.346925 3.614112 4.796912 4.628838 31 C 5.593848 1.355670 4.073099 3.684499 3.622584 32 H 7.992787 6.875020 6.525126 4.707905 3.122795 33 H 6.729544 3.346544 4.852770 4.245512 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236106 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214319 10.600179 6.001776 6.792881 37 H 4.426913 8.677550 11.295245 6.500012 7.202536 38 H 6.776695 10.749514 12.580614 7.893527 8.701422 39 H 7.115674 9.692863 9.658488 5.725152 7.416439 40 H 4.911196 7.321493 7.915237 3.567410 5.592545 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887208 4.508560 2.599714 5.991349 6.008805 43 H 7.368378 2.559783 4.514116 5.766954 5.365663 44 H 4.108956 2.313026 6.127861 3.364892 2.072417 45 H 3.472618 3.844577 6.735668 2.717855 2.046437 46 H 4.221856 4.646649 5.538274 2.603945 5.144013 47 H 3.518548 4.379376 6.626893 3.933198 5.938422 48 H 4.646043 3.475290 4.927544 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428084 6.389145 0.000000 9 N 9.080900 11.158402 7.616915 0.000000 10 C 1.321595 1.358164 5.708380 9.846271 0.000000 11 C 2.203407 1.322025 5.621237 11.238232 2.086595 12 C 2.430438 3.594993 3.343564 9.958881 3.466709 13 C 3.268515 4.342281 2.936266 9.932652 4.233655 14 C 4.599198 5.839066 2.466996 10.019265 5.690943 15 C 5.704367 6.833220 3.156385 10.327389 6.707124 16 C 4.710071 6.397477 1.304278 8.879969 5.967634 17 C 5.995483 8.000925 2.305009 7.760191 7.315952 18 C 5.206141 7.320035 1.376169 6.856137 6.510284 19 C 8.151386 10.288440 6.471241 1.163345 9.003683 20 C 5.573493 7.803281 2.454857 5.389480 6.795808 21 C 6.460439 8.717492 3.724407 4.831534 7.646248 22 C 7.173280 9.427694 4.867729 3.509034 8.248514 23 C 7.104950 9.308388 5.075075 2.592286 8.078898 24 C 6.306496 8.455393 4.238823 3.509326 7.274752 25 C 5.490385 7.664114 2.858259 4.832229 6.592967 26 C 3.957618 4.230529 4.394418 11.253338 4.541639 27 C 4.286476 4.257664 5.157168 11.402658 4.592799 28 C 5.350713 4.781400 6.512093 12.711650 5.403003 29 C 6.051370 5.254568 7.186048 13.809900 6.095219 30 C 5.823458 5.228187 6.663108 13.695453 6.055960 31 C 4.846475 4.735931 5.331369 12.482961 5.329582 32 H 2.100616 2.150656 6.333956 9.546204 1.081664 33 H 3.230938 2.150396 6.103624 12.181232 3.146720 34 H 3.242446 4.990823 1.872160 8.084275 4.356841 35 H 5.084436 6.085368 3.317765 10.924915 6.119029 36 H 6.859375 8.892607 3.348997 7.722076 8.169198 37 H 6.822571 9.040798 4.065991 5.637480 8.038257 38 H 7.993622 10.234025 5.828128 3.490047 9.040028 39 H 6.579150 8.605059 4.881075 3.490968 7.419616 40 H 5.108966 7.160981 2.511432 5.648299 6.179018 41 H 4.072614 4.328647 4.902460 10.587077 4.387710 42 H 6.988552 5.960155 8.262370 14.807793 6.902716 43 H 6.628562 5.918237 7.425753 14.614155 6.840098 44 H 3.262608 3.967645 4.052720 10.891569 4.125043 45 H 2.527141 4.201039 2.745384 9.134483 3.762452 46 H 5.590973 6.852762 2.959199 9.580332 6.575515 47 H 6.617591 7.836833 3.472902 10.541607 7.684863 48 H 6.029051 6.810068 4.157568 11.271059 6.880220 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732612 4.781331 3.914692 4.691864 18 C 6.619173 4.331635 4.226597 3.661970 4.345315 19 C 10.280045 8.883220 8.850713 8.889017 9.228090 20 C 7.320534 5.299244 5.225586 4.916119 5.463735 21 C 8.294827 6.323213 6.462135 6.129664 6.763791 22 C 9.166001 7.399223 7.522832 7.323896 7.872013 23 C 9.168648 7.597673 7.555121 7.514636 7.902949 24 C 8.297184 6.772476 6.532923 6.569593 6.831159 25 C 7.330988 5.582347 5.284282 5.209800 5.523556 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557230 3.558729 2.529371 3.631773 3.688150 28 C 4.185279 4.691548 3.804255 4.784204 4.697729 29 C 4.494306 5.048775 4.347008 5.135728 5.138230 30 C 4.200966 4.366716 3.844401 4.425720 4.666322 31 C 3.552305 3.092131 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157563 6.595696 7.552468 33 H 1.080664 2.847655 3.526306 4.801461 5.821277 34 H 4.363966 2.663328 1.921355 2.472349 3.049194 35 H 4.863310 2.745129 2.170150 1.093048 2.158217 36 H 8.080990 5.685919 5.840156 4.953272 5.697677 37 H 8.534407 6.468457 6.753676 6.299218 7.052526 38 H 9.997451 8.253896 8.482754 8.257866 8.857809 39 H 8.553811 7.242108 6.880427 7.045116 7.164639 40 H 6.797464 5.117065 4.578747 4.582207 4.736057 41 H 3.863160 3.802520 2.722929 3.875168 3.838196 42 H 5.318325 6.093919 5.431328 6.189492 6.109574 43 H 4.864511 5.049448 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225931 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263866 1.428941 2.797195 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202179 6.705160 27 C 4.868799 7.214355 6.516003 10.419264 7.308581 28 C 6.129118 8.515602 7.875303 11.751342 8.693169 29 C 6.577127 8.977048 8.524010 12.809456 9.495018 30 C 5.864771 8.201849 7.933824 12.641746 9.044876 31 C 4.513985 6.830117 6.574569 11.406491 7.713096 32 H 6.758224 7.926037 7.030337 8.799365 7.104473 33 H 5.676929 7.564177 7.156227 11.192530 8.008404 34 H 2.412850 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824477 2.746890 2.727967 4.584412 2.163205 38 H 6.862391 5.077651 4.648254 2.673096 3.409005 39 H 6.175210 5.882381 4.631250 2.673439 3.409758 40 H 3.766930 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236389 9.647093 6.839885 42 H 7.644923 10.048567 9.603979 13.824592 10.567639 43 H 6.510053 8.765631 8.639021 13.542159 9.826065 44 H 3.359454 5.080233 4.953284 9.799767 6.063456 45 H 2.558976 3.872413 3.486076 8.044663 4.415511 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433050 5.596885 48 H 3.435156 5.726857 5.396925 10.189360 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968030 8.999715 8.949290 7.849512 6.649636 27 C 8.627084 9.520712 9.268772 8.057583 6.989304 28 C 10.013382 10.905021 10.627664 9.395694 8.354504 29 C 10.780248 11.773023 11.622379 10.444198 9.319620 30 C 10.267455 11.363585 11.376931 10.291427 9.073735 31 C 8.911875 10.034649 10.110802 9.076653 7.824027 32 H 7.864026 8.295919 8.019435 7.269357 6.781762 33 H 9.012487 9.970221 10.029837 9.139202 8.090616 34 H 5.029983 5.920667 5.768063 4.661268 3.470926 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940040 4.261529 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174443 8.951742 8.568086 7.305833 6.341276 42 H 11.858819 12.839134 12.658992 11.461002 10.359976 43 H 11.003262 12.152271 12.248429 11.207983 9.956724 44 H 7.009027 8.164337 8.484995 7.726753 6.498030 45 H 5.334268 6.431822 6.740003 6.042424 4.861755 46 H 6.414794 7.393734 7.255765 6.089316 4.861988 47 H 6.811164 7.960486 8.092409 7.110136 5.798316 48 H 7.818127 8.910502 8.888987 7.764520 6.488352 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507771 5.412820 6.188418 6.973841 7.048271 33 H 3.029094 3.507968 3.875457 3.858541 3.417129 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048045 5.009088 5.062270 4.101933 36 H 7.271822 8.290021 9.587001 10.019007 9.199505 37 H 8.272378 9.073475 10.446851 11.099632 10.461881 38 H 9.975331 10.539751 11.925046 12.764323 12.310588 39 H 8.075402 8.097080 9.379273 10.520266 10.510321 40 H 5.840396 6.067573 7.410625 8.422303 8.265248 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977384 4.907720 4.960110 4.030726 45 H 3.453170 4.465137 5.683973 6.108591 5.413744 46 H 3.330048 3.685520 4.786145 5.491313 5.257805 47 H 4.009232 4.748976 5.679656 6.002527 5.433624 48 H 2.665101 3.207612 3.966970 4.283601 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364394 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984726 4.935566 0.000000 35 H 2.822147 7.099983 4.714193 3.478507 0.000000 36 H 7.829287 8.731065 8.488424 5.171716 5.219331 37 H 9.082421 8.324451 9.186721 5.558871 6.815403 38 H 10.966867 9.044783 10.806478 6.942930 8.936759 39 H 9.374397 7.322473 9.420364 4.961583 8.060693 40 H 7.073841 6.434578 7.515167 2.703147 5.604244 41 H 3.371244 5.057964 4.092990 3.176183 4.531399 42 H 3.392061 7.731045 4.620602 6.934213 6.071462 43 H 2.137768 7.852769 3.940811 6.552823 4.572769 44 H 2.797191 5.163291 2.684543 3.641788 2.565129 45 H 4.096348 4.613393 3.793152 2.552759 3.055526 46 H 4.260153 7.309914 6.158310 2.615794 3.063792 47 H 4.433395 8.529696 6.745956 3.862673 2.517371 48 H 3.079702 7.765086 5.621472 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185554 8.732144 9.991796 7.243511 5.377676 42 H 11.087139 12.184156 13.834916 11.494842 9.443036 43 H 9.714820 11.114480 13.068566 11.478655 9.188324 44 H 5.966160 7.011631 8.965309 8.253358 6.074646 45 H 4.771186 5.428180 7.243886 6.627319 4.575090 46 H 5.814047 6.860938 8.424835 6.308780 3.967853 47 H 5.432718 7.011897 8.900541 7.515434 5.117071 48 H 6.732092 8.111673 9.907496 8.018156 5.634692 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956716 4.509641 0.000000 45 H 4.539711 7.164216 6.067576 1.773178 0.000000 46 H 3.523864 6.455239 6.092841 4.758838 4.400455 47 H 4.916996 6.925785 6.014494 4.911579 4.844838 48 H 3.563056 5.188497 4.586301 4.420281 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717260621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173201407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000003 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000207 -0.000003032 -0.000001850 2 9 -0.000000520 -0.000001577 -0.000000888 3 9 0.000002096 0.000002638 0.000001314 4 8 0.000000695 0.000000696 0.000000352 5 7 -0.000002119 0.000000808 0.000000722 6 7 -0.000002056 0.000001382 0.000001521 7 7 -0.000002988 0.000002022 0.000001948 8 7 0.000000501 -0.000000884 -0.000000661 9 7 0.000000092 0.000001973 0.000001195 10 6 -0.000002736 0.000002352 0.000001905 11 6 -0.000002209 0.000001264 0.000001002 12 6 -0.000001483 -0.000000437 0.000000026 13 6 0.000000087 -0.000000196 -0.000000102 14 6 0.000000776 -0.000001301 -0.000000986 15 6 0.000002306 -0.000001139 -0.000001145 16 6 0.000000364 -0.000001621 -0.000001107 17 6 -0.000000373 -0.000002536 -0.000001566 18 6 -0.000000042 -0.000001391 -0.000000868 19 6 0.000000172 0.000001341 0.000000938 20 6 0.000000032 -0.000000688 -0.000000462 21 6 -0.000000694 -0.000001078 -0.000000536 22 6 -0.000000708 -0.000000379 -0.000000133 23 6 0.000000060 0.000000701 0.000000385 24 6 0.000000800 0.000001090 0.000000535 25 6 0.000000763 0.000000414 0.000000126 26 6 0.000000495 0.000000179 0.000000085 27 6 0.000001250 0.000001246 0.000000546 28 6 0.000001437 0.000001620 0.000000711 29 6 0.000001131 0.000000860 0.000000384 30 6 0.000000490 -0.000000217 -0.000000253 31 6 0.000000109 -0.000000468 -0.000000416 32 1 -0.000003035 0.000003044 0.000002507 33 1 -0.000002292 0.000000675 0.000000876 34 1 0.000000536 0.000000464 0.000000208 35 1 0.000000341 -0.000001956 -0.000001324 36 1 -0.000000700 -0.000003146 -0.000001906 37 1 -0.000001302 -0.000001906 -0.000000967 38 1 -0.000001236 -0.000000705 -0.000000217 39 1 0.000001378 0.000001925 0.000000975 40 1 0.000001334 0.000000703 0.000000196 41 1 0.000001465 0.000001840 0.000000923 42 1 0.000001362 0.000001150 0.000000508 43 1 0.000000167 -0.000000811 -0.000000534 44 1 -0.000001848 -0.000000968 -0.000000341 45 1 -0.000001715 -0.000000657 -0.000000056 46 1 0.000002707 -0.000000423 -0.000000762 47 1 0.000002719 -0.000001923 -0.000001718 48 1 0.000002596 -0.000000946 -0.000001086 ------------------------------------------------------------------- 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 0.000000207 RMS 0.000000031 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= 4.05D-11 DEPred=-1.47D-12 R=-2.76D+01 Trust test=-2.76D+01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00296 0.00329 0.00457 0.00713 Eigenvalues --- 0.00872 0.00967 0.01516 0.01616 0.01657 Eigenvalues --- 0.01811 0.01906 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02289 0.02310 0.02444 Eigenvalues --- 0.02493 0.02612 0.02997 0.03412 0.04688 Eigenvalues --- 0.04848 0.04898 0.05285 0.05529 0.05580 Eigenvalues --- 0.05638 0.06070 0.06476 0.06736 0.07299 Eigenvalues --- 0.07377 0.08470 0.08505 0.09375 0.12782 Eigenvalues --- 0.15308 0.15721 0.15821 0.15927 0.15987 Eigenvalues --- 0.15998 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16044 0.16104 0.16184 0.17109 0.18560 Eigenvalues --- 0.19423 0.20736 0.21387 0.22018 0.22168 Eigenvalues --- 0.22710 0.22970 0.23439 0.23764 0.23974 Eigenvalues --- 0.24382 0.24749 0.24955 0.24986 0.25080 Eigenvalues --- 0.25240 0.25562 0.25831 0.26094 0.27960 Eigenvalues --- 0.28031 0.29663 0.29887 0.30257 0.30683 Eigenvalues --- 0.31946 0.33767 0.34397 0.34471 0.34600 Eigenvalues --- 0.34626 0.34848 0.34915 0.35002 0.35303 Eigenvalues --- 0.35365 0.35390 0.35425 0.35433 0.35458 Eigenvalues --- 0.35671 0.35922 0.36073 0.36764 0.37231 Eigenvalues --- 0.41141 0.41477 0.42290 0.42362 0.42918 Eigenvalues --- 0.43102 0.43864 0.45381 0.46352 0.46613 Eigenvalues --- 0.46878 0.46993 0.47255 0.47426 0.47811 Eigenvalues --- 0.48248 0.48457 0.49511 0.51757 0.52308 Eigenvalues --- 0.53350 0.54207 0.54989 0.56119 0.59539 Eigenvalues --- 0.64000 0.67665 1.25889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.20023109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35178222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.712192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706139 2 9 0 -2.014574 10.796681 2.824240 3 9 0 2.463400 9.476728 0.053995 4 8 0 1.049184 8.394203 4.507037 5 7 0 1.083140 11.159726 5.095713 6 7 0 2.108400 10.875179 5.925210 7 7 0 2.701522 12.489230 4.454496 8 7 0 -0.529407 7.361511 6.476529 9 7 0 3.815043 4.264646 11.912757 10 6 0 3.051155 11.699294 5.502525 11 6 0 1.454755 12.114426 4.224615 12 6 0 -0.144500 10.404041 5.144507 13 6 0 -0.084155 9.167638 4.204676 14 6 0 -1.387673 8.321925 4.372471 15 6 0 -1.376576 7.099663 3.447252 16 6 0 -1.519660 7.874145 5.799959 17 6 0 -2.201430 7.296646 8.061836 18 6 0 -0.888154 7.035745 7.764557 19 6 0 3.016169 4.736822 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089847 6.417451 10.052385 22 6 0 0.857295 5.853080 10.892011 23 6 0 2.034608 5.316324 10.349437 24 6 0 2.251963 5.351349 8.964668 25 6 0 1.295246 5.915026 8.134224 26 6 0 0.062672 9.644584 2.768710 27 6 0 1.203447 9.323685 2.033168 28 6 0 1.350284 9.800751 0.738567 29 6 0 0.393808 10.599932 0.128334 30 6 0 -0.749697 10.926430 0.851600 31 6 0 -0.894279 10.448270 2.144983 32 1 0 4.024239 11.735304 5.973488 33 1 0 0.793885 12.501148 3.462033 34 1 0 0.850297 7.942219 5.352175 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739560 7.104303 8.979498 37 1 0 -0.985707 6.851977 10.484579 38 1 0 0.697504 5.832648 11.965094 39 1 0 3.163987 4.935035 8.549192 40 1 0 1.454695 5.937300 7.061544 41 1 0 1.972477 8.706362 2.480775 42 1 0 0.542969 10.955976 -0.885303 43 1 0 -1.530236 11.547965 0.425599 44 1 0 -0.974820 11.057156 4.873907 45 1 0 -0.276671 10.078846 6.177617 46 1 0 -0.498255 6.482902 3.650940 47 1 0 -2.273622 6.494579 3.601255 48 1 0 -1.346444 7.412666 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414149 3.858396 5.491495 2.827686 0.000000 6 N 5.917566 5.159563 6.045895 3.047687 1.349144 7 N 7.604054 5.269157 5.338190 4.416133 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351252 9 N 9.344871 12.619551 13.023938 8.918963 10.073605 10 C 7.198118 5.800822 5.913690 3.990302 2.080796 11 C 6.559107 3.966579 5.036754 3.752907 1.344753 12 C 4.052498 3.005825 5.794339 2.422952 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985706 5.900302 2.441639 3.831593 15 C 3.744792 3.803042 5.648898 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250361 17 C 1.714952 6.302188 9.520447 4.940417 5.874493 18 C 2.541750 6.310325 8.754660 4.026180 5.293009 19 C 8.184145 11.505256 12.134861 7.886121 9.076847 20 C 3.979980 7.583739 9.424505 4.683723 5.987622 21 C 4.700482 8.667659 10.763180 5.996318 6.959430 22 C 6.075093 9.888162 11.540060 6.874738 7.861842 23 C 6.759627 10.151787 11.112558 6.676679 7.915318 24 C 6.290319 9.249856 9.821586 5.529568 7.076172 25 C 4.973020 7.936082 8.907323 4.400381 6.065016 26 C 5.254782 2.375997 3.627857 2.357634 2.958369 27 C 6.423553 3.626454 2.351176 2.647218 3.572772 28 C 7.602478 4.082177 1.346350 4.033659 4.571968 29 C 7.848388 3.620348 2.355913 4.946493 5.046127 30 C 6.926492 2.346925 3.614112 4.796912 4.628846 31 C 5.593851 1.355670 4.073099 3.684500 3.622591 32 H 7.992779 6.875031 6.525165 4.707907 3.122795 33 H 6.729558 3.346555 4.852744 4.245492 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236099 35 H 2.858916 2.265076 6.244357 3.361191 4.105573 36 H 2.451071 7.214324 10.600179 6.001777 6.792884 37 H 4.426913 8.677561 11.295253 6.500019 7.202549 38 H 6.776695 10.749521 12.580619 7.893533 8.701429 39 H 7.115674 9.692856 9.658476 5.725142 7.416416 40 H 4.911197 7.321486 7.915224 3.567397 5.592519 41 H 6.561699 4.514862 2.593015 2.248478 3.694294 42 H 8.887208 4.508560 2.599714 5.991349 6.008814 43 H 7.368381 2.559783 4.514116 5.766954 5.365671 44 H 4.108969 2.313023 6.127860 3.364893 2.072418 45 H 3.472620 3.844572 6.735672 2.717857 2.046436 46 H 4.221853 4.646649 5.538268 2.603947 5.144012 47 H 3.518542 4.379376 6.626888 3.933199 5.938421 48 H 4.646040 3.475289 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428074 6.389133 0.000000 9 N 9.080887 11.158377 7.616916 0.000000 10 C 1.321595 1.358164 5.708368 9.846247 0.000000 11 C 2.203407 1.322025 5.621229 11.238217 2.086596 12 C 2.430437 3.594993 3.343564 9.958883 3.466709 13 C 3.268521 4.342278 2.936266 9.932652 4.233658 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833218 3.156386 10.327391 6.707127 16 C 4.710065 6.397472 1.304278 8.879969 5.967627 17 C 5.995474 8.000923 2.305009 7.760191 7.315943 18 C 5.206130 7.320026 1.376169 6.856137 6.510271 19 C 8.151373 10.288417 6.471241 1.163345 9.003660 20 C 5.573481 7.803267 2.454857 5.389480 6.795791 21 C 6.460434 8.717489 3.724408 4.831534 7.646240 22 C 7.173274 9.427686 4.867730 3.509034 8.248502 23 C 7.104936 9.308367 5.075075 2.592286 8.078876 24 C 6.306475 8.455360 4.238822 3.509326 7.274720 25 C 5.490363 7.664084 2.858258 4.832229 6.592936 26 C 3.957633 4.230533 4.394417 11.253338 4.541652 27 C 4.286498 4.257668 5.157166 11.402657 4.592819 28 C 5.350738 4.781411 6.512091 12.711649 5.403029 29 C 6.051392 5.254585 7.186047 13.809899 6.095245 30 C 5.823475 5.228204 6.663107 13.695453 6.055981 31 C 4.846488 4.735943 5.331369 12.482962 5.329597 32 H 2.100616 2.150656 6.333942 9.546173 1.081664 33 H 3.230938 2.150396 6.103618 12.181219 3.146720 34 H 3.242444 4.990809 1.872159 8.084275 4.356832 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859366 8.892607 3.348997 7.722077 8.169189 37 H 6.822573 9.040807 4.065993 5.637480 8.038258 38 H 7.993620 10.234025 5.828129 3.490046 9.040022 39 H 6.579123 8.605015 4.881074 3.490969 7.419576 40 H 5.108937 7.160940 2.511430 5.648299 6.178980 41 H 4.072637 4.328645 4.902458 10.587076 4.387728 42 H 6.988575 5.960174 8.262369 14.807792 6.902744 43 H 6.628577 5.918257 7.425753 14.614156 6.840119 44 H 3.262606 3.967648 4.052725 10.891574 4.125042 45 H 2.527136 4.201039 2.745384 9.134488 3.762449 46 H 5.590980 6.852755 2.959202 9.580335 6.575517 47 H 6.617593 7.836831 3.472903 10.541609 7.684864 48 H 6.029060 6.810069 4.157570 11.271062 6.880228 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781333 3.914692 4.691862 18 C 6.619170 4.331639 4.226598 3.661970 4.345315 19 C 10.280031 8.883222 8.850714 8.889017 9.228092 20 C 7.320527 5.299248 5.225587 4.916119 5.463736 21 C 8.294831 6.323223 6.462141 6.129666 6.763791 22 C 9.166001 7.399232 7.522836 7.323898 7.872013 23 C 9.168635 7.597675 7.555122 7.514637 7.902951 24 C 8.297159 6.772471 6.532919 6.569593 6.831162 25 C 7.330965 5.582341 5.284277 5.209799 5.523559 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557223 3.558731 2.529371 3.631772 3.688147 28 C 4.185276 4.691550 3.804255 4.784202 4.697725 29 C 4.494309 5.048776 4.347008 5.135727 5.138226 30 C 4.200974 4.366716 3.844401 4.425720 4.666320 31 C 3.552311 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157568 6.595696 7.552473 33 H 1.080664 2.847656 3.526295 4.801458 5.821268 34 H 4.363951 2.663327 1.921355 2.472349 3.049196 35 H 4.863313 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685926 5.840158 4.953271 5.697674 37 H 8.534423 6.468474 6.753685 6.299221 7.052524 38 H 9.997459 8.253909 8.482761 8.257868 8.857808 39 H 8.553777 7.242098 6.880419 7.045114 7.164643 40 H 6.797429 5.117052 4.578737 4.582205 4.736063 41 H 3.863148 3.802522 2.722930 3.875166 3.838193 42 H 5.318329 6.093920 5.431328 6.189490 6.109570 43 H 4.864522 5.049448 4.694522 5.099555 5.379721 44 H 2.728046 1.090511 2.193498 2.811294 4.225933 45 H 3.309930 1.091117 2.181710 2.753117 4.188104 46 H 5.988106 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760433 2.481915 3.717170 1.402986 26 C 3.850545 6.217407 5.715645 10.202179 6.705160 27 C 4.868797 7.214355 6.516003 10.419263 7.308580 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577127 8.977049 8.524010 12.809455 9.495017 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758216 7.926023 7.030320 8.799335 7.104451 33 H 5.676930 7.564188 7.156228 11.192518 8.008400 34 H 2.412849 4.131836 3.108617 7.020928 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942250 37 H 4.824479 2.746889 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631250 2.673439 3.409759 40 H 3.766929 4.026866 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236387 9.647092 6.839884 42 H 7.644923 10.048568 9.603979 13.824591 10.567638 43 H 6.510054 8.765634 8.639022 13.542159 9.826066 44 H 3.359461 5.080246 4.953293 9.799773 6.063464 45 H 2.558975 3.872418 3.486080 8.044669 4.415516 46 H 2.756285 4.797810 4.168873 8.518045 5.050298 47 H 2.702954 4.532693 4.421026 9.433051 5.596885 48 H 3.435156 5.726855 5.396925 10.189362 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968035 8.999719 8.949290 7.849507 6.649631 27 C 8.627088 9.520715 9.268771 8.057577 6.989297 28 C 10.013386 10.905025 10.627662 9.395688 8.354498 29 C 10.780253 11.773027 11.622378 10.444193 9.319614 30 C 10.267461 11.363589 11.376931 10.291423 9.073731 31 C 8.911881 10.034654 10.110802 9.076649 7.824023 32 H 7.864011 8.295901 8.019407 7.269320 6.781727 33 H 9.012496 9.970225 10.029827 9.139180 8.090595 34 H 5.029987 5.920670 5.768063 4.661264 3.470921 35 H 6.797941 8.064090 8.383668 7.524510 6.151331 36 H 2.940039 4.261529 5.278852 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174446 8.951745 8.568084 7.305826 6.341269 42 H 11.858823 12.839138 12.658991 11.460996 10.359970 43 H 11.003268 12.152276 12.248430 11.207979 9.956719 44 H 7.009042 8.164351 8.485001 7.726751 6.498028 45 H 5.334280 6.431834 6.740008 6.042423 4.861752 46 H 6.414794 7.393734 7.255768 6.089320 4.861992 47 H 6.811160 7.960483 8.092410 7.110141 5.798320 48 H 7.818127 8.910502 8.888989 7.764523 6.488355 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507788 5.412846 6.188451 6.973874 7.048297 33 H 3.029080 3.507944 3.875434 3.858527 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009088 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272387 9.073483 10.446859 11.099641 10.461891 38 H 9.975337 10.539757 11.925052 12.764330 12.310596 39 H 8.075394 8.097070 9.379263 10.520256 10.510313 40 H 5.840386 6.067561 7.410614 8.422293 8.265239 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465140 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002523 5.433622 48 H 2.665099 3.207609 3.966965 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364412 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984720 4.935549 0.000000 35 H 2.822147 7.099984 4.714198 3.478506 0.000000 36 H 7.829289 8.731051 8.488438 5.171716 5.219331 37 H 9.082431 8.324446 9.186742 5.558877 6.815406 38 H 10.966874 9.044770 10.806490 6.942934 8.936761 39 H 9.374390 7.322428 9.420331 4.961576 8.060691 40 H 7.073832 6.434538 7.515134 2.703135 5.604241 41 H 3.371245 5.057990 4.092963 3.176183 4.531399 42 H 3.392061 7.731081 4.620590 6.934213 6.071461 43 H 2.137768 7.852793 3.940816 6.552823 4.572770 44 H 2.797188 5.163289 2.684552 3.641789 2.565132 45 H 4.096346 4.613388 3.793156 2.552761 3.055519 46 H 4.260151 7.309919 6.158295 2.615798 3.063792 47 H 4.433394 8.529698 6.745950 3.862675 2.517371 48 H 3.079700 7.765098 5.621461 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304184 4.963904 4.307857 0.000000 40 H 4.757332 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732152 9.991802 7.243500 5.377662 42 H 11.087140 12.184165 13.834922 11.494832 9.443026 43 H 9.714823 11.114491 13.068574 11.478647 9.188316 44 H 5.966174 7.011654 8.965327 8.253351 6.074637 45 H 4.771191 5.428199 7.243901 6.627314 4.575080 46 H 5.814044 6.860936 8.424834 6.308786 3.967860 47 H 5.432712 7.011890 8.900537 7.515441 5.117080 48 H 6.732089 8.111673 9.907496 8.018160 5.634696 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509638 0.000000 45 H 4.539716 7.164217 6.067574 1.773178 0.000000 46 H 3.523859 6.455233 6.092838 4.758840 4.400456 47 H 4.916993 6.925781 6.014493 4.911582 4.844835 48 H 3.563054 5.188492 4.586297 4.420282 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716324928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172265863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000009 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2444 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3094 1479. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 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 -0.000003031 -0.000001856 2 9 -0.000000482 -0.000001598 -0.000000942 3 9 0.000002161 0.000002634 0.000001271 4 8 0.000000598 0.000000838 0.000000314 5 7 -0.000002117 0.000000743 0.000000747 6 7 -0.000002140 0.000001382 0.000001355 7 7 -0.000002865 0.000002164 0.000001845 8 7 0.000000421 -0.000000902 -0.000000691 9 7 0.000000113 0.000001961 0.000001219 10 6 -0.000002729 0.000002293 0.000001970 11 6 -0.000002326 0.000001171 0.000001242 12 6 -0.000001454 -0.000000451 -0.000000019 13 6 0.000000202 -0.000000143 -0.000000132 14 6 0.000000740 -0.000001315 -0.000000949 15 6 0.000002294 -0.000001084 -0.000001094 16 6 0.000000314 -0.000001624 -0.000001125 17 6 -0.000000453 -0.000002516 -0.000001626 18 6 -0.000000004 -0.000001389 -0.000000852 19 6 0.000000008 0.000001444 0.000000766 20 6 0.000000049 -0.000000682 -0.000000386 21 6 -0.000000721 -0.000001053 -0.000000540 22 6 -0.000000482 -0.000000483 -0.000000172 23 6 0.000000050 0.000000692 0.000000492 24 6 0.000000775 0.000001072 0.000000663 25 6 0.000000841 0.000000348 0.000000086 26 6 0.000000469 0.000000202 0.000000038 27 6 0.000001232 0.000001259 0.000000549 28 6 0.000001385 0.000001613 0.000000815 29 6 0.000001133 0.000000875 0.000000337 30 6 0.000000503 -0.000000222 -0.000000216 31 6 0.000000122 -0.000000516 -0.000000373 32 1 -0.000002981 0.000003047 0.000002479 33 1 -0.000002286 0.000000695 0.000000891 34 1 0.000000568 0.000000397 0.000000239 35 1 0.000000351 -0.000001986 -0.000001330 36 1 -0.000000663 -0.000003158 -0.000001861 37 1 -0.000001309 -0.000001875 -0.000000981 38 1 -0.000001244 -0.000000680 -0.000000235 39 1 0.000001352 0.000001923 0.000000975 40 1 0.000001307 0.000000709 0.000000196 41 1 0.000001444 0.000001850 0.000000920 42 1 0.000001365 0.000001157 0.000000498 43 1 0.000000148 -0.000000804 -0.000000535 44 1 -0.000001845 -0.000001038 -0.000000330 45 1 -0.000001696 -0.000000587 -0.000000071 46 1 0.000002715 -0.000000435 -0.000000771 47 1 0.000002729 -0.000001938 -0.000001735 48 1 0.000002598 -0.000000957 -0.000001085 ------------------------------------------------------------------- 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 0.000000160 RMS 0.000000030 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= -4.18D-11 DEPred=-3.71D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00245 0.00302 0.00341 0.00476 0.00698 Eigenvalues --- 0.00883 0.00966 0.01509 0.01617 0.01657 Eigenvalues --- 0.01812 0.01908 0.02048 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02183 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02312 0.02438 Eigenvalues --- 0.02494 0.02641 0.02996 0.03406 0.04689 Eigenvalues --- 0.04848 0.04903 0.05284 0.05525 0.05570 Eigenvalues --- 0.05638 0.06064 0.06485 0.06732 0.07274 Eigenvalues --- 0.07388 0.08488 0.08499 0.09366 0.12759 Eigenvalues --- 0.15264 0.15684 0.15814 0.15918 0.15987 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16043 0.16106 0.16177 0.17080 0.18570 Eigenvalues --- 0.19297 0.20728 0.21407 0.22011 0.22157 Eigenvalues --- 0.22702 0.22978 0.23439 0.23757 0.23982 Eigenvalues --- 0.24378 0.24739 0.24958 0.24986 0.25084 Eigenvalues --- 0.25227 0.25556 0.25835 0.26107 0.27991 Eigenvalues --- 0.28017 0.29655 0.29888 0.30259 0.30670 Eigenvalues --- 0.31891 0.33781 0.34392 0.34477 0.34596 Eigenvalues --- 0.34626 0.34842 0.34898 0.35006 0.35304 Eigenvalues --- 0.35364 0.35390 0.35425 0.35433 0.35458 Eigenvalues --- 0.35671 0.35922 0.36069 0.36751 0.37208 Eigenvalues --- 0.40933 0.41462 0.42300 0.42398 0.42949 Eigenvalues --- 0.43032 0.43828 0.45380 0.46413 0.46592 Eigenvalues --- 0.46872 0.47006 0.47260 0.47392 0.47809 Eigenvalues --- 0.48241 0.48426 0.49563 0.51659 0.52287 Eigenvalues --- 0.53310 0.54261 0.54916 0.56122 0.59472 Eigenvalues --- 0.63913 0.67751 1.25872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.42707333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45116559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 -0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55481 0.00000 0.00000 0.00001 0.00001 -1.55480 D15 2.58892 0.00000 0.00000 0.00001 0.00001 2.58893 D16 0.54001 0.00000 0.00000 0.00001 0.00001 0.54002 D17 1.47929 0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66017 0.00000 0.00000 0.00001 0.00001 -0.66016 D19 -2.70908 0.00000 0.00000 0.00001 0.00001 -2.70907 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.831604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984133 6.706140 2 9 0 -2.014574 10.796675 2.824239 3 9 0 2.463411 9.476739 0.054003 4 8 0 1.049185 8.394200 4.507038 5 7 0 1.083135 11.159728 5.095710 6 7 0 2.108406 10.875178 5.925192 7 7 0 2.701503 12.489248 4.454488 8 7 0 -0.529408 7.361505 6.476528 9 7 0 3.815039 4.264638 11.912757 10 6 0 3.051152 11.699302 5.502506 11 6 0 1.454736 12.114440 4.224619 12 6 0 -0.144501 10.404036 5.144509 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321920 4.372470 15 6 0 -1.376571 7.099658 3.447252 16 6 0 -1.519660 7.874142 5.799958 17 6 0 -2.201429 7.296651 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016165 4.736816 11.211173 20 6 0 0.111804 6.450758 8.664154 21 6 0 -0.089839 6.417466 10.052387 22 6 0 0.857302 5.853094 10.892013 23 6 0 2.034604 5.316319 10.349438 24 6 0 2.251952 5.351326 8.964667 25 6 0 1.295236 5.915005 8.134223 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203453 9.323688 2.033172 28 6 0 1.350291 9.800758 0.738573 29 6 0 0.393816 10.599938 0.128339 30 6 0 -0.749693 10.926431 0.851603 31 6 0 -0.894277 10.448268 2.144984 32 1 0 4.024242 11.735312 5.973457 33 1 0 0.793855 12.501166 3.462048 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242558 8.956602 4.125283 36 1 0 -2.739557 7.104311 8.979501 37 1 0 -0.985692 6.852007 10.484582 38 1 0 0.697517 5.832675 11.965098 39 1 0 3.163968 4.934998 8.549190 40 1 0 1.454678 5.937267 7.061542 41 1 0 1.972483 8.706367 2.480780 42 1 0 0.542978 10.955984 -0.885297 43 1 0 -1.530232 11.547965 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276666 10.078841 6.177620 46 1 0 -0.498250 6.482898 3.650942 47 1 0 -2.273617 6.494574 3.601252 48 1 0 -1.346436 7.412661 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414144 3.858392 5.491486 2.827690 0.000000 6 N 5.917570 5.159558 6.045868 3.047681 1.349144 7 N 7.604049 5.269146 5.338180 4.416145 2.190412 8 N 2.553796 5.229275 7.394593 2.727142 4.351258 9 N 9.344871 12.619550 13.023937 8.918963 10.073613 10 C 7.198119 5.800813 5.913662 3.990304 2.080796 11 C 6.559097 3.966569 5.036757 3.752921 1.344753 12 C 4.052491 3.005827 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441639 3.831594 15 C 3.744796 3.803042 5.648904 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302184 9.520448 4.940416 5.874490 18 C 2.541750 6.310322 8.754661 4.026179 5.293011 19 C 8.184144 11.505255 12.134861 7.886120 9.076855 20 C 3.979980 7.583738 9.424506 4.683723 5.987627 21 C 4.700483 8.667653 10.763174 5.996311 6.959423 22 C 6.075093 9.888157 11.540054 6.874732 7.861838 23 C 6.759627 10.151786 11.112558 6.676679 7.915326 24 C 6.290319 9.249860 9.821592 5.529573 7.076192 25 C 4.973019 7.936087 8.907330 4.400388 6.065036 26 C 5.254781 2.375997 3.627857 2.357634 2.958364 27 C 6.423553 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033658 4.571959 29 C 7.848388 3.620348 2.355913 4.946493 5.046117 30 C 6.926490 2.346925 3.614112 4.796912 4.628837 31 C 5.593848 1.355670 4.073099 3.684500 3.622584 32 H 7.992785 6.875021 6.525126 4.707906 3.122795 33 H 6.729542 3.346544 4.852766 4.245511 2.133539 34 H 4.077371 4.769267 5.746958 0.978828 3.236106 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214319 10.600179 6.001775 6.792880 37 H 4.426913 8.677549 11.295242 6.500008 7.202530 38 H 6.776695 10.749513 12.580610 7.893525 8.701418 39 H 7.115673 9.692864 9.658488 5.725153 7.416445 40 H 4.911195 7.321495 7.915238 3.567412 5.592552 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887208 4.508560 2.599714 5.991349 6.008804 43 H 7.368379 2.559783 4.514116 5.766954 5.365662 44 H 4.108955 2.313025 6.127860 3.364892 2.072417 45 H 3.472616 3.844576 6.735668 2.717856 2.046437 46 H 4.221857 4.646649 5.538275 2.603946 5.144013 47 H 3.518550 4.379376 6.626894 3.933198 5.938422 48 H 4.646044 3.475290 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428085 6.389145 0.000000 9 N 9.080901 11.158402 7.616915 0.000000 10 C 1.321595 1.358164 5.708381 9.846272 0.000000 11 C 2.203407 1.322025 5.621237 11.238233 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268515 4.342281 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704368 6.833220 3.156384 10.327387 6.707125 16 C 4.710071 6.397476 1.304278 8.879968 5.967633 17 C 5.995481 8.000923 2.305009 7.760191 7.315950 18 C 5.206140 7.320034 1.376169 6.856137 6.510283 19 C 8.151387 10.288440 6.471240 1.163345 9.003684 20 C 5.573493 7.803280 2.454857 5.389480 6.795807 21 C 6.460435 8.717488 3.724406 4.831534 7.646244 22 C 7.173277 9.427690 4.867729 3.509034 8.248510 23 C 7.104950 9.308388 5.075075 2.592286 8.078898 24 C 6.306501 8.455397 4.238823 3.509326 7.274756 25 C 5.490390 7.664118 2.858259 4.832229 6.592971 26 C 3.957619 4.230528 4.394418 11.253337 4.541640 27 C 4.286477 4.257663 5.157168 11.402656 4.592800 28 C 5.350713 4.781399 6.512092 12.711648 5.403004 29 C 6.051370 5.254567 7.186048 13.809898 6.095219 30 C 5.823458 5.228186 6.663108 13.695452 6.055960 31 C 4.846476 4.735931 5.331370 12.482961 5.329582 32 H 2.100616 2.150656 6.333956 9.546204 1.081664 33 H 3.230938 2.150396 6.103624 12.181232 3.146720 34 H 3.242447 4.990824 1.872160 8.084274 4.356842 35 H 5.084437 6.085368 3.317765 10.924914 6.119029 36 H 6.859372 8.892604 3.348997 7.722076 8.169195 37 H 6.822564 9.040792 4.065991 5.637480 8.038250 38 H 7.993616 10.234020 5.828127 3.490046 9.040022 39 H 6.579158 8.605065 4.881075 3.490968 7.419624 40 H 5.108974 7.160988 2.511432 5.648299 6.179027 41 H 4.072614 4.328646 4.902460 10.587075 4.387711 42 H 6.988552 5.960154 8.262370 14.807791 6.902715 43 H 6.628562 5.918237 7.425753 14.614155 6.840098 44 H 3.262608 3.967645 4.052721 10.891570 4.125043 45 H 2.527141 4.201040 2.745385 9.134484 3.762452 46 H 5.590974 6.852762 2.959199 9.580330 6.575516 47 H 6.617592 7.836833 3.472901 10.541606 7.684864 48 H 6.029052 6.810068 4.157567 11.271057 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732610 4.781331 3.914692 4.691865 18 C 6.619172 4.331635 4.226597 3.661970 4.345315 19 C 10.280046 8.883220 8.850712 8.889016 9.228089 20 C 7.320534 5.299245 5.225586 4.916119 5.463735 21 C 8.294824 6.323211 6.462133 6.129663 6.763792 22 C 9.165998 7.399222 7.522830 7.323896 7.872012 23 C 9.168648 7.597674 7.555121 7.514636 7.902948 24 C 8.297187 6.772478 6.532924 6.569593 6.831157 25 C 7.330991 5.582350 5.284283 5.209800 5.523554 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691548 3.804255 4.784204 4.697730 29 C 4.494304 5.048774 4.347008 5.135728 5.138230 30 C 4.200965 4.366715 3.844401 4.425721 4.666323 31 C 3.552305 3.092131 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157564 6.595697 7.552469 33 H 1.080664 2.847655 3.526305 4.801460 5.821276 34 H 4.363966 2.663329 1.921355 2.472349 3.049193 35 H 4.863310 2.745129 2.170150 1.093048 2.158217 36 H 8.080989 5.685918 5.840155 4.953272 5.697678 37 H 8.534402 6.468453 6.753673 6.299217 7.052526 38 H 9.997447 8.253894 8.482752 8.257866 8.857809 39 H 8.553816 7.242112 6.880428 7.045115 7.164637 40 H 6.797469 5.117070 4.578750 4.582207 4.736055 41 H 3.863158 3.802519 2.722929 3.875169 3.838196 42 H 5.318323 6.093918 5.431328 6.189492 6.109575 43 H 4.864510 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263866 1.428941 2.797195 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202178 6.705160 27 C 4.868799 7.214354 6.516003 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693169 29 C 6.577128 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201849 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758224 7.926035 7.030336 8.799366 7.104473 33 H 5.676929 7.564176 7.156226 11.192530 8.008404 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026864 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236388 9.647091 6.839884 42 H 7.644924 10.048567 9.603979 13.824590 10.567638 43 H 6.510054 8.765631 8.639021 13.542158 9.826065 44 H 3.359454 5.080233 4.953284 9.799769 6.063457 45 H 2.558976 3.872412 3.486076 8.044665 4.415512 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949290 7.849512 6.649637 27 C 8.627082 9.520710 9.268770 8.057582 6.989304 28 C 10.013380 10.905019 10.627662 9.395693 8.354504 29 C 10.780247 11.773021 11.622378 10.444198 9.319620 30 C 10.267454 11.363583 11.376930 10.291427 9.073736 31 C 8.911874 10.034648 10.110801 9.076653 7.824028 32 H 7.864021 8.295915 8.019436 7.269362 6.781767 33 H 9.012485 9.970219 10.029837 9.139205 8.090619 34 H 5.029981 5.920665 5.768062 4.661269 3.470927 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568084 7.305833 6.341276 42 H 11.858817 12.839132 12.658990 11.461002 10.359976 43 H 11.003261 12.152270 12.248429 11.207983 9.956724 44 H 7.009026 8.164337 8.484996 7.726756 6.498033 45 H 5.334266 6.431822 6.740004 6.042428 4.861759 46 H 6.414794 7.393733 7.255763 6.089313 4.861986 47 H 6.811165 7.960486 8.092408 7.110134 5.798313 48 H 7.818127 8.910501 8.888985 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507772 5.412821 6.188418 6.973842 7.048272 33 H 3.029093 3.507965 3.875453 3.858538 3.417127 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199505 37 H 8.272376 9.073472 10.446848 11.099630 10.461879 38 H 9.975328 10.539748 11.925043 12.764320 12.310586 39 H 8.075403 8.097081 9.379274 10.520267 10.510322 40 H 5.840398 6.067575 7.410627 8.422305 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960108 4.030725 45 H 3.453170 4.465138 5.683973 6.108590 5.413744 46 H 3.330048 3.685521 4.786146 5.491314 5.257805 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966970 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364394 0.000000 33 H 2.966283 4.162824 0.000000 34 H 4.428309 4.984727 4.935566 0.000000 35 H 2.822147 7.099983 4.714193 3.478507 0.000000 36 H 7.829287 8.731062 8.488423 5.171715 5.219332 37 H 9.082419 8.324443 9.186716 5.558868 6.815402 38 H 10.966865 9.044777 10.806475 6.942927 8.936758 39 H 9.374398 7.322482 9.420369 4.961584 8.060693 40 H 7.073843 6.434588 7.515172 2.703150 5.604244 41 H 3.371245 5.057965 4.092988 3.176183 4.531400 42 H 3.392061 7.731045 4.620599 6.934213 6.071462 43 H 2.137768 7.852769 3.940810 6.552824 4.572769 44 H 2.797190 5.163291 2.684543 3.641788 2.565129 45 H 4.096348 4.613393 3.793152 2.552760 3.055525 46 H 4.260153 7.309916 6.158308 2.615794 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079702 7.765088 5.621470 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991793 7.243512 5.377677 42 H 11.087140 12.184154 13.834913 11.494843 9.443038 43 H 9.714820 11.114479 13.068565 11.478656 9.188325 44 H 5.966159 7.011629 8.965308 8.253362 6.074651 45 H 4.771184 5.428176 7.243884 6.627325 4.575096 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432720 7.011899 8.900542 7.515431 5.117067 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539712 7.164216 6.067575 1.773178 0.000000 46 H 3.523864 6.455240 6.092841 4.758838 4.400455 47 H 4.916997 6.925786 6.014495 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420281 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717576433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173517184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. 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 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3421 1023. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000251 -0.000003004 -0.000001873 2 9 -0.000000492 -0.000001580 -0.000000912 3 9 0.000002131 0.000002631 0.000001290 4 8 0.000000660 0.000000697 0.000000392 5 7 -0.000002075 0.000000688 0.000000887 6 7 -0.000002283 0.000001478 0.000001302 7 7 -0.000002729 0.000002169 0.000001944 8 7 0.000000416 -0.000000853 -0.000000653 9 7 0.000000126 0.000001952 0.000001225 10 6 -0.000002728 0.000002308 0.000001921 11 6 -0.000002387 0.000001059 0.000001123 12 6 -0.000001397 -0.000000312 0.000000031 13 6 0.000000048 -0.000000153 -0.000000140 14 6 0.000000795 -0.000001263 -0.000000982 15 6 0.000002283 -0.000001158 -0.000001162 16 6 0.000000445 -0.000001677 -0.000001071 17 6 -0.000000326 -0.000002560 -0.000001553 18 6 0.000000041 -0.000001412 -0.000000894 19 6 0.000000154 0.000001356 0.000000923 20 6 0.000000016 -0.000000680 -0.000000483 21 6 -0.000000701 -0.000001080 -0.000000575 22 6 -0.000000776 -0.000000347 -0.000000111 23 6 0.000000105 0.000000672 0.000000404 24 6 0.000000800 0.000001098 0.000000482 25 6 0.000000721 0.000000450 0.000000122 26 6 0.000000516 0.000000162 0.000000019 27 6 0.000001148 0.000001263 0.000000629 28 6 0.000001460 0.000001596 0.000000739 29 6 0.000001138 0.000000871 0.000000342 30 6 0.000000427 -0.000000202 -0.000000197 31 6 0.000000169 -0.000000542 -0.000000362 32 1 -0.000003012 0.000003053 0.000002501 33 1 -0.000002314 0.000000720 0.000000832 34 1 0.000000548 0.000000471 0.000000172 35 1 0.000000361 -0.000001972 -0.000001322 36 1 -0.000000724 -0.000003144 -0.000001887 37 1 -0.000001292 -0.000001917 -0.000000965 38 1 -0.000001239 -0.000000707 -0.000000207 39 1 0.000001387 0.000001924 0.000000970 40 1 0.000001339 0.000000697 0.000000221 41 1 0.000001460 0.000001849 0.000000910 42 1 0.000001369 0.000001158 0.000000482 43 1 0.000000159 -0.000000802 -0.000000544 44 1 -0.000001826 -0.000001005 -0.000000299 45 1 -0.000001703 -0.000000650 -0.000000111 46 1 0.000002708 -0.000000424 -0.000000762 47 1 0.000002726 -0.000001923 -0.000001721 48 1 0.000002596 -0.000000954 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000022 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= -2.73D-12 DEPred=-4.83D-12 R= 5.65D-01 Trust test= 5.65D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00236 0.00294 0.00327 0.00455 0.00729 Eigenvalues --- 0.00881 0.00967 0.01517 0.01617 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02292 0.02314 0.02443 Eigenvalues --- 0.02493 0.02619 0.02999 0.03407 0.04688 Eigenvalues --- 0.04844 0.04895 0.05288 0.05532 0.05576 Eigenvalues --- 0.05639 0.06067 0.06479 0.06744 0.07309 Eigenvalues --- 0.07386 0.08476 0.08531 0.09376 0.12781 Eigenvalues --- 0.15329 0.15714 0.15825 0.15926 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16045 0.16105 0.16186 0.17130 0.18578 Eigenvalues --- 0.19416 0.20758 0.21420 0.22016 0.22161 Eigenvalues --- 0.22698 0.22980 0.23450 0.23754 0.23980 Eigenvalues --- 0.24378 0.24742 0.24956 0.24986 0.25083 Eigenvalues --- 0.25232 0.25540 0.25836 0.26105 0.27962 Eigenvalues --- 0.28045 0.29642 0.29882 0.30245 0.30675 Eigenvalues --- 0.31950 0.33783 0.34398 0.34476 0.34600 Eigenvalues --- 0.34634 0.34848 0.34929 0.35005 0.35303 Eigenvalues --- 0.35365 0.35391 0.35422 0.35432 0.35458 Eigenvalues --- 0.35670 0.35921 0.36078 0.36796 0.37217 Eigenvalues --- 0.41064 0.41487 0.42298 0.42500 0.42943 Eigenvalues --- 0.43058 0.43891 0.45382 0.46386 0.46601 Eigenvalues --- 0.46881 0.46997 0.47250 0.47408 0.47814 Eigenvalues --- 0.48243 0.48513 0.49491 0.51760 0.52368 Eigenvalues --- 0.53316 0.54262 0.54891 0.56129 0.59523 Eigenvalues --- 0.64073 0.67875 1.25870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.86992741D-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= 2.35517139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.621332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014574 10.796682 2.824240 3 9 0 2.463399 9.476728 0.053995 4 8 0 1.049183 8.394203 4.507036 5 7 0 1.083141 11.159724 5.095713 6 7 0 2.108400 10.875177 5.925210 7 7 0 2.701524 12.489227 4.454497 8 7 0 -0.529408 7.361511 6.476528 9 7 0 3.815044 4.264650 11.912758 10 6 0 3.051156 11.699290 5.502526 11 6 0 1.454757 12.114424 4.224616 12 6 0 -0.144500 10.404040 5.144507 13 6 0 -0.084155 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372471 15 6 0 -1.376577 7.099663 3.447252 16 6 0 -1.519660 7.874145 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736825 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089848 6.417449 10.052385 22 6 0 0.857294 5.853079 10.892011 23 6 0 2.034608 5.316326 10.349438 24 6 0 2.251965 5.351353 8.964669 25 6 0 1.295248 5.915029 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033167 28 6 0 1.350283 9.800751 0.738567 29 6 0 0.393808 10.599933 0.128334 30 6 0 -0.749698 10.926431 0.851600 31 6 0 -0.894280 10.448270 2.144983 32 1 0 4.024241 11.735299 5.973489 33 1 0 0.793888 12.501146 3.462034 34 1 0 0.850297 7.942218 5.352174 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985710 6.851972 10.484578 38 1 0 0.697501 5.832645 11.965094 39 1 0 3.163990 4.935042 8.549193 40 1 0 1.454697 5.937305 7.061545 41 1 0 1.972476 8.706362 2.480774 42 1 0 0.542968 10.955977 -0.885303 43 1 0 -1.530236 11.547966 0.425599 44 1 0 -0.974819 11.057156 4.873908 45 1 0 -0.276670 10.078845 6.177617 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494580 3.601254 48 1 0 -1.346445 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795982 0.000000 5 N 5.414149 3.858397 5.491495 2.827685 0.000000 6 N 5.917566 5.159563 6.045896 3.047686 1.349144 7 N 7.604054 5.269158 5.338190 4.416131 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351251 9 N 9.344871 12.619550 13.023938 8.918963 10.073601 10 C 7.198118 5.800822 5.913691 3.990301 2.080796 11 C 6.559108 3.966580 5.036753 3.752905 1.344753 12 C 4.052498 3.005825 5.794339 2.422952 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648898 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250360 17 C 1.714952 6.302188 9.520447 4.940417 5.874493 18 C 2.541750 6.310325 8.754660 4.026180 5.293008 19 C 8.184145 11.505255 12.134862 7.886121 9.076843 20 C 3.979980 7.583739 9.424505 4.683723 5.987620 21 C 4.700482 8.667660 10.763181 5.996319 6.959430 22 C 6.075093 9.888162 11.540061 6.874739 7.861842 23 C 6.759628 10.151787 11.112558 6.676679 7.915315 24 C 6.290320 9.249855 9.821585 5.529567 7.076167 25 C 4.973020 7.936082 8.907322 4.400380 6.065012 26 C 5.254783 2.375997 3.627857 2.357634 2.958370 27 C 6.423553 3.626454 2.351176 2.647218 3.572773 28 C 7.602478 4.082177 1.346350 4.033659 4.571969 29 C 7.848388 3.620348 2.355913 4.946493 5.046127 30 C 6.926492 2.346925 3.614112 4.796912 4.628846 31 C 5.593851 1.355670 4.073099 3.684500 3.622591 32 H 7.992779 6.875031 6.525166 4.707906 3.122795 33 H 6.729559 3.346556 4.852742 4.245491 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236098 35 H 2.858916 2.265076 6.244357 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792884 37 H 4.426912 8.677561 11.295254 6.500021 7.202551 38 H 6.776694 10.749522 12.580621 7.893534 8.701429 39 H 7.115674 9.692855 9.658475 5.725141 7.416410 40 H 4.911197 7.321485 7.915223 3.567394 5.592514 41 H 6.561699 4.514862 2.593015 2.248477 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008815 43 H 7.368382 2.559783 4.514116 5.766954 5.365672 44 H 4.108970 2.313023 6.127860 3.364893 2.072418 45 H 3.472620 3.844572 6.735672 2.717857 2.046436 46 H 4.221853 4.646649 5.538267 2.603947 5.144011 47 H 3.518541 4.379377 6.626888 3.933199 5.938421 48 H 4.646039 3.475290 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428073 6.389132 0.000000 9 N 9.080882 11.158372 7.616916 0.000000 10 C 1.321595 1.358164 5.708366 9.846241 0.000000 11 C 2.203407 1.322025 5.621228 11.238213 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268521 4.342278 2.936266 9.932652 4.233658 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704371 6.833217 3.156387 10.327392 6.707127 16 C 4.710064 6.397472 1.304278 8.879969 5.967626 17 C 5.995473 8.000923 2.305009 7.760191 7.315942 18 C 5.206128 7.320025 1.376169 6.856137 6.510269 19 C 8.151369 10.288412 6.471241 1.163345 9.003654 20 C 5.573478 7.803264 2.454857 5.389480 6.795788 21 C 6.460433 8.717488 3.724408 4.831534 7.646239 22 C 7.173272 9.427684 4.867730 3.509034 8.248500 23 C 7.104932 9.308363 5.075075 2.592286 8.078871 24 C 6.306469 8.455354 4.238822 3.509326 7.274713 25 C 5.490358 7.664078 2.858257 4.832229 6.592930 26 C 3.957633 4.230533 4.394417 11.253338 4.541653 27 C 4.286499 4.257668 5.157167 11.402657 4.592819 28 C 5.350739 4.781411 6.512091 12.711649 5.403030 29 C 6.051393 5.254585 7.186047 13.809899 6.095246 30 C 5.823476 5.228205 6.663107 13.695452 6.055982 31 C 4.846489 4.735944 5.331369 12.482961 5.329598 32 H 2.100616 2.150656 6.333939 9.546166 1.081664 33 H 3.230938 2.150396 6.103617 12.181215 3.146720 34 H 3.242443 4.990807 1.872159 8.084275 4.356831 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859365 8.892606 3.348997 7.722077 8.169188 37 H 6.822575 9.040809 4.065994 5.637479 8.038260 38 H 7.993619 10.234025 5.828129 3.490046 9.040022 39 H 6.579116 8.605006 4.881074 3.490969 7.419567 40 H 5.108929 7.160933 2.511430 5.648299 6.178972 41 H 4.072637 4.328644 4.902458 10.587076 4.387728 42 H 6.988576 5.960174 8.262369 14.807792 6.902745 43 H 6.628578 5.918258 7.425753 14.614155 6.840120 44 H 3.262605 3.967649 4.052724 10.891572 4.125042 45 H 2.527136 4.201039 2.745383 9.134486 3.762449 46 H 5.590979 6.852754 2.959202 9.580337 6.575516 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029060 6.810069 4.157570 11.271063 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781333 3.914692 4.691862 18 C 6.619169 4.331639 4.226598 3.661970 4.345316 19 C 10.280027 8.883220 8.850713 8.889017 9.228093 20 C 7.320525 5.299247 5.225587 4.916119 5.463736 21 C 8.294831 6.323223 6.462141 6.129666 6.763791 22 C 9.166000 7.399232 7.522837 7.323898 7.872013 23 C 9.168632 7.597674 7.555121 7.514637 7.902952 24 C 8.297154 6.772468 6.532918 6.569593 6.831164 25 C 7.330960 5.582338 5.284276 5.209799 5.523561 26 C 3.187110 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558731 2.529371 3.631771 3.688147 28 C 4.185276 4.691550 3.804255 4.784202 4.697725 29 C 4.494310 5.048776 4.347008 5.135727 5.138226 30 C 4.200974 4.366716 3.844401 4.425720 4.666320 31 C 3.552311 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526295 4.801458 5.821268 34 H 4.363950 2.663327 1.921355 2.472349 3.049196 35 H 4.863314 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685926 5.840158 4.953271 5.697674 37 H 8.534425 6.468476 6.753686 6.299222 7.052524 38 H 9.997459 8.253909 8.482762 8.257869 8.857808 39 H 8.553770 7.242095 6.880418 7.045114 7.164645 40 H 6.797423 5.117048 4.578735 4.582205 4.736064 41 H 3.863147 3.802522 2.722929 3.875166 3.838192 42 H 5.318330 6.093920 5.431328 6.189490 6.109570 43 H 4.864523 5.049448 4.694522 5.099555 5.379721 44 H 2.728047 1.090511 2.193498 2.811295 4.225933 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988105 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715645 10.202179 6.705160 27 C 4.868797 7.214355 6.516003 10.419263 7.308580 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577127 8.977049 8.524011 12.809455 9.495017 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758215 7.926022 7.030318 8.799329 7.104448 33 H 5.676930 7.564188 7.156227 11.192515 8.008399 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236387 9.647092 6.839884 42 H 7.644923 10.048568 9.603979 13.824591 10.567639 43 H 6.510054 8.765634 8.639022 13.542159 9.826066 44 H 3.359461 5.080246 4.953293 9.799771 6.063463 45 H 2.558975 3.872417 3.486079 8.044667 4.415515 46 H 2.756285 4.797811 4.168874 8.518047 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596886 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968035 8.999720 8.949290 7.849507 6.649630 27 C 8.627089 9.520716 9.268771 8.057576 6.989297 28 C 10.013387 10.905025 10.627663 9.395687 8.354497 29 C 10.780254 11.773027 11.622378 10.444192 9.319614 30 C 10.267461 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824022 32 H 7.864010 8.295898 8.019401 7.269312 6.781720 33 H 9.012496 9.970225 10.029824 9.139176 8.090592 34 H 5.029988 5.920671 5.768063 4.661263 3.470920 35 H 6.797941 8.064090 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174447 8.951746 8.568084 7.305826 6.341268 42 H 11.858824 12.839139 12.658991 11.460996 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009042 8.164350 8.484999 7.726749 6.498026 45 H 5.334281 6.431834 6.740006 6.042420 4.861749 46 H 6.414794 7.393735 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507788 5.412846 6.188452 6.973875 7.048298 33 H 3.029079 3.507943 3.875433 3.858527 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062269 4.101934 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272389 9.073484 10.446861 11.099642 10.461892 38 H 9.975338 10.539758 11.925053 12.764330 12.310596 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840385 6.067560 7.410612 8.422291 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960107 4.030723 45 H 3.453170 4.465140 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002523 5.433623 48 H 2.665100 3.207609 3.966966 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364412 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984718 4.935548 0.000000 35 H 2.822148 7.099984 4.714199 3.478506 0.000000 36 H 7.829289 8.731049 8.488439 5.171716 5.219331 37 H 9.082432 8.324447 9.186744 5.558878 6.815406 38 H 10.966875 9.044769 10.806490 6.942935 8.936761 39 H 9.374388 7.322417 9.420325 4.961574 8.060691 40 H 7.073831 6.434528 7.515129 2.703133 5.604241 41 H 3.371245 5.057989 4.092961 3.176183 4.531398 42 H 3.392061 7.731082 4.620589 6.934213 6.071462 43 H 2.137768 7.852795 3.940817 6.552823 4.572770 44 H 2.797188 5.163289 2.684553 3.641789 2.565132 45 H 4.096346 4.613388 3.793156 2.552760 3.055520 46 H 4.260151 7.309917 6.158294 2.615798 3.063792 47 H 4.433394 8.529697 6.745951 3.862675 2.517371 48 H 3.079701 7.765097 5.621461 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732153 9.991803 7.243499 5.377660 42 H 11.087140 12.184166 13.834923 11.494831 9.443024 43 H 9.714823 11.114492 13.068575 11.478646 9.188314 44 H 5.966174 7.011655 8.965327 8.253348 6.074634 45 H 4.771191 5.428200 7.243902 6.627309 4.575075 46 H 5.814044 6.860936 8.424835 6.308788 3.967863 47 H 5.432712 7.011890 8.900536 7.515444 5.117083 48 H 6.732089 8.111673 9.907497 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956713 4.509638 0.000000 45 H 4.539716 7.164217 6.067574 1.773178 0.000000 46 H 3.523858 6.455233 6.092838 4.758841 4.400455 47 H 4.916993 6.925782 6.014493 4.911583 4.844835 48 H 3.563054 5.188492 4.586298 4.420282 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716925752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172866685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000003045 -0.000001867 2 9 -0.000000485 -0.000001599 -0.000000936 3 9 0.000002144 0.000002640 0.000001282 4 8 0.000000628 0.000000804 0.000000277 5 7 -0.000002123 0.000000809 0.000000682 6 7 -0.000002054 0.000001341 0.000001428 7 7 -0.000002949 0.000002080 0.000001880 8 7 0.000000435 -0.000000913 -0.000000670 9 7 0.000000067 0.000001986 0.000001175 10 6 -0.000002702 0.000002327 0.000001964 11 6 -0.000002314 0.000001244 0.000001172 12 6 -0.000001484 -0.000000493 -0.000000009 13 6 0.000000216 -0.000000149 -0.000000126 14 6 0.000000736 -0.000001333 -0.000000929 15 6 0.000002306 -0.000001077 -0.000001088 16 6 0.000000267 -0.000001593 -0.000001165 17 6 -0.000000431 -0.000002511 -0.000001625 18 6 -0.000000016 -0.000001403 -0.000000791 19 6 0.000000253 0.000001302 0.000000985 20 6 0.000000039 -0.000000685 -0.000000382 21 6 -0.000000717 -0.000001038 -0.000000608 22 6 -0.000000618 -0.000000416 -0.000000133 23 6 -0.000000054 0.000000749 0.000000412 24 6 0.000000789 0.000001079 0.000000501 25 6 0.000000781 0.000000368 0.000000108 26 6 0.000000475 0.000000204 0.000000059 27 6 0.000001270 0.000001257 0.000000516 28 6 0.000001378 0.000001609 0.000000820 29 6 0.000001142 0.000000873 0.000000343 30 6 0.000000522 -0.000000224 -0.000000247 31 6 0.000000071 -0.000000488 -0.000000360 32 1 -0.000003003 0.000003045 0.000002482 33 1 -0.000002280 0.000000683 0.000000904 34 1 0.000000567 0.000000393 0.000000267 35 1 0.000000338 -0.000001973 -0.000001337 36 1 -0.000000651 -0.000003159 -0.000001879 37 1 -0.000001294 -0.000001876 -0.000000975 38 1 -0.000001222 -0.000000689 -0.000000212 39 1 0.000001374 0.000001903 0.000000989 40 1 0.000001315 0.000000702 0.000000190 41 1 0.000001448 0.000001848 0.000000923 42 1 0.000001361 0.000001154 0.000000508 43 1 0.000000150 -0.000000808 -0.000000534 44 1 -0.000001848 -0.000001015 -0.000000362 45 1 -0.000001709 -0.000000595 -0.000000043 46 1 0.000002715 -0.000000434 -0.000000770 47 1 0.000002723 -0.000001937 -0.000001732 48 1 0.000002600 -0.000000952 -0.000001091 ------------------------------------------------------------------- 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 0.000000209 RMS 0.000000034 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 103 DE= 4.14D-11 DEPred=-4.62D-12 R=-8.95D+00 Trust test=-8.95D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00245 0.00302 0.00345 0.00487 0.00679 Eigenvalues --- 0.00890 0.00970 0.01515 0.01620 0.01657 Eigenvalues --- 0.01812 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02242 0.02292 0.02315 0.02439 Eigenvalues --- 0.02494 0.02642 0.03000 0.03419 0.04690 Eigenvalues --- 0.04847 0.04904 0.05289 0.05526 0.05572 Eigenvalues --- 0.05639 0.06065 0.06499 0.06732 0.07262 Eigenvalues --- 0.07391 0.08494 0.08520 0.09369 0.12765 Eigenvalues --- 0.15269 0.15669 0.15819 0.15918 0.15987 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16042 0.16107 0.16171 0.17075 0.18578 Eigenvalues --- 0.19333 0.20757 0.21405 0.22013 0.22167 Eigenvalues --- 0.22722 0.22979 0.23441 0.23758 0.23978 Eigenvalues --- 0.24380 0.24742 0.24958 0.24979 0.25085 Eigenvalues --- 0.25239 0.25528 0.25842 0.26095 0.27969 Eigenvalues --- 0.28043 0.29642 0.29882 0.30240 0.30665 Eigenvalues --- 0.31893 0.33783 0.34392 0.34476 0.34596 Eigenvalues --- 0.34628 0.34850 0.34909 0.35006 0.35302 Eigenvalues --- 0.35365 0.35390 0.35420 0.35433 0.35456 Eigenvalues --- 0.35670 0.35922 0.36071 0.36788 0.37165 Eigenvalues --- 0.41128 0.41453 0.42302 0.42464 0.42925 Eigenvalues --- 0.43089 0.43886 0.45382 0.46308 0.46572 Eigenvalues --- 0.46877 0.46959 0.47240 0.47374 0.47811 Eigenvalues --- 0.48248 0.48451 0.49448 0.51631 0.52298 Eigenvalues --- 0.53288 0.54266 0.54985 0.56124 0.59486 Eigenvalues --- 0.63872 0.67692 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.07668605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44996167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 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2.09350 A59 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 -0.00000 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3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.487504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984135 6.706141 2 9 0 -2.014574 10.796674 2.824238 3 9 0 2.463413 9.476741 0.054005 4 8 0 1.049186 8.394201 4.507039 5 7 0 1.083134 11.159729 5.095710 6 7 0 2.108404 10.875181 5.925193 7 7 0 2.701500 12.489251 4.454489 8 7 0 -0.529408 7.361505 6.476528 9 7 0 3.815038 4.264634 11.912755 10 6 0 3.051150 11.699305 5.502507 11 6 0 1.454734 12.114441 4.224619 12 6 0 -0.144502 10.404036 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387671 8.321920 4.372470 15 6 0 -1.376570 7.099657 3.447252 16 6 0 -1.519659 7.874142 5.799958 17 6 0 -2.201428 7.296653 8.061839 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111804 6.450758 8.664154 21 6 0 -0.089837 6.417471 10.052388 22 6 0 0.857304 5.853097 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251949 5.351320 8.964666 25 6 0 1.295234 5.915000 8.134222 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203454 9.323689 2.033173 28 6 0 1.350293 9.800759 0.738574 29 6 0 0.393817 10.599937 0.128340 30 6 0 -0.749693 10.926430 0.851602 31 6 0 -0.894277 10.448267 2.144984 32 1 0 4.024239 11.735317 5.973459 33 1 0 0.793853 12.501166 3.462047 34 1 0 0.850299 7.942214 5.352176 35 1 0 -2.242558 8.956601 4.125283 36 1 0 -2.739556 7.104314 8.979502 37 1 0 -0.985687 6.852016 10.484582 38 1 0 0.697522 5.832682 11.965098 39 1 0 3.163963 4.934987 8.549188 40 1 0 1.454673 5.937259 7.061540 41 1 0 1.972485 8.706368 2.480781 42 1 0 0.542979 10.955984 -0.885297 43 1 0 -1.530232 11.547963 0.425600 44 1 0 -0.974825 11.057147 4.873911 45 1 0 -0.276668 10.078842 6.177619 46 1 0 -0.498249 6.482897 3.650943 47 1 0 -2.273616 6.494573 3.601252 48 1 0 -1.346434 7.412660 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622064 4.241500 4.795982 0.000000 5 N 5.414142 3.858392 5.491485 2.827690 0.000000 6 N 5.917568 5.159558 6.045867 3.047682 1.349144 7 N 7.604047 5.269146 5.338180 4.416145 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351259 9 N 9.344871 12.619551 13.023936 8.918963 10.073616 10 C 7.198117 5.800813 5.913662 3.990305 2.080796 11 C 6.559095 3.966570 5.036756 3.752921 1.344753 12 C 4.052488 3.005827 5.794336 2.422952 1.442408 13 C 4.016688 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744798 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302183 9.520448 4.940415 5.874489 18 C 2.541750 6.310322 8.754661 4.026179 5.293011 19 C 8.184144 11.505256 12.134860 7.886120 9.076857 20 C 3.979980 7.583738 9.424505 4.683722 5.987627 21 C 4.700483 8.667651 10.763172 5.996309 6.959420 22 C 6.075093 9.888156 11.540052 6.874731 7.861837 23 C 6.759627 10.151787 11.112557 6.676678 7.915328 24 C 6.290318 9.249862 9.821593 5.529575 7.076197 25 C 4.973019 7.936088 8.907331 4.400390 6.065041 26 C 5.254780 2.375997 3.627857 2.357634 2.958364 27 C 6.423553 3.626454 2.351176 2.647218 3.572765 28 C 7.602478 4.082177 1.346350 4.033658 4.571959 29 C 7.848387 3.620348 2.355913 4.946493 5.046116 30 C 6.926490 2.346925 3.614112 4.796912 4.628837 31 C 5.593848 1.355670 4.073099 3.684500 3.622584 32 H 7.992782 6.875021 6.525127 4.707907 3.122795 33 H 6.729540 3.346544 4.852766 4.245511 2.133539 34 H 4.077371 4.769267 5.746958 0.978828 3.236107 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214319 10.600179 6.001774 6.792878 37 H 4.426914 8.677546 11.295239 6.500005 7.202525 38 H 6.776696 10.749511 12.580607 7.893522 8.701415 39 H 7.115673 9.692867 9.658490 5.725156 7.416453 40 H 4.911194 7.321497 7.915241 3.567417 5.592560 41 H 6.561700 4.514862 2.593015 2.248477 3.694289 42 H 8.887208 4.508560 2.599714 5.991349 6.008803 43 H 7.368378 2.559783 4.514116 5.766954 5.365662 44 H 4.108953 2.313025 6.127860 3.364892 2.072417 45 H 3.472613 3.844576 6.735668 2.717856 2.046437 46 H 4.221858 4.646649 5.538276 2.603946 5.144013 47 H 3.518552 4.379375 6.626895 3.933198 5.938422 48 H 4.646045 3.475290 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428086 6.389146 0.000000 9 N 9.080904 11.158405 7.616915 0.000000 10 C 1.321595 1.358164 5.708382 9.846276 0.000000 11 C 2.203407 1.322025 5.621238 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958884 3.466709 13 C 3.268516 4.342281 2.936266 9.932652 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704368 6.833220 3.156383 10.327385 6.707126 16 C 4.710070 6.397476 1.304278 8.879968 5.967633 17 C 5.995479 8.000921 2.305009 7.760191 7.315948 18 C 5.206140 7.320034 1.376169 6.856137 6.510283 19 C 8.151390 10.288443 6.471240 1.163345 9.003687 20 C 5.573494 7.803281 2.454857 5.389480 6.795808 21 C 6.460432 8.717485 3.724406 4.831534 7.646240 22 C 7.173275 9.427688 4.867728 3.509034 8.248508 23 C 7.104953 9.308391 5.075074 2.592286 8.078901 24 C 6.306507 8.455403 4.238823 3.509326 7.274763 25 C 5.490396 7.664124 2.858259 4.832229 6.592978 26 C 3.957619 4.230529 4.394418 11.253337 4.541640 27 C 4.286477 4.257663 5.157168 11.402656 4.592800 28 C 5.350713 4.781399 6.512092 12.711647 5.403004 29 C 6.051370 5.254567 7.186048 13.809898 6.095220 30 C 5.823458 5.228187 6.663108 13.695452 6.055960 31 C 4.846476 4.735931 5.331370 12.482961 5.329582 32 H 2.100616 2.150656 6.333957 9.546209 1.081663 33 H 3.230938 2.150396 6.103624 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084274 4.356843 35 H 5.084437 6.085368 3.317765 10.924915 6.119029 36 H 6.859370 8.892602 3.348997 7.722076 8.169193 37 H 6.822557 9.040785 4.065990 5.637480 8.038243 38 H 7.993612 10.234016 5.828127 3.490047 9.040018 39 H 6.579168 8.605075 4.881075 3.490968 7.419635 40 H 5.108984 7.160998 2.511433 5.648299 6.179037 41 H 4.072615 4.328647 4.902460 10.587074 4.387712 42 H 6.988551 5.960154 8.262370 14.807791 6.902715 43 H 6.628562 5.918237 7.425753 14.614155 6.840098 44 H 3.262608 3.967645 4.052721 10.891573 4.125042 45 H 2.527141 4.201039 2.745386 9.134487 3.762452 46 H 5.590975 6.852763 2.959197 9.580328 6.575517 47 H 6.617592 7.836833 3.472901 10.541604 7.684864 48 H 6.029052 6.810068 4.157567 11.271056 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953140 2.505738 1.501881 2.481033 17 C 7.162601 4.732609 4.781330 3.914692 4.691866 18 C 6.619172 4.331635 4.226596 3.661970 4.345315 19 C 10.280048 8.883222 8.850713 8.889016 9.228087 20 C 7.320535 5.299245 5.225586 4.916118 5.463734 21 C 8.294821 6.323209 6.462132 6.129663 6.763791 22 C 9.165997 7.399221 7.522829 7.323895 7.872012 23 C 9.168650 7.597675 7.555121 7.514636 7.902946 24 C 8.297192 6.772482 6.532925 6.569593 6.831155 25 C 7.330996 5.582353 5.284284 5.209800 5.523552 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691547 3.804255 4.784204 4.697730 29 C 4.494304 5.048774 4.347008 5.135728 5.138231 30 C 4.200965 4.366715 3.844401 4.425721 4.666323 31 C 3.552305 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157564 6.595697 7.552470 33 H 1.080664 2.847655 3.526305 4.801460 5.821276 34 H 4.363967 2.663329 1.921356 2.472349 3.049193 35 H 4.863310 2.745129 2.170150 1.093048 2.158217 36 H 8.080987 5.685916 5.840155 4.953272 5.697679 37 H 8.534396 6.468449 6.753670 6.299216 7.052527 38 H 9.997444 8.253891 8.482750 8.257865 8.857809 39 H 8.553825 7.242118 6.880431 7.045116 7.164634 40 H 6.797478 5.117076 4.578753 4.582208 4.736051 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318322 6.093918 5.431328 6.189492 6.109575 43 H 4.864510 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225930 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705159 27 C 4.868799 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515601 7.875303 11.751340 8.693168 29 C 6.577128 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201849 7.933824 12.641746 9.044876 31 C 4.513985 6.830116 6.574569 11.406491 7.713096 32 H 6.758224 7.926033 7.030335 8.799370 7.104474 33 H 5.676928 7.564175 7.156226 11.192532 8.008404 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175210 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236388 9.647091 6.839883 42 H 7.644924 10.048567 9.603978 13.824590 10.567638 43 H 6.510054 8.765631 8.639021 13.542158 9.826065 44 H 3.359454 5.080232 4.953284 9.799771 6.063458 45 H 2.558976 3.872410 3.486076 8.044667 4.415513 46 H 2.756285 4.797814 4.168872 8.518038 5.050295 47 H 2.702956 4.532701 4.421028 9.433047 5.596885 48 H 3.435156 5.726858 5.396925 10.189356 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968026 8.999712 8.949289 7.849514 6.649638 27 C 8.627080 9.520708 9.268770 8.057583 6.989305 28 C 10.013378 10.905017 10.627662 9.395694 8.354506 29 C 10.780245 11.773019 11.622378 10.444199 9.319621 30 C 10.267453 11.363582 11.376930 10.291429 9.073737 31 C 8.911873 10.034647 10.110801 9.076655 7.824030 32 H 7.864017 8.295913 8.019439 7.269371 6.781774 33 H 9.012483 9.970217 10.029838 9.139209 8.090623 34 H 5.029979 5.920664 5.768062 4.661270 3.470929 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174438 8.951738 8.568083 7.305834 6.341277 42 H 11.858815 12.839131 12.658990 11.461003 10.359977 43 H 11.003260 12.152269 12.248429 11.207984 9.956726 44 H 7.009025 8.164337 8.484998 7.726759 6.498036 45 H 5.334264 6.431821 6.740006 6.042433 4.861764 46 H 6.414793 7.393732 7.255761 6.089310 4.861983 47 H 6.811166 7.960486 8.092406 7.110131 5.798310 48 H 7.818126 8.910500 8.888984 7.764516 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507772 5.412821 6.188419 6.973842 7.048272 33 H 3.029092 3.507965 3.875453 3.858537 3.417126 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101933 36 H 7.271821 8.290021 9.587000 10.019006 9.199505 37 H 8.272373 9.073469 10.446845 11.099627 10.461876 38 H 9.975326 10.539746 11.925040 12.764318 12.310584 39 H 8.075406 8.097083 9.379276 10.520269 10.510324 40 H 5.840401 6.067578 7.410630 8.422307 8.265252 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685521 4.786147 5.491314 5.257805 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364395 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984729 4.935566 0.000000 35 H 2.822147 7.099984 4.714193 3.478507 0.000000 36 H 7.829286 8.731060 8.488421 5.171714 5.219332 37 H 9.082416 8.324436 9.186711 5.558865 6.815402 38 H 10.966863 9.044771 10.806471 6.942925 8.936758 39 H 9.374401 7.322495 9.420376 4.961587 8.060694 40 H 7.073845 6.434599 7.515179 2.703154 5.604244 41 H 3.371245 5.057966 4.092987 3.176183 4.531400 42 H 3.392061 7.731045 4.620598 6.934213 6.071462 43 H 2.137768 7.852769 3.940809 6.552824 4.572769 44 H 2.797189 5.163290 2.684543 3.641789 2.565129 45 H 4.096348 4.613393 3.793152 2.552761 3.055525 46 H 4.260153 7.309917 6.158309 2.615794 3.063792 47 H 4.433395 8.529698 6.745955 3.862672 2.517371 48 H 3.079702 7.765088 5.621470 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732138 9.991790 7.243514 5.377681 42 H 11.087139 12.184151 13.834911 11.494845 9.443040 43 H 9.714820 11.114476 13.068563 11.478658 9.188328 44 H 5.966158 7.011625 8.965306 8.253367 6.074656 45 H 4.771182 5.428172 7.243882 6.627331 4.575103 46 H 5.814049 6.860938 8.424834 6.308773 3.967846 47 H 5.432721 7.011901 8.900543 7.515426 5.117062 48 H 6.732094 8.111674 9.907495 8.018150 5.634687 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509639 0.000000 45 H 4.539712 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455240 6.092841 4.758838 4.400455 47 H 4.916997 6.925787 6.014495 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420280 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717425783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173366519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000012 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 232. 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 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 367. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000278 -0.000002994 -0.000001862 2 9 -0.000000480 -0.000001582 -0.000000924 3 9 0.000002155 0.000002624 0.000001275 4 8 0.000000668 0.000000726 0.000000400 5 7 -0.000002057 0.000000706 0.000000908 6 7 -0.000002311 0.000001481 0.000001285 7 7 -0.000002703 0.000002219 0.000001906 8 7 0.000000383 -0.000000845 -0.000000671 9 7 0.000000127 0.000001950 0.000001229 10 6 -0.000002740 0.000002276 0.000001940 11 6 -0.000002427 0.000001002 0.000001150 12 6 -0.000001374 -0.000000312 0.000000016 13 6 0.000000017 -0.000000142 -0.000000154 14 6 0.000000806 -0.000001239 -0.000000986 15 6 0.000002270 -0.000001159 -0.000001160 16 6 0.000000480 -0.000001715 -0.000001051 17 6 -0.000000329 -0.000002568 -0.000001565 18 6 0.000000058 -0.000001408 -0.000000899 19 6 0.000000102 0.000001391 0.000000875 20 6 0.000000018 -0.000000672 -0.000000494 21 6 -0.000000693 -0.000001092 -0.000000569 22 6 -0.000000732 -0.000000371 -0.000000119 23 6 0.000000113 0.000000667 0.000000406 24 6 0.000000796 0.000001095 0.000000534 25 6 0.000000731 0.000000448 0.000000130 26 6 0.000000524 0.000000156 0.000000004 27 6 0.000001138 0.000001260 0.000000643 28 6 0.000001431 0.000001606 0.000000758 29 6 0.000001148 0.000000869 0.000000330 30 6 0.000000423 -0.000000205 -0.000000176 31 6 0.000000169 -0.000000544 -0.000000364 32 1 -0.000002994 0.000003055 0.000002500 33 1 -0.000002300 0.000000729 0.000000839 34 1 0.000000551 0.000000463 0.000000170 35 1 0.000000364 -0.000001976 -0.000001320 36 1 -0.000000733 -0.000003139 -0.000001879 37 1 -0.000001297 -0.000001919 -0.000000960 38 1 -0.000001240 -0.000000708 -0.000000213 39 1 0.000001382 0.000001931 0.000000973 40 1 0.000001343 0.000000698 0.000000226 41 1 0.000001457 0.000001851 0.000000907 42 1 0.000001368 0.000001159 0.000000480 43 1 0.000000158 -0.000000801 -0.000000545 44 1 -0.000001832 -0.000001017 -0.000000288 45 1 -0.000001694 -0.000000647 -0.000000125 46 1 0.000002711 -0.000000424 -0.000000762 47 1 0.000002729 -0.000001924 -0.000001722 48 1 0.000002596 -0.000000957 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000024 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 104 DE= -4.37D-11 DEPred=-7.49D-12 R= 5.83D+00 Trust test= 5.83D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00236 0.00292 0.00327 0.00454 0.00733 Eigenvalues --- 0.00887 0.00968 0.01519 0.01617 0.01657 Eigenvalues --- 0.01812 0.01908 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02291 0.02315 0.02442 Eigenvalues --- 0.02494 0.02620 0.03001 0.03424 0.04689 Eigenvalues --- 0.04844 0.04891 0.05290 0.05531 0.05577 Eigenvalues --- 0.05640 0.06070 0.06486 0.06748 0.07313 Eigenvalues --- 0.07389 0.08486 0.08546 0.09375 0.12785 Eigenvalues --- 0.15337 0.15695 0.15828 0.15927 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16046 0.16104 0.16183 0.17136 0.18595 Eigenvalues --- 0.19433 0.20732 0.21416 0.22016 0.22155 Eigenvalues --- 0.22690 0.22978 0.23455 0.23753 0.23985 Eigenvalues --- 0.24379 0.24742 0.24956 0.24983 0.25085 Eigenvalues --- 0.25233 0.25528 0.25841 0.26095 0.27967 Eigenvalues --- 0.28097 0.29644 0.29893 0.30235 0.30675 Eigenvalues --- 0.31918 0.33777 0.34394 0.34475 0.34601 Eigenvalues --- 0.34627 0.34850 0.34911 0.35004 0.35303 Eigenvalues --- 0.35365 0.35390 0.35418 0.35432 0.35457 Eigenvalues --- 0.35670 0.35921 0.36077 0.36783 0.37175 Eigenvalues --- 0.41132 0.41455 0.42297 0.42547 0.42926 Eigenvalues --- 0.43109 0.43942 0.45382 0.46352 0.46589 Eigenvalues --- 0.46884 0.46988 0.47238 0.47395 0.47816 Eigenvalues --- 0.48248 0.48581 0.49413 0.51711 0.52400 Eigenvalues --- 0.53309 0.54293 0.54909 0.56131 0.59521 Eigenvalues --- 0.64058 0.67677 1.25878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.37933703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36314327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55480 -0.00000 0.00000 -0.00001 -0.00001 -1.55481 D15 2.58893 -0.00000 0.00000 -0.00001 -0.00001 2.58892 D16 0.54002 -0.00000 0.00000 -0.00001 -0.00001 0.54000 D17 1.47930 -0.00000 0.00000 -0.00001 -0.00001 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66017 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 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 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.434296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014574 10.796682 2.824240 3 9 0 2.463399 9.476728 0.053994 4 8 0 1.049183 8.394203 4.507036 5 7 0 1.083141 11.159724 5.095713 6 7 0 2.108400 10.875177 5.925211 7 7 0 2.701525 12.489226 4.454496 8 7 0 -0.529408 7.361511 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699290 5.502526 11 6 0 1.454758 12.114423 4.224616 12 6 0 -0.144500 10.404040 5.144507 13 6 0 -0.084155 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447251 16 6 0 -1.519660 7.874145 5.799958 17 6 0 -2.201431 7.296645 8.061835 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736826 11.211174 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089849 6.417448 10.052385 22 6 0 0.857293 5.853079 10.892011 23 6 0 2.034608 5.316326 10.349438 24 6 0 2.251965 5.351354 8.964669 25 6 0 1.295248 5.915030 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033167 28 6 0 1.350282 9.800752 0.738567 29 6 0 0.393808 10.599933 0.128334 30 6 0 -0.749698 10.926432 0.851600 31 6 0 -0.894280 10.448271 2.144983 32 1 0 4.024241 11.735299 5.973489 33 1 0 0.793888 12.501146 3.462033 34 1 0 0.850297 7.942218 5.352174 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985711 6.851971 10.484578 38 1 0 0.697501 5.832644 11.965094 39 1 0 3.163991 4.935043 8.549194 40 1 0 1.454698 5.937307 7.061545 41 1 0 1.972476 8.706362 2.480774 42 1 0 0.542968 10.955977 -0.885303 43 1 0 -1.530236 11.547967 0.425600 44 1 0 -0.974819 11.057156 4.873909 45 1 0 -0.276670 10.078844 6.177617 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795982 0.000000 5 N 5.414149 3.858397 5.491495 2.827685 0.000000 6 N 5.917566 5.159563 6.045896 3.047686 1.349144 7 N 7.604054 5.269158 5.338189 4.416131 2.190412 8 N 2.553796 5.229276 7.394591 2.727142 4.351251 9 N 9.344872 12.619550 13.023939 8.918964 10.073601 10 C 7.198118 5.800822 5.913691 3.990300 2.080796 11 C 6.559108 3.966580 5.036753 3.752905 1.344753 12 C 4.052498 3.005825 5.794339 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648898 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250360 17 C 1.714951 6.302188 9.520447 4.940417 5.874493 18 C 2.541750 6.310325 8.754661 4.026180 5.293008 19 C 8.184145 11.505255 12.134862 7.886121 9.076843 20 C 3.979980 7.583739 9.424505 4.683724 5.987620 21 C 4.700482 8.667660 10.763181 5.996319 6.959431 22 C 6.075093 9.888163 11.540061 6.874739 7.861842 23 C 6.759628 10.151787 11.112559 6.676679 7.915315 24 C 6.290320 9.249855 9.821585 5.529567 7.076166 25 C 4.973020 7.936081 8.907322 4.400380 6.065011 26 C 5.254782 2.375997 3.627857 2.357634 2.958370 27 C 6.423553 3.626454 2.351176 2.647218 3.572773 28 C 7.602478 4.082177 1.346350 4.033659 4.571969 29 C 7.848388 3.620348 2.355913 4.946493 5.046127 30 C 6.926492 2.346925 3.614112 4.796912 4.628846 31 C 5.593851 1.355670 4.073099 3.684500 3.622591 32 H 7.992779 6.875031 6.525165 4.707905 3.122795 33 H 6.729559 3.346556 4.852741 4.245490 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236098 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792883 37 H 4.426912 8.677562 11.295255 6.500021 7.202551 38 H 6.776694 10.749522 12.580621 7.893535 8.701430 39 H 7.115675 9.692855 9.658475 5.725140 7.416408 40 H 4.911197 7.321484 7.915223 3.567394 5.592512 41 H 6.561699 4.514862 2.593015 2.248477 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008815 43 H 7.368382 2.559783 4.514116 5.766954 5.365672 44 H 4.108969 2.313024 6.127861 3.364892 2.072418 45 H 3.472620 3.844572 6.735672 2.717857 2.046436 46 H 4.221853 4.646649 5.538267 2.603947 5.144011 47 H 3.518541 4.379377 6.626888 3.933199 5.938421 48 H 4.646040 3.475290 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428073 6.389132 0.000000 9 N 9.080882 11.158371 7.616916 0.000000 10 C 1.321595 1.358164 5.708366 9.846241 0.000000 11 C 2.203407 1.322025 5.621228 11.238213 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268521 4.342277 2.936266 9.932652 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327393 6.707127 16 C 4.710064 6.397472 1.304278 8.879969 5.967626 17 C 5.995473 8.000923 2.305009 7.760192 7.315942 18 C 5.206128 7.320025 1.376169 6.856138 6.510269 19 C 8.151368 10.288411 6.471241 1.163345 9.003654 20 C 5.573478 7.803264 2.454857 5.389481 6.795788 21 C 6.460434 8.717489 3.724408 4.831534 7.646239 22 C 7.173273 9.427685 4.867730 3.509034 8.248501 23 C 7.104931 9.308362 5.075075 2.592286 8.078870 24 C 6.306468 8.455352 4.238822 3.509326 7.274711 25 C 5.490357 7.664077 2.858257 4.832229 6.592929 26 C 3.957633 4.230533 4.394417 11.253338 4.541653 27 C 4.286499 4.257667 5.157167 11.402658 4.592819 28 C 5.350739 4.781410 6.512091 12.711649 5.403030 29 C 6.051393 5.254585 7.186047 13.809899 6.095246 30 C 5.823476 5.228205 6.663108 13.695453 6.055982 31 C 4.846489 4.735943 5.331370 12.482962 5.329598 32 H 2.100616 2.150656 6.333939 9.546165 1.081663 33 H 3.230938 2.150396 6.103617 12.181215 3.146720 34 H 3.242444 4.990807 1.872159 8.084275 4.356831 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859365 8.892606 3.348997 7.722078 8.169188 37 H 6.822576 9.040810 4.065994 5.637479 8.038261 38 H 7.993620 10.234025 5.828129 3.490046 9.040022 39 H 6.579114 8.605004 4.881074 3.490969 7.419565 40 H 5.108928 7.160931 2.511430 5.648299 6.178970 41 H 4.072638 4.328644 4.902458 10.587076 4.387728 42 H 6.988576 5.960174 8.262369 14.807792 6.902744 43 H 6.628578 5.918258 7.425753 14.614155 6.840120 44 H 3.262605 3.967649 4.052724 10.891571 4.125043 45 H 2.527135 4.201039 2.745383 9.134485 3.762448 46 H 5.590979 6.852754 2.959202 9.580337 6.575515 47 H 6.617593 7.836830 3.472903 10.541611 7.684863 48 H 6.029060 6.810068 4.157570 11.271064 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732617 4.781333 3.914692 4.691862 18 C 6.619169 4.331638 4.226599 3.661970 4.345316 19 C 10.280027 8.883219 8.850713 8.889018 9.228094 20 C 7.320525 5.299246 5.225587 4.916119 5.463736 21 C 8.294831 6.323224 6.462141 6.129666 6.763791 22 C 9.166000 7.399232 7.522837 7.323898 7.872013 23 C 9.168631 7.597673 7.555121 7.514637 7.902952 24 C 8.297153 6.772467 6.532918 6.569593 6.831164 25 C 7.330959 5.582338 5.284275 5.209799 5.523561 26 C 3.187110 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688147 28 C 4.185275 4.691550 3.804255 4.784202 4.697725 29 C 4.494309 5.048776 4.347008 5.135727 5.138226 30 C 4.200974 4.366716 3.844401 4.425720 4.666320 31 C 3.552311 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526295 4.801458 5.821268 34 H 4.363950 2.663327 1.921355 2.472348 3.049196 35 H 4.863314 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685926 5.840158 4.953271 5.697674 37 H 8.534426 6.468476 6.753687 6.299222 7.052524 38 H 9.997459 8.253909 8.482762 8.257869 8.857809 39 H 8.553768 7.242093 6.880417 7.045114 7.164646 40 H 6.797422 5.117047 4.578735 4.582205 4.736065 41 H 3.863147 3.802522 2.722929 3.875166 3.838192 42 H 5.318329 6.093920 5.431328 6.189491 6.109570 43 H 4.864523 5.049448 4.694522 5.099555 5.379722 44 H 2.728047 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181710 2.753117 4.188104 46 H 5.988105 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577127 8.977049 8.524011 12.809455 9.495017 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758214 7.926022 7.030317 8.799328 7.104448 33 H 5.676930 7.564188 7.156227 11.192514 8.008399 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236388 9.647092 6.839884 42 H 7.644923 10.048568 9.603979 13.824591 10.567639 43 H 6.510055 8.765634 8.639023 13.542159 9.826066 44 H 3.359461 5.080245 4.953292 9.799770 6.063462 45 H 2.558975 3.872417 3.486079 8.044666 4.415514 46 H 2.756285 4.797811 4.168874 8.518047 5.050299 47 H 2.702954 4.532693 4.421026 9.433053 5.596886 48 H 3.435156 5.726855 5.396926 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949290 7.849506 6.649630 27 C 8.627090 9.520717 9.268771 8.057576 6.989296 28 C 10.013387 10.905026 10.627663 9.395687 8.354497 29 C 10.780254 11.773027 11.622379 10.444192 9.319614 30 C 10.267462 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824022 32 H 7.864010 8.295899 8.019400 7.269310 6.781719 33 H 9.012497 9.970225 10.029823 9.139175 8.090591 34 H 5.029988 5.920671 5.768063 4.661263 3.470920 35 H 6.797941 8.064090 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174448 8.951746 8.568084 7.305826 6.341268 42 H 11.858824 12.839139 12.658991 11.460996 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009042 8.164350 8.484998 7.726748 6.498025 45 H 5.334280 6.431833 6.740006 6.042418 4.861748 46 H 6.414794 7.393735 7.255769 6.089323 4.861995 47 H 6.811160 7.960483 8.092411 7.110143 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507788 5.412846 6.188452 6.973875 7.048298 33 H 3.029078 3.507942 3.875432 3.858526 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062269 4.101934 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272389 9.073485 10.446861 11.099643 10.461892 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075392 8.097068 9.379262 10.520255 10.510311 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960108 4.030724 45 H 3.453170 4.465140 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002524 5.433623 48 H 2.665100 3.207609 3.966966 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364412 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984718 4.935548 0.000000 35 H 2.822148 7.099984 4.714199 3.478506 0.000000 36 H 7.829289 8.731049 8.488438 5.171716 5.219331 37 H 9.082432 8.324448 9.186745 5.558879 6.815406 38 H 10.966875 9.044770 10.806491 6.942936 8.936761 39 H 9.374388 7.322415 9.420323 4.961574 8.060691 40 H 7.073831 6.434527 7.515127 2.703132 5.604241 41 H 3.371245 5.057989 4.092960 3.176183 4.531398 42 H 3.392061 7.731082 4.620588 6.934213 6.071462 43 H 2.137768 7.852794 3.940816 6.552823 4.572770 44 H 2.797189 5.163289 2.684553 3.641788 2.565132 45 H 4.096347 4.613387 3.793156 2.552760 3.055520 46 H 4.260151 7.309917 6.158293 2.615798 3.063792 47 H 4.433395 8.529697 6.745950 3.862674 2.517371 48 H 3.079701 7.765097 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991803 7.243498 5.377660 42 H 11.087140 12.184167 13.834924 11.494831 9.443024 43 H 9.714823 11.114492 13.068575 11.478646 9.188314 44 H 5.966173 7.011655 8.965326 8.253346 6.074633 45 H 4.771191 5.428201 7.243902 6.627308 4.575074 46 H 5.814045 6.860936 8.424835 6.308789 3.967863 47 H 5.432712 7.011889 8.900536 7.515444 5.117084 48 H 6.732089 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956714 4.509639 0.000000 45 H 4.539715 7.164217 6.067574 1.773178 0.000000 46 H 3.523858 6.455234 6.092838 4.758841 4.400455 47 H 4.916992 6.925782 6.014494 4.911583 4.844835 48 H 3.563054 5.188493 4.586298 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716972481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172913403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2315 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3132 1476. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000167 -0.000003040 -0.000001883 2 9 -0.000000468 -0.000001605 -0.000000940 3 9 0.000002158 0.000002640 0.000001269 4 8 0.000000619 0.000000776 0.000000266 5 7 -0.000002083 0.000000785 0.000000741 6 7 -0.000002119 0.000001390 0.000001324 7 7 -0.000002861 0.000002123 0.000001871 8 7 0.000000385 -0.000000881 -0.000000687 9 7 0.000000121 0.000001954 0.000001219 10 6 -0.000002697 0.000002290 0.000002019 11 6 -0.000002414 0.000001170 0.000001211 12 6 -0.000001459 -0.000000470 -0.000000009 13 6 0.000000220 -0.000000114 -0.000000152 14 6 0.000000731 -0.000001339 -0.000000917 15 6 0.000002315 -0.000001067 -0.000001080 16 6 0.000000325 -0.000001621 -0.000001152 17 6 -0.000000455 -0.000002501 -0.000001602 18 6 0.000000020 -0.000001406 -0.000000843 19 6 -0.000000036 0.000001471 0.000000739 20 6 0.000000042 -0.000000694 -0.000000375 21 6 -0.000000704 -0.000001044 -0.000000564 22 6 -0.000000441 -0.000000496 -0.000000195 23 6 0.000000046 0.000000689 0.000000506 24 6 0.000000767 0.000001070 0.000000685 25 6 0.000000825 0.000000343 0.000000116 26 6 0.000000473 0.000000202 0.000000058 27 6 0.000001246 0.000001265 0.000000540 28 6 0.000001377 0.000001593 0.000000849 29 6 0.000001145 0.000000885 0.000000319 30 6 0.000000509 -0.000000222 -0.000000239 31 6 0.000000075 -0.000000510 -0.000000319 32 1 -0.000002996 0.000003059 0.000002479 33 1 -0.000002286 0.000000701 0.000000882 34 1 0.000000583 0.000000384 0.000000279 35 1 0.000000335 -0.000001972 -0.000001338 36 1 -0.000000654 -0.000003164 -0.000001864 37 1 -0.000001310 -0.000001862 -0.000000977 38 1 -0.000001239 -0.000000674 -0.000000244 39 1 0.000001337 0.000001917 0.000000977 40 1 0.000001305 0.000000704 0.000000175 41 1 0.000001450 0.000001851 0.000000916 42 1 0.000001361 0.000001156 0.000000504 43 1 0.000000147 -0.000000806 -0.000000540 44 1 -0.000001841 -0.000001008 -0.000000374 45 1 -0.000001715 -0.000000588 -0.000000052 46 1 0.000002708 -0.000000433 -0.000000772 47 1 0.000002719 -0.000001944 -0.000001735 48 1 0.000002600 -0.000000955 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000040 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 105 DE= 2.27D-11 DEPred=-6.43D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00245 0.00301 0.00347 0.00502 0.00665 Eigenvalues --- 0.00895 0.00974 0.01516 0.01623 0.01657 Eigenvalues --- 0.01812 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02242 0.02290 0.02316 0.02439 Eigenvalues --- 0.02494 0.02642 0.03002 0.03423 0.04691 Eigenvalues --- 0.04846 0.04910 0.05285 0.05524 0.05571 Eigenvalues --- 0.05640 0.06067 0.06506 0.06732 0.07249 Eigenvalues --- 0.07392 0.08507 0.08545 0.09368 0.12764 Eigenvalues --- 0.15233 0.15674 0.15820 0.15918 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16044 0.16105 0.16174 0.17066 0.18587 Eigenvalues --- 0.19332 0.20771 0.21351 0.22011 0.22183 Eigenvalues --- 0.22753 0.22981 0.23441 0.23756 0.23983 Eigenvalues --- 0.24391 0.24744 0.24956 0.24978 0.25086 Eigenvalues --- 0.25237 0.25526 0.25845 0.26067 0.27968 Eigenvalues --- 0.28087 0.29633 0.29884 0.30247 0.30677 Eigenvalues --- 0.31882 0.33773 0.34388 0.34473 0.34597 Eigenvalues --- 0.34621 0.34849 0.34903 0.35000 0.35303 Eigenvalues --- 0.35364 0.35390 0.35424 0.35433 0.35455 Eigenvalues --- 0.35670 0.35922 0.36073 0.36785 0.37130 Eigenvalues --- 0.40880 0.41432 0.42302 0.42612 0.42945 Eigenvalues --- 0.43066 0.43984 0.45380 0.46450 0.46592 Eigenvalues --- 0.46880 0.47015 0.47251 0.47382 0.47817 Eigenvalues --- 0.48260 0.48607 0.49418 0.51684 0.52407 Eigenvalues --- 0.53291 0.54296 0.54960 0.56120 0.59488 Eigenvalues --- 0.63956 0.67539 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.91642043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44544621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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=-9.803895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995474 7.984136 6.706141 2 9 0 -2.014575 10.796672 2.824238 3 9 0 2.463413 9.476742 0.054005 4 8 0 1.049186 8.394201 4.507039 5 7 0 1.083133 11.159729 5.095711 6 7 0 2.108402 10.875181 5.925195 7 7 0 2.701500 12.489250 4.454492 8 7 0 -0.529408 7.361504 6.476527 9 7 0 3.815038 4.264634 11.912754 10 6 0 3.051148 11.699305 5.502511 11 6 0 1.454734 12.114440 4.224620 12 6 0 -0.144503 10.404036 5.144509 13 6 0 -0.084153 9.167634 4.204677 14 6 0 -1.387671 8.321919 4.372469 15 6 0 -1.376569 7.099656 3.447252 16 6 0 -1.519659 7.874142 5.799957 17 6 0 -2.201427 7.296654 8.061839 18 6 0 -0.888154 7.035746 7.764558 19 6 0 3.016165 4.736812 11.211171 20 6 0 0.111804 6.450759 8.664153 21 6 0 -0.089834 6.417475 10.052388 22 6 0 0.857306 5.853101 10.892013 23 6 0 2.034604 5.316316 10.349436 24 6 0 2.251947 5.351316 8.964665 25 6 0 1.295232 5.914996 8.134221 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203454 9.323690 2.033173 28 6 0 1.350293 9.800759 0.738574 29 6 0 0.393817 10.599938 0.128339 30 6 0 -0.749693 10.926430 0.851602 31 6 0 -0.894277 10.448266 2.144983 32 1 0 4.024237 11.735317 5.973464 33 1 0 0.793854 12.501165 3.462048 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242558 8.956600 4.125282 36 1 0 -2.739555 7.104316 8.979503 37 1 0 -0.985683 6.852023 10.484583 38 1 0 0.697526 5.832689 11.965098 39 1 0 3.163960 4.934980 8.549187 40 1 0 1.454670 5.937252 7.061539 41 1 0 1.972485 8.706370 2.480782 42 1 0 0.542979 10.955984 -0.885297 43 1 0 -1.530232 11.547962 0.425599 44 1 0 -0.974826 11.057148 4.873910 45 1 0 -0.276670 10.078842 6.177619 46 1 0 -0.498248 6.482897 3.650943 47 1 0 -2.273615 6.494571 3.601252 48 1 0 -1.346433 7.412659 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893025 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622064 4.241500 4.795982 0.000000 5 N 5.414140 3.858393 5.491486 2.827690 0.000000 6 N 5.917565 5.159559 6.045870 3.047682 1.349144 7 N 7.604045 5.269148 5.338181 4.416145 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351258 9 N 9.344871 12.619551 13.023936 8.918962 10.073615 10 C 7.198114 5.800814 5.913665 3.990305 2.080796 11 C 6.559094 3.966571 5.036757 3.752920 1.344753 12 C 4.052487 3.005826 5.794336 2.422952 1.442408 13 C 4.016687 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744798 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200123 7.172807 2.922510 4.250361 17 C 1.714952 6.302183 9.520447 4.940414 5.874487 18 C 2.541750 6.310322 8.754661 4.026178 5.293009 19 C 8.184144 11.505255 12.134860 7.886120 9.076856 20 C 3.979980 7.583738 9.424505 4.683722 5.987626 21 C 4.700483 8.667650 10.763171 5.996308 6.959416 22 C 6.075093 9.888155 11.540051 6.874729 7.861833 23 C 6.759627 10.151786 11.112557 6.676678 7.915327 24 C 6.290318 9.249863 9.821594 5.529576 7.076199 25 C 4.973018 7.936089 8.907333 4.400392 6.065043 26 C 5.254780 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033659 4.571959 29 C 7.848387 3.620348 2.355913 4.946493 5.046117 30 C 6.926489 2.346925 3.614112 4.796912 4.628838 31 C 5.593847 1.355670 4.073099 3.684500 3.622585 32 H 7.992779 6.875022 6.525131 4.707907 3.122795 33 H 6.729540 3.346546 4.852764 4.245510 2.133539 34 H 4.077370 4.769266 5.746958 0.978828 3.236107 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214318 10.600179 6.001774 6.792875 37 H 4.426914 8.677544 11.295236 6.500002 7.202518 38 H 6.776696 10.749509 12.580605 7.893520 8.701409 39 H 7.115672 9.692868 9.658492 5.725158 7.416457 40 H 4.911194 7.321499 7.915244 3.567420 5.592565 41 H 6.561700 4.514862 2.593015 2.248477 3.694289 42 H 8.887207 4.508560 2.599714 5.991349 6.008804 43 H 7.368378 2.559783 4.514116 5.766954 5.365663 44 H 4.108952 2.313024 6.127859 3.364892 2.072417 45 H 3.472611 3.844576 6.735668 2.717857 2.046437 46 H 4.221859 4.646649 5.538277 2.603946 5.144013 47 H 3.518554 4.379375 6.626895 3.933198 5.938422 48 H 4.646046 3.475290 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428084 6.389145 0.000000 9 N 9.080903 11.158403 7.616915 0.000000 10 C 1.321595 1.358164 5.708381 9.846273 0.000000 11 C 2.203407 1.322025 5.621237 11.238234 2.086595 12 C 2.430438 3.594993 3.343565 9.958884 3.466709 13 C 3.268516 4.342281 2.936266 9.932651 4.233656 14 C 4.599199 5.839067 2.466996 10.019264 5.690944 15 C 5.704368 6.833221 3.156383 10.327384 6.707126 16 C 4.710069 6.397476 1.304278 8.879968 5.967632 17 C 5.995475 8.000919 2.305009 7.760191 7.315945 18 C 5.206137 7.320031 1.376169 6.856137 6.510280 19 C 8.151388 10.288441 6.471240 1.163345 9.003684 20 C 5.573491 7.803278 2.454857 5.389480 6.795805 21 C 6.460426 8.717479 3.724406 4.831534 7.646233 22 C 7.173270 9.427683 4.867728 3.509034 8.248502 23 C 7.104951 9.308388 5.075074 2.592286 8.078898 24 C 6.306509 8.455404 4.238823 3.509326 7.274765 25 C 5.490398 7.664125 2.858259 4.832229 6.592979 26 C 3.957620 4.230530 4.394417 11.253337 4.541642 27 C 4.286478 4.257664 5.157168 11.402656 4.592802 28 C 5.350715 4.781401 6.512092 12.711647 5.403007 29 C 6.051372 5.254570 7.186047 13.809897 6.095222 30 C 5.823460 5.228189 6.663108 13.695452 6.055963 31 C 4.846477 4.735933 5.331369 12.482961 5.329584 32 H 2.100616 2.150656 6.333956 9.546205 1.081663 33 H 3.230938 2.150396 6.103624 12.181233 3.146720 34 H 3.242448 4.990824 1.872159 8.084273 4.356842 35 H 5.084437 6.085369 3.317765 10.924914 6.119029 36 H 6.859366 8.892599 3.348997 7.722075 8.169188 37 H 6.822549 9.040776 4.065989 5.637480 8.038233 38 H 7.993605 10.234008 5.828126 3.490046 9.040009 39 H 6.579172 8.605079 4.881076 3.490968 7.419640 40 H 5.108990 7.161003 2.511433 5.648299 6.179043 41 H 4.072616 4.328647 4.902460 10.587074 4.387713 42 H 6.988554 5.960157 8.262369 14.807790 6.902719 43 H 6.628563 5.918240 7.425753 14.614155 6.840101 44 H 3.262608 3.967645 4.052722 10.891573 4.125042 45 H 2.527141 4.201039 2.745386 9.134488 3.762452 46 H 5.590975 6.852763 2.959197 9.580326 6.575518 47 H 6.617592 7.836834 3.472900 10.541603 7.684864 48 H 6.029052 6.810069 4.157566 11.271054 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953140 2.505737 1.501881 2.481033 17 C 7.162599 4.732608 4.781329 3.914692 4.691866 18 C 6.619171 4.331634 4.226596 3.661970 4.345315 19 C 10.280047 8.883222 8.850712 8.889015 9.228086 20 C 7.320533 5.299245 5.225585 4.916118 5.463734 21 C 8.294817 6.323206 6.462130 6.129662 6.763792 22 C 9.165993 7.399219 7.522828 7.323895 7.872012 23 C 9.168648 7.597675 7.555120 7.514635 7.902946 24 C 8.297194 6.772484 6.532927 6.569593 6.831154 25 C 7.330998 5.582356 5.284286 5.209800 5.523551 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688152 28 C 4.185277 4.691547 3.804255 4.784204 4.697730 29 C 4.494305 5.048774 4.347008 5.135728 5.138231 30 C 4.200966 4.366715 3.844401 4.425720 4.666323 31 C 3.552306 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552470 33 H 1.080664 2.847655 3.526305 4.801460 5.821276 34 H 4.363966 2.663329 1.921356 2.472348 3.049193 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080985 5.685915 5.840154 4.953272 5.697680 37 H 8.534389 6.468444 6.753667 6.299216 7.052527 38 H 9.997438 8.253888 8.482748 8.257864 8.857809 39 H 8.553828 7.242122 6.880433 7.045116 7.164632 40 H 6.797482 5.117081 4.578756 4.582208 4.736050 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318324 6.093918 5.431328 6.189492 6.109575 43 H 4.864512 5.049447 4.694522 5.099555 5.379724 44 H 2.728041 1.090511 2.193497 2.811291 4.225931 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610170 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705159 27 C 4.868799 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515601 7.875303 11.751339 8.693168 29 C 6.577127 8.977047 8.524010 12.809454 9.495016 30 C 5.864771 8.201848 7.933823 12.641745 9.044876 31 C 4.513985 6.830115 6.574568 11.406490 7.713096 32 H 6.758222 7.926029 7.030332 8.799366 7.104470 33 H 5.676928 7.564174 7.156225 11.192531 8.008403 34 H 2.412850 4.131834 3.108615 7.020926 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647090 6.839883 42 H 7.644924 10.048567 9.603978 13.824590 10.567638 43 H 6.510053 8.765630 8.639020 13.542158 9.826064 44 H 3.359454 5.080231 4.953285 9.799771 6.063459 45 H 2.558975 3.872408 3.486075 8.044668 4.415513 46 H 2.756285 4.797814 4.168872 8.518037 5.050295 47 H 2.702956 4.532702 4.421028 9.433046 5.596885 48 H 3.435156 5.726859 5.396925 10.189355 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968025 8.999711 8.949289 7.849515 6.649639 27 C 8.627079 9.520707 9.268770 8.057585 6.989307 28 C 10.013376 10.905016 10.627661 9.395696 8.354507 29 C 10.780243 11.773018 11.622377 10.444200 9.319623 30 C 10.267451 11.363581 11.376930 10.291430 9.073738 31 C 8.911871 10.034646 10.110801 9.076656 7.824031 32 H 7.864009 8.295905 8.019435 7.269371 6.781775 33 H 9.012479 9.970214 10.029837 9.139211 8.090625 34 H 5.029978 5.920662 5.768062 4.661271 3.470930 35 H 6.797938 8.064088 8.383667 7.524512 6.151334 36 H 2.940043 4.261531 5.278850 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951736 8.568083 7.305835 6.341279 42 H 11.858814 12.839129 12.658990 11.461004 10.359978 43 H 11.003259 12.152267 12.248429 11.207986 9.956727 44 H 7.009023 8.164335 8.484998 7.726762 6.498039 45 H 5.334262 6.431819 6.740007 6.042435 4.861767 46 H 6.414793 7.393732 7.255760 6.089309 4.861981 47 H 6.811167 7.960487 8.092406 7.110129 5.798309 48 H 7.818126 8.910500 8.888983 7.764515 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507774 5.412824 6.188422 6.973846 7.048275 33 H 3.029092 3.507963 3.875452 3.858537 3.417127 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101933 36 H 7.271820 8.290020 9.587000 10.019006 9.199504 37 H 8.272370 9.073466 10.446842 11.099624 10.461874 38 H 9.975324 10.539744 11.925038 12.764316 12.310582 39 H 8.075408 8.097085 9.379279 10.520271 10.510326 40 H 5.840404 6.067581 7.410632 8.422310 8.265254 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030724 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685522 4.786147 5.491315 5.257806 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283603 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984728 4.935565 0.000000 35 H 2.822147 7.099984 4.714194 3.478507 0.000000 36 H 7.829285 8.731055 8.488420 5.171714 5.219332 37 H 9.082414 8.324425 9.186705 5.558862 6.815401 38 H 10.966861 9.044761 10.806467 6.942923 8.936757 39 H 9.374403 7.322500 9.420379 4.961589 8.060694 40 H 7.073848 6.434605 7.515183 2.703158 5.604245 41 H 3.371245 5.057968 4.092985 3.176183 4.531400 42 H 3.392061 7.731049 4.620598 6.934213 6.071462 43 H 2.137768 7.852773 3.940811 6.552824 4.572769 44 H 2.797189 5.163290 2.684543 3.641789 2.565130 45 H 4.096348 4.613392 3.793152 2.552762 3.055525 46 H 4.260153 7.309917 6.158308 2.615793 3.063792 47 H 4.433395 8.529698 6.745955 3.862672 2.517371 48 H 3.079703 7.765089 5.621470 3.717435 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732135 9.991788 7.243516 5.377684 42 H 11.087139 12.184148 13.834908 11.494847 9.443043 43 H 9.714819 11.114473 13.068561 11.478660 9.188330 44 H 5.966158 7.011621 8.965304 8.253371 6.074661 45 H 4.771180 5.428167 7.243879 6.627335 4.575108 46 H 5.814049 6.860939 8.424834 6.308772 3.967843 47 H 5.432723 7.011903 8.900545 7.515424 5.117060 48 H 6.732095 8.111674 9.907495 8.018149 5.634685 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956713 4.509639 0.000000 45 H 4.539712 7.164215 6.067575 1.773178 0.000000 46 H 3.523866 6.455241 6.092842 4.758838 4.400455 47 H 4.916998 6.925787 6.014494 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420281 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717898596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173839341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1327 706. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000297 -0.000002992 -0.000001855 2 9 -0.000000473 -0.000001579 -0.000000937 3 9 0.000002174 0.000002619 0.000001264 4 8 0.000000672 0.000000739 0.000000389 5 7 -0.000002025 0.000000768 0.000000894 6 7 -0.000002293 0.000001476 0.000001300 7 7 -0.000002731 0.000002242 0.000001872 8 7 0.000000350 -0.000000846 -0.000000667 9 7 0.000000119 0.000001954 0.000001223 10 6 -0.000002735 0.000002229 0.000001981 11 6 -0.000002472 0.000000971 0.000001141 12 6 -0.000001372 -0.000000328 0.000000004 13 6 0.000000001 -0.000000137 -0.000000163 14 6 0.000000809 -0.000001235 -0.000000989 15 6 0.000002267 -0.000001143 -0.000001148 16 6 0.000000511 -0.000001733 -0.000001051 17 6 -0.000000323 -0.000002568 -0.000001576 18 6 0.000000075 -0.000001412 -0.000000883 19 6 0.000000162 0.000001357 0.000000922 20 6 0.000000008 -0.000000662 -0.000000507 21 6 -0.000000709 -0.000001086 -0.000000579 22 6 -0.000000759 -0.000000361 -0.000000112 23 6 0.000000110 0.000000666 0.000000415 24 6 0.000000792 0.000001102 0.000000495 25 6 0.000000723 0.000000453 0.000000118 26 6 0.000000533 0.000000147 0.000000008 27 6 0.000001153 0.000001254 0.000000634 28 6 0.000001387 0.000001619 0.000000782 29 6 0.000001164 0.000000865 0.000000323 30 6 0.000000431 -0.000000209 -0.000000169 31 6 0.000000144 -0.000000532 -0.000000371 32 1 -0.000002984 0.000003059 0.000002497 33 1 -0.000002280 0.000000729 0.000000855 34 1 0.000000554 0.000000454 0.000000178 35 1 0.000000361 -0.000001975 -0.000001320 36 1 -0.000000731 -0.000003138 -0.000001882 37 1 -0.000001296 -0.000001924 -0.000000961 38 1 -0.000001243 -0.000000709 -0.000000207 39 1 0.000001388 0.000001931 0.000000972 40 1 0.000001343 0.000000701 0.000000229 41 1 0.000001456 0.000001850 0.000000906 42 1 0.000001365 0.000001158 0.000000486 43 1 0.000000157 -0.000000801 -0.000000543 44 1 -0.000001838 -0.000001022 -0.000000287 45 1 -0.000001690 -0.000000642 -0.000000119 46 1 0.000002715 -0.000000426 -0.000000761 47 1 0.000002728 -0.000001927 -0.000001723 48 1 0.000002596 -0.000000957 -0.000001079 ------------------------------------------------------------------- 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 0.000000099 RMS 0.000000029 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 106 DE= -1.32D-11 DEPred=-9.80D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00238 0.00290 0.00326 0.00456 0.00735 Eigenvalues --- 0.00888 0.00968 0.01522 0.01619 0.01657 Eigenvalues --- 0.01812 0.01908 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02184 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02316 0.02442 Eigenvalues --- 0.02494 0.02619 0.03000 0.03426 0.04688 Eigenvalues --- 0.04842 0.04895 0.05287 0.05533 0.05577 Eigenvalues --- 0.05639 0.06071 0.06487 0.06751 0.07316 Eigenvalues --- 0.07389 0.08470 0.08566 0.09377 0.12791 Eigenvalues --- 0.15388 0.15699 0.15827 0.15926 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16046 0.16100 0.16178 0.17174 0.18589 Eigenvalues --- 0.19414 0.20719 0.21413 0.22016 0.22153 Eigenvalues --- 0.22697 0.22986 0.23456 0.23757 0.24000 Eigenvalues --- 0.24390 0.24743 0.24955 0.24979 0.25085 Eigenvalues --- 0.25230 0.25501 0.25844 0.26089 0.28004 Eigenvalues --- 0.28126 0.29650 0.29908 0.30230 0.30699 Eigenvalues --- 0.31890 0.33767 0.34393 0.34473 0.34601 Eigenvalues --- 0.34627 0.34850 0.34917 0.35010 0.35303 Eigenvalues --- 0.35365 0.35390 0.35418 0.35431 0.35457 Eigenvalues --- 0.35670 0.35922 0.36075 0.36784 0.37149 Eigenvalues --- 0.41051 0.41472 0.42297 0.42613 0.42968 Eigenvalues --- 0.43024 0.44030 0.45382 0.46386 0.46608 Eigenvalues --- 0.46878 0.46986 0.47257 0.47414 0.47820 Eigenvalues --- 0.48253 0.48615 0.49379 0.51712 0.52422 Eigenvalues --- 0.53363 0.54279 0.54900 0.56126 0.59530 Eigenvalues --- 0.64066 0.67628 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.85259670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37571939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 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0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.765406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706138 2 9 0 -2.014574 10.796682 2.824240 3 9 0 2.463399 9.476728 0.053995 4 8 0 1.049183 8.394203 4.507036 5 7 0 1.083140 11.159724 5.095713 6 7 0 2.108400 10.875177 5.925211 7 7 0 2.701524 12.489226 4.454496 8 7 0 -0.529408 7.361510 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699290 5.502526 11 6 0 1.454757 12.114423 4.224616 12 6 0 -0.144500 10.404040 5.144508 13 6 0 -0.084155 9.167638 4.204676 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874145 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736826 11.211174 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089848 6.417449 10.052385 22 6 0 0.857294 5.853079 10.892011 23 6 0 2.034608 5.316326 10.349438 24 6 0 2.251965 5.351354 8.964669 25 6 0 1.295248 5.915029 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033167 28 6 0 1.350282 9.800752 0.738567 29 6 0 0.393808 10.599933 0.128334 30 6 0 -0.749698 10.926432 0.851600 31 6 0 -0.894280 10.448271 2.144983 32 1 0 4.024241 11.735299 5.973489 33 1 0 0.793888 12.501146 3.462033 34 1 0 0.850297 7.942218 5.352174 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739560 7.104303 8.979497 37 1 0 -0.985710 6.851972 10.484578 38 1 0 0.697501 5.832645 11.965094 39 1 0 3.163990 4.935042 8.549194 40 1 0 1.454698 5.937306 7.061545 41 1 0 1.972476 8.706362 2.480774 42 1 0 0.542968 10.955978 -0.885303 43 1 0 -1.530236 11.547967 0.425599 44 1 0 -0.974820 11.057156 4.873909 45 1 0 -0.276670 10.078844 6.177617 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414148 3.858397 5.491495 2.827685 0.000000 6 N 5.917565 5.159564 6.045896 3.047686 1.349144 7 N 7.604054 5.269158 5.338189 4.416130 2.190412 8 N 2.553796 5.229276 7.394591 2.727142 4.351251 9 N 9.344871 12.619550 13.023938 8.918964 10.073601 10 C 7.198117 5.800823 5.913691 3.990300 2.080796 11 C 6.559107 3.966580 5.036752 3.752904 1.344753 12 C 4.052497 3.005826 5.794339 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803043 5.648898 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250360 17 C 1.714951 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754660 4.026180 5.293008 19 C 8.184145 11.505255 12.134862 7.886121 9.076843 20 C 3.979980 7.583739 9.424505 4.683724 5.987620 21 C 4.700482 8.667660 10.763181 5.996319 6.959430 22 C 6.075093 9.888163 11.540061 6.874739 7.861841 23 C 6.759628 10.151787 11.112558 6.676679 7.915315 24 C 6.290320 9.249856 9.821585 5.529567 7.076167 25 C 4.973020 7.936082 8.907322 4.400380 6.065011 26 C 5.254782 2.375997 3.627857 2.357634 2.958370 27 C 6.423553 3.626454 2.351176 2.647218 3.572773 28 C 7.602478 4.082177 1.346350 4.033659 4.571969 29 C 7.848388 3.620348 2.355913 4.946493 5.046127 30 C 6.926492 2.346925 3.614112 4.796912 4.628847 31 C 5.593851 1.355670 4.073099 3.684500 3.622591 32 H 7.992778 6.875031 6.525165 4.707905 3.122795 33 H 6.729558 3.346556 4.852741 4.245490 2.133539 34 H 4.077372 4.769266 5.746957 0.978828 3.236098 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600178 6.001777 6.792883 37 H 4.426912 8.677562 11.295254 6.500021 7.202550 38 H 6.776694 10.749522 12.580621 7.893534 8.701429 39 H 7.115675 9.692855 9.658475 5.725141 7.416409 40 H 4.911198 7.321485 7.915223 3.567394 5.592513 41 H 6.561699 4.514862 2.593015 2.248477 3.694294 42 H 8.887208 4.508560 2.599714 5.991349 6.008815 43 H 7.368382 2.559783 4.514116 5.766954 5.365672 44 H 4.108968 2.313024 6.127861 3.364892 2.072418 45 H 3.472619 3.844573 6.735672 2.717856 2.046436 46 H 4.221853 4.646649 5.538267 2.603947 5.144011 47 H 3.518542 4.379378 6.626888 3.933199 5.938421 48 H 4.646040 3.475290 4.927540 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428073 6.389132 0.000000 9 N 9.080882 11.158371 7.616916 0.000000 10 C 1.321595 1.358164 5.708366 9.846240 0.000000 11 C 2.203407 1.322025 5.621228 11.238212 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268521 4.342277 2.936266 9.932652 4.233657 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704371 6.833217 3.156387 10.327392 6.707126 16 C 4.710064 6.397472 1.304278 8.879969 5.967626 17 C 5.995472 8.000922 2.305009 7.760191 7.315942 18 C 5.206128 7.320024 1.376169 6.856137 6.510269 19 C 8.151368 10.288411 6.471241 1.163345 9.003654 20 C 5.573478 7.803264 2.454857 5.389480 6.795787 21 C 6.460433 8.717488 3.724408 4.831534 7.646238 22 C 7.173272 9.427684 4.867730 3.509034 8.248500 23 C 7.104931 9.308362 5.075075 2.592286 8.078870 24 C 6.306468 8.455353 4.238822 3.509326 7.274712 25 C 5.490357 7.664077 2.858257 4.832229 6.592929 26 C 3.957633 4.230533 4.394417 11.253338 4.541653 27 C 4.286499 4.257667 5.157167 11.402657 4.592819 28 C 5.350739 4.781410 6.512091 12.711649 5.403030 29 C 6.051393 5.254585 7.186047 13.809899 6.095246 30 C 5.823476 5.228205 6.663108 13.695452 6.055982 31 C 4.846489 4.735944 5.331370 12.482961 5.329598 32 H 2.100616 2.150656 6.333939 9.546165 1.081664 33 H 3.230938 2.150396 6.103617 12.181214 3.146720 34 H 3.242444 4.990807 1.872159 8.084275 4.356831 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859364 8.892605 3.348997 7.722078 8.169187 37 H 6.822575 9.040809 4.065994 5.637479 8.038260 38 H 7.993619 10.234024 5.828129 3.490046 9.040021 39 H 6.579115 8.605005 4.881073 3.490969 7.419566 40 H 5.108929 7.160932 2.511430 5.648299 6.178971 41 H 4.072638 4.328643 4.902458 10.587076 4.387728 42 H 6.988576 5.960174 8.262369 14.807792 6.902744 43 H 6.628578 5.918258 7.425753 14.614155 6.840120 44 H 3.262605 3.967649 4.052724 10.891571 4.125043 45 H 2.527135 4.201039 2.745383 9.134485 3.762448 46 H 5.590978 6.852753 2.959202 9.580337 6.575515 47 H 6.617593 7.836830 3.472903 10.541610 7.684863 48 H 6.029060 6.810068 4.157570 11.271063 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732617 4.781333 3.914692 4.691862 18 C 6.619169 4.331638 4.226598 3.661970 4.345316 19 C 10.280026 8.883219 8.850713 8.889018 9.228093 20 C 7.320525 5.299246 5.225587 4.916119 5.463736 21 C 8.294831 6.323223 6.462141 6.129666 6.763791 22 C 9.166000 7.399231 7.522837 7.323898 7.872013 23 C 9.168631 7.597673 7.555121 7.514637 7.902952 24 C 8.297154 6.772467 6.532918 6.569593 6.831164 25 C 7.330960 5.582338 5.284276 5.209799 5.523561 26 C 3.187110 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688147 28 C 4.185275 4.691550 3.804255 4.784202 4.697725 29 C 4.494309 5.048776 4.347008 5.135727 5.138226 30 C 4.200974 4.366716 3.844401 4.425720 4.666320 31 C 3.552311 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526294 4.801458 5.821268 34 H 4.363949 2.663327 1.921355 2.472348 3.049196 35 H 4.863314 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685925 5.840158 4.953271 5.697674 37 H 8.534425 6.468475 6.753687 6.299222 7.052524 38 H 9.997458 8.253909 8.482762 8.257869 8.857808 39 H 8.553769 7.242094 6.880418 7.045114 7.164645 40 H 6.797422 5.117048 4.578735 4.582205 4.736065 41 H 3.863146 3.802522 2.722929 3.875166 3.838192 42 H 5.318329 6.093920 5.431328 6.189491 6.109570 43 H 4.864523 5.049448 4.694522 5.099555 5.379722 44 H 2.728047 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181710 2.753117 4.188104 46 H 5.988104 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419263 7.308580 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577127 8.977049 8.524011 12.809455 9.495017 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758214 7.926021 7.030317 8.799328 7.104447 33 H 5.676930 7.564187 7.156227 11.192514 8.008398 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647092 6.839884 42 H 7.644923 10.048568 9.603979 13.824591 10.567639 43 H 6.510055 8.765634 8.639023 13.542159 9.826066 44 H 3.359461 5.080244 4.953292 9.799770 6.063462 45 H 2.558974 3.872417 3.486079 8.044665 4.415514 46 H 2.756285 4.797811 4.168874 8.518047 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396926 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949290 7.849507 6.649630 27 C 8.627089 9.520716 9.268771 8.057576 6.989297 28 C 10.013387 10.905026 10.627663 9.395687 8.354497 29 C 10.780254 11.773027 11.622379 10.444192 9.319614 30 C 10.267461 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824023 32 H 7.864010 8.295898 8.019400 7.269311 6.781719 33 H 9.012496 9.970224 10.029823 9.139175 8.090591 34 H 5.029988 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064090 8.383668 7.524510 6.151331 36 H 2.940039 4.261529 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174447 8.951746 8.568084 7.305826 6.341268 42 H 11.858824 12.839139 12.658991 11.460996 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009041 8.164349 8.484998 7.726748 6.498025 45 H 5.334280 6.431833 6.740005 6.042418 4.861748 46 H 6.414794 7.393735 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507788 5.412846 6.188452 6.973875 7.048298 33 H 3.029078 3.507941 3.875432 3.858526 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009088 5.062270 4.101934 36 H 7.271823 8.290021 9.587001 10.019007 9.199507 37 H 8.272389 9.073484 10.446861 11.099643 10.461892 38 H 9.975338 10.539758 11.925054 12.764331 12.310597 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840385 6.067560 7.410612 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960108 4.030725 45 H 3.453170 4.465140 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679652 6.002524 5.433623 48 H 2.665100 3.207609 3.966966 4.283598 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364412 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984718 4.935548 0.000000 35 H 2.822148 7.099984 4.714199 3.478506 0.000000 36 H 7.829289 8.731048 8.488438 5.171716 5.219331 37 H 9.082432 8.324447 9.186744 5.558879 6.815406 38 H 10.966875 9.044769 10.806490 6.942936 8.936761 39 H 9.374388 7.322416 9.420324 4.961574 8.060691 40 H 7.073831 6.434527 7.515128 2.703133 5.604241 41 H 3.371245 5.057989 4.092960 3.176183 4.531398 42 H 3.392061 7.731082 4.620588 6.934213 6.071462 43 H 2.137768 7.852795 3.940816 6.552823 4.572770 44 H 2.797189 5.163289 2.684554 3.641788 2.565133 45 H 4.096347 4.613387 3.793156 2.552759 3.055520 46 H 4.260151 7.309917 6.158293 2.615797 3.063792 47 H 4.433395 8.529697 6.745950 3.862674 2.517371 48 H 3.079701 7.765097 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732153 9.991803 7.243499 5.377660 42 H 11.087140 12.184167 13.834924 11.494831 9.443025 43 H 9.714823 11.114492 13.068575 11.478646 9.188315 44 H 5.966172 7.011654 8.965326 8.253347 6.074633 45 H 4.771190 5.428200 7.243901 6.627308 4.575074 46 H 5.814045 6.860936 8.424835 6.308788 3.967863 47 H 5.432712 7.011889 8.900536 7.515443 5.117083 48 H 6.732089 8.111673 9.907497 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956714 4.509639 0.000000 45 H 4.539715 7.164217 6.067574 1.773178 0.000000 46 H 3.523858 6.455234 6.092838 4.758841 4.400455 47 H 4.916992 6.925782 6.014494 4.911583 4.844835 48 H 3.563054 5.188493 4.586299 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717230663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173171580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000014 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000133 -0.000003054 -0.000001875 2 9 -0.000000464 -0.000001609 -0.000000928 3 9 0.000002147 0.000002641 0.000001276 4 8 0.000000643 0.000000755 0.000000251 5 7 -0.000002190 0.000000815 0.000000667 6 7 -0.000002009 0.000001352 0.000001424 7 7 -0.000002937 0.000002048 0.000001904 8 7 0.000000430 -0.000000887 -0.000000680 9 7 0.000000051 0.000001997 0.000001155 10 6 -0.000002694 0.000002353 0.000001954 11 6 -0.000002267 0.000001260 0.000001193 12 6 -0.000001518 -0.000000531 -0.000000020 13 6 0.000000239 -0.000000118 -0.000000140 14 6 0.000000721 -0.000001357 -0.000000907 15 6 0.000002323 -0.000001061 -0.000001074 16 6 0.000000267 -0.000001591 -0.000001187 17 6 -0.000000445 -0.000002494 -0.000001623 18 6 -0.000000016 -0.000001424 -0.000000775 19 6 0.000000309 0.000001265 0.000001043 20 6 0.000000042 -0.000000695 -0.000000358 21 6 -0.000000716 -0.000001026 -0.000000635 22 6 -0.000000627 -0.000000406 -0.000000137 23 6 -0.000000096 0.000000770 0.000000402 24 6 0.000000789 0.000001083 0.000000463 25 6 0.000000768 0.000000369 0.000000116 26 6 0.000000454 0.000000211 0.000000079 27 6 0.000001285 0.000001261 0.000000509 28 6 0.000001374 0.000001598 0.000000843 29 6 0.000001143 0.000000881 0.000000330 30 6 0.000000532 -0.000000224 -0.000000266 31 6 0.000000042 -0.000000489 -0.000000317 32 1 -0.000003018 0.000003053 0.000002479 33 1 -0.000002296 0.000000686 0.000000893 34 1 0.000000578 0.000000380 0.000000296 35 1 0.000000332 -0.000001966 -0.000001338 36 1 -0.000000640 -0.000003163 -0.000001877 37 1 -0.000001292 -0.000001872 -0.000000974 38 1 -0.000001218 -0.000000688 -0.000000207 39 1 0.000001378 0.000001894 0.000000989 40 1 0.000001314 0.000000699 0.000000181 41 1 0.000001449 0.000001848 0.000000920 42 1 0.000001359 0.000001154 0.000000510 43 1 0.000000148 -0.000000808 -0.000000537 44 1 -0.000001848 -0.000000990 -0.000000390 45 1 -0.000001717 -0.000000591 -0.000000030 46 1 0.000002707 -0.000000434 -0.000000773 47 1 0.000002718 -0.000001944 -0.000001735 48 1 0.000002600 -0.000000952 -0.000001094 ------------------------------------------------------------------- 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 0.000000246 RMS 0.000000044 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 107 DE= 2.77D-11 DEPred=-7.77D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00246 0.00302 0.00349 0.00509 0.00653 Eigenvalues --- 0.00896 0.00972 0.01519 0.01627 0.01658 Eigenvalues --- 0.01812 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02240 0.02242 0.02289 0.02318 0.02439 Eigenvalues --- 0.02494 0.02641 0.03000 0.03430 0.04690 Eigenvalues --- 0.04841 0.04909 0.05285 0.05524 0.05572 Eigenvalues --- 0.05640 0.06071 0.06517 0.06739 0.07246 Eigenvalues --- 0.07392 0.08464 0.08565 0.09370 0.12769 Eigenvalues --- 0.15265 0.15667 0.15824 0.15918 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16043 0.16106 0.16171 0.17087 0.18583 Eigenvalues --- 0.19351 0.20815 0.21352 0.22011 0.22184 Eigenvalues --- 0.22764 0.22981 0.23446 0.23755 0.23985 Eigenvalues --- 0.24396 0.24747 0.24955 0.24969 0.25086 Eigenvalues --- 0.25250 0.25493 0.25841 0.26072 0.27969 Eigenvalues --- 0.28127 0.29628 0.29901 0.30228 0.30702 Eigenvalues --- 0.31871 0.33764 0.34386 0.34474 0.34596 Eigenvalues --- 0.34629 0.34850 0.34937 0.34998 0.35303 Eigenvalues --- 0.35365 0.35390 0.35420 0.35433 0.35455 Eigenvalues --- 0.35669 0.35923 0.36073 0.36765 0.37135 Eigenvalues --- 0.41148 0.41444 0.42304 0.42603 0.42907 Eigenvalues --- 0.43054 0.44025 0.45382 0.46319 0.46571 Eigenvalues --- 0.46881 0.46954 0.47261 0.47399 0.47817 Eigenvalues --- 0.48253 0.48626 0.49390 0.51679 0.52458 Eigenvalues --- 0.53353 0.54303 0.55016 0.56095 0.59483 Eigenvalues --- 0.63876 0.67576 1.25867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.27913350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45736486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 -0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 -0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55481 0.00000 0.00000 0.00001 0.00001 -1.55480 D15 2.58892 0.00000 0.00000 0.00001 0.00001 2.58893 D16 0.54000 0.00000 0.00000 0.00001 0.00001 0.54002 D17 1.47928 0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66017 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 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3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.035947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995474 7.984136 6.706141 2 9 0 -2.014575 10.796672 2.824237 3 9 0 2.463414 9.476742 0.054005 4 8 0 1.049186 8.394201 4.507039 5 7 0 1.083132 11.159729 5.095710 6 7 0 2.108402 10.875182 5.925196 7 7 0 2.701500 12.489251 4.454492 8 7 0 -0.529408 7.361504 6.476527 9 7 0 3.815038 4.264632 11.912754 10 6 0 3.051147 11.699307 5.502511 11 6 0 1.454733 12.114441 4.224619 12 6 0 -0.144503 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321919 4.372469 15 6 0 -1.376568 7.099656 3.447252 16 6 0 -1.519659 7.874142 5.799958 17 6 0 -2.201427 7.296655 8.061839 18 6 0 -0.888154 7.035746 7.764558 19 6 0 3.016165 4.736811 11.211171 20 6 0 0.111804 6.450758 8.664153 21 6 0 -0.089834 6.417476 10.052388 22 6 0 0.857307 5.853102 10.892013 23 6 0 2.034604 5.316316 10.349436 24 6 0 2.251946 5.351314 8.964664 25 6 0 1.295231 5.914995 8.134221 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203454 9.323690 2.033173 28 6 0 1.350293 9.800759 0.738574 29 6 0 0.393817 10.599937 0.128339 30 6 0 -0.749693 10.926430 0.851602 31 6 0 -0.894277 10.448266 2.144983 32 1 0 4.024236 11.735320 5.973465 33 1 0 0.793854 12.501165 3.462046 34 1 0 0.850299 7.942214 5.352176 35 1 0 -2.242558 8.956600 4.125282 36 1 0 -2.739554 7.104316 8.979503 37 1 0 -0.985682 6.852025 10.484583 38 1 0 0.697527 5.832691 11.965098 39 1 0 3.163958 4.934977 8.549186 40 1 0 1.454669 5.937250 7.061539 41 1 0 1.972485 8.706370 2.480782 42 1 0 0.542979 10.955984 -0.885297 43 1 0 -1.530232 11.547962 0.425599 44 1 0 -0.974826 11.057148 4.873910 45 1 0 -0.276670 10.078842 6.177619 46 1 0 -0.498247 6.482897 3.650943 47 1 0 -2.273614 6.494571 3.601252 48 1 0 -1.346433 7.412659 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893025 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622064 4.241500 4.795982 0.000000 5 N 5.414139 3.858392 5.491486 2.827690 0.000000 6 N 5.917564 5.159558 6.045870 3.047683 1.349144 7 N 7.604044 5.269147 5.338181 4.416145 2.190411 8 N 2.553796 5.229275 7.394593 2.727142 4.351259 9 N 9.344871 12.619551 13.023936 8.918962 10.073617 10 C 7.198114 5.800814 5.913666 3.990305 2.080796 11 C 6.559094 3.966571 5.036756 3.752920 1.344753 12 C 4.052487 3.005826 5.794336 2.422952 1.442408 13 C 4.016687 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744799 3.803042 5.648905 2.946741 5.025111 16 C 1.735309 4.200123 7.172807 2.922510 4.250362 17 C 1.714952 6.302183 9.520447 4.940414 5.874487 18 C 2.541750 6.310322 8.754661 4.026178 5.293010 19 C 8.184144 11.505256 12.134860 7.886120 9.076858 20 C 3.979980 7.583738 9.424505 4.683722 5.987626 21 C 4.700483 8.667650 10.763170 5.996307 6.959416 22 C 6.075093 9.888155 11.540050 6.874729 7.861833 23 C 6.759627 10.151787 11.112557 6.676678 7.915328 24 C 6.290318 9.249863 9.821594 5.529576 7.076200 25 C 4.973018 7.936089 8.907333 4.400392 6.065045 26 C 5.254779 2.375997 3.627857 2.357634 2.958365 27 C 6.423553 3.626454 2.351176 2.647218 3.572766 28 C 7.602478 4.082177 1.346350 4.033659 4.571959 29 C 7.848387 3.620348 2.355913 4.946493 5.046117 30 C 6.926489 2.346925 3.614112 4.796912 4.628837 31 C 5.593847 1.355670 4.073099 3.684500 3.622585 32 H 7.992779 6.875022 6.525131 4.707908 3.122795 33 H 6.729539 3.346546 4.852763 4.245510 2.133539 34 H 4.077370 4.769266 5.746958 0.978828 3.236107 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214318 10.600179 6.001774 6.792875 37 H 4.426914 8.677543 11.295236 6.500001 7.202517 38 H 6.776696 10.749509 12.580604 7.893519 8.701409 39 H 7.115672 9.692869 9.658493 5.725159 7.416459 40 H 4.911193 7.321500 7.915245 3.567421 5.592567 41 H 6.561700 4.514862 2.593015 2.248477 3.694289 42 H 8.887207 4.508560 2.599714 5.991349 6.008804 43 H 7.368378 2.559783 4.514116 5.766954 5.365663 44 H 4.108952 2.313024 6.127859 3.364892 2.072417 45 H 3.472611 3.844576 6.735668 2.717856 2.046437 46 H 4.221859 4.646649 5.538276 2.603946 5.144013 47 H 3.518554 4.379375 6.626895 3.933198 5.938422 48 H 4.646046 3.475290 4.927546 3.337746 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428085 6.389145 0.000000 9 N 9.080905 11.158405 7.616915 0.000000 10 C 1.321595 1.358164 5.708381 9.846275 0.000000 11 C 2.203407 1.322025 5.621238 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958885 3.466709 13 C 3.268516 4.342281 2.936266 9.932652 4.233656 14 C 4.599199 5.839067 2.466996 10.019264 5.690945 15 C 5.704368 6.833221 3.156383 10.327384 6.707127 16 C 4.710069 6.397476 1.304278 8.879968 5.967633 17 C 5.995476 8.000919 2.305009 7.760191 7.315945 18 C 5.206137 7.320032 1.376169 6.856137 6.510280 19 C 8.151390 10.288443 6.471240 1.163345 9.003687 20 C 5.573492 7.803279 2.454857 5.389480 6.795806 21 C 6.460426 8.717479 3.724405 4.831534 7.646233 22 C 7.173270 9.427683 4.867728 3.509034 8.248502 23 C 7.104952 9.308390 5.075074 2.592286 8.078900 24 C 6.306512 8.455406 4.238823 3.509326 7.274767 25 C 5.490400 7.664127 2.858259 4.832229 6.592982 26 C 3.957620 4.230530 4.394417 11.253337 4.541642 27 C 4.286479 4.257664 5.157168 11.402656 4.592803 28 C 5.350716 4.781401 6.512092 12.711647 5.403007 29 C 6.051372 5.254569 7.186047 13.809898 6.095222 30 C 5.823460 5.228189 6.663108 13.695452 6.055962 31 C 4.846477 4.735933 5.331369 12.482961 5.329584 32 H 2.100616 2.150656 6.333957 9.546208 1.081663 33 H 3.230938 2.150396 6.103624 12.181235 3.146720 34 H 3.242449 4.990824 1.872159 8.084274 4.356843 35 H 5.084437 6.085369 3.317765 10.924915 6.119029 36 H 6.859366 8.892599 3.348997 7.722076 8.169189 37 H 6.822548 9.040775 4.065989 5.637481 8.038232 38 H 7.993605 10.234008 5.828126 3.490047 9.040009 39 H 6.579176 8.605082 4.881076 3.490968 7.419644 40 H 5.108994 7.161006 2.511434 5.648299 6.179046 41 H 4.072617 4.328647 4.902460 10.587074 4.387714 42 H 6.988554 5.960156 8.262369 14.807790 6.902718 43 H 6.628563 5.918239 7.425753 14.614155 6.840101 44 H 3.262608 3.967645 4.052722 10.891574 4.125042 45 H 2.527141 4.201039 2.745387 9.134489 3.762452 46 H 5.590976 6.852763 2.959197 9.580326 6.575518 47 H 6.617592 7.836834 3.472900 10.541603 7.684865 48 H 6.029053 6.810069 4.157566 11.271054 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953140 2.505737 1.501881 2.481033 17 C 7.162599 4.732608 4.781329 3.914692 4.691867 18 C 6.619171 4.331634 4.226596 3.661970 4.345315 19 C 10.280048 8.883223 8.850713 8.889016 9.228086 20 C 7.320534 5.299245 5.225585 4.916118 5.463733 21 C 8.294817 6.323206 6.462130 6.129662 6.763791 22 C 9.165993 7.399219 7.522828 7.323895 7.872011 23 C 9.168650 7.597676 7.555121 7.514635 7.902945 24 C 8.297196 6.772485 6.532927 6.569593 6.831153 25 C 7.331000 5.582357 5.284286 5.209800 5.523551 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691547 3.804255 4.784204 4.697730 29 C 4.494304 5.048774 4.347008 5.135728 5.138231 30 C 4.200966 4.366715 3.844401 4.425720 4.666323 31 C 3.552305 3.092130 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526304 4.801460 5.821276 34 H 4.363966 2.663329 1.921356 2.472348 3.049193 35 H 4.863311 2.745129 2.170150 1.093048 2.158217 36 H 8.080985 5.685915 5.840154 4.953272 5.697680 37 H 8.534389 6.468443 6.753667 6.299215 7.052527 38 H 9.997438 8.253888 8.482748 8.257864 8.857809 39 H 8.553831 7.242123 6.880434 7.045116 7.164632 40 H 6.797485 5.117083 4.578757 4.582208 4.736049 41 H 3.863157 3.802519 2.722929 3.875169 3.838197 42 H 5.318323 6.093918 5.431328 6.189492 6.109575 43 H 4.864511 5.049447 4.694522 5.099555 5.379723 44 H 2.728041 1.090511 2.193497 2.811291 4.225931 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988115 4.210844 2.772348 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532182 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705159 27 C 4.868799 7.214354 6.516002 10.419262 7.308580 28 C 6.129118 8.515601 7.875303 11.751340 8.693168 29 C 6.577127 8.977047 8.524010 12.809454 9.495016 30 C 5.864771 8.201848 7.933823 12.641746 9.044876 31 C 4.513985 6.830115 6.574568 11.406491 7.713096 32 H 6.758223 7.926029 7.030333 8.799369 7.104471 33 H 5.676928 7.564174 7.156225 11.192532 8.008403 34 H 2.412849 4.131834 3.108615 7.020927 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593340 2.152986 41 H 4.889234 7.110347 6.236387 9.647090 6.839883 42 H 7.644923 10.048567 9.603978 13.824590 10.567638 43 H 6.510053 8.765630 8.639020 13.542158 9.826064 44 H 3.359454 5.080231 4.953285 9.799772 6.063459 45 H 2.558975 3.872408 3.486076 8.044669 4.415513 46 H 2.756285 4.797814 4.168872 8.518036 5.050294 47 H 2.702956 4.532702 4.421028 9.433045 5.596884 48 H 3.435156 5.726859 5.396925 10.189355 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968025 8.999711 8.949289 7.849515 6.649640 27 C 8.627078 9.520706 9.268770 8.057585 6.989307 28 C 10.013376 10.905015 10.627661 9.395696 8.354507 29 C 10.780243 11.773018 11.622377 10.444200 9.319623 30 C 10.267451 11.363581 11.376930 10.291430 9.073739 31 C 8.911871 10.034646 10.110801 9.076656 7.824031 32 H 7.864010 8.295905 8.019437 7.269375 6.781778 33 H 9.012479 9.970214 10.029838 9.139212 8.090626 34 H 5.029977 5.920662 5.768062 4.661272 3.470931 35 H 6.797938 8.064088 8.383668 7.524512 6.151334 36 H 2.940043 4.261531 5.278850 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174436 8.951736 8.568083 7.305835 6.341279 42 H 11.858813 12.839129 12.658990 11.461004 10.359978 43 H 11.003258 12.152267 12.248429 11.207986 9.956727 44 H 7.009023 8.164335 8.484999 7.726763 6.498040 45 H 5.334262 6.431819 6.740008 6.042437 4.861768 46 H 6.414793 7.393731 7.255760 6.089308 4.861981 47 H 6.811167 7.960487 8.092405 7.110128 5.798308 48 H 7.818126 8.910500 8.888983 7.764514 6.488347 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507774 5.412825 6.188423 6.973846 7.048275 33 H 3.029091 3.507962 3.875451 3.858536 3.417126 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101933 36 H 7.271820 8.290020 9.587000 10.019006 9.199504 37 H 8.272369 9.073465 10.446842 11.099623 10.461873 38 H 9.975324 10.539743 11.925038 12.764315 12.310582 39 H 8.075408 8.097086 9.379279 10.520271 10.510327 40 H 5.840405 6.067582 7.410633 8.422310 8.265255 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030724 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330049 3.685522 4.786147 5.491315 5.257806 47 H 4.009233 4.748977 5.679657 6.002528 5.433625 48 H 2.665101 3.207613 3.966971 4.283602 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364397 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984729 4.935565 0.000000 35 H 2.822147 7.099984 4.714193 3.478507 0.000000 36 H 7.829285 8.731055 8.488420 5.171714 5.219332 37 H 9.082413 8.324423 9.186705 5.558861 6.815401 38 H 10.966861 9.044761 10.806466 6.942923 8.936757 39 H 9.374403 7.322505 9.420381 4.961589 8.060694 40 H 7.073848 6.434609 7.515184 2.703159 5.604245 41 H 3.371245 5.057969 4.092985 3.176183 4.531400 42 H 3.392061 7.731049 4.620597 6.934213 6.071462 43 H 2.137768 7.852772 3.940810 6.552824 4.572769 44 H 2.797189 5.163290 2.684544 3.641789 2.565129 45 H 4.096348 4.613392 3.793152 2.552762 3.055525 46 H 4.260153 7.309918 6.158308 2.615793 3.063792 47 H 4.433395 8.529698 6.745955 3.862672 2.517371 48 H 3.079703 7.765090 5.621469 3.717435 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732135 9.991787 7.243517 5.377685 42 H 11.087139 12.184147 13.834908 11.494847 9.443043 43 H 9.714819 11.114473 13.068561 11.478661 9.188330 44 H 5.966157 7.011621 8.965304 8.253373 6.074662 45 H 4.771180 5.428166 7.243879 6.627337 4.575110 46 H 5.814049 6.860939 8.424833 6.308770 3.967842 47 H 5.432723 7.011904 8.900545 7.515423 5.117058 48 H 6.732095 8.111674 9.907495 8.018148 5.634684 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509639 0.000000 45 H 4.539712 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455241 6.092842 4.758838 4.400455 47 H 4.916998 6.925786 6.014494 4.911579 4.844838 48 H 3.563057 5.188498 4.586301 4.420281 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717504706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173445445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3057 1693. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000309 -0.000002987 -0.000001854 2 9 -0.000000473 -0.000001578 -0.000000942 3 9 0.000002175 0.000002619 0.000001263 4 8 0.000000660 0.000000752 0.000000388 5 7 -0.000002038 0.000000758 0.000000903 6 7 -0.000002297 0.000001491 0.000001275 7 7 -0.000002711 0.000002251 0.000001877 8 7 0.000000337 -0.000000848 -0.000000669 9 7 0.000000121 0.000001954 0.000001224 10 6 -0.000002729 0.000002215 0.000001996 11 6 -0.000002496 0.000000953 0.000001149 12 6 -0.000001356 -0.000000330 0.000000001 13 6 0.000000006 -0.000000121 -0.000000166 14 6 0.000000808 -0.000001237 -0.000000989 15 6 0.000002270 -0.000001143 -0.000001145 16 6 0.000000529 -0.000001744 -0.000001041 17 6 -0.000000326 -0.000002570 -0.000001582 18 6 0.000000086 -0.000001404 -0.000000901 19 6 0.000000107 0.000001387 0.000000876 20 6 0.000000017 -0.000000663 -0.000000502 21 6 -0.000000696 -0.000001095 -0.000000588 22 6 -0.000000703 -0.000000389 -0.000000124 23 6 0.000000103 0.000000672 0.000000410 24 6 0.000000789 0.000001098 0.000000551 25 6 0.000000725 0.000000452 0.000000135 26 6 0.000000534 0.000000146 0.000000004 27 6 0.000001145 0.000001256 0.000000640 28 6 0.000001389 0.000001616 0.000000786 29 6 0.000001162 0.000000866 0.000000321 30 6 0.000000430 -0.000000210 -0.000000167 31 6 0.000000152 -0.000000538 -0.000000365 32 1 -0.000002977 0.000003060 0.000002498 33 1 -0.000002288 0.000000735 0.000000847 34 1 0.000000554 0.000000451 0.000000178 35 1 0.000000362 -0.000001976 -0.000001321 36 1 -0.000000734 -0.000003138 -0.000001875 37 1 -0.000001301 -0.000001922 -0.000000958 38 1 -0.000001240 -0.000000711 -0.000000214 39 1 0.000001380 0.000001936 0.000000979 40 1 0.000001343 0.000000702 0.000000230 41 1 0.000001455 0.000001850 0.000000906 42 1 0.000001366 0.000001159 0.000000484 43 1 0.000000156 -0.000000800 -0.000000544 44 1 -0.000001835 -0.000001026 -0.000000287 45 1 -0.000001687 -0.000000639 -0.000000124 46 1 0.000002713 -0.000000425 -0.000000761 47 1 0.000002726 -0.000001929 -0.000001723 48 1 0.000002596 -0.000000956 -0.000001076 ------------------------------------------------------------------- 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 0.000000124 RMS 0.000000029 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 108 DE= -5.18D-11 DEPred=-1.04D-11 R= 5.00D+00 Trust test= 5.00D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00241 0.00290 0.00326 0.00459 0.00738 Eigenvalues --- 0.00890 0.00969 0.01525 0.01622 0.01657 Eigenvalues --- 0.01812 0.01908 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02171 0.02184 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02318 0.02442 Eigenvalues --- 0.02494 0.02621 0.03000 0.03433 0.04687 Eigenvalues --- 0.04841 0.04891 0.05286 0.05534 0.05578 Eigenvalues --- 0.05639 0.06076 0.06493 0.06750 0.07318 Eigenvalues --- 0.07390 0.08478 0.08570 0.09377 0.12793 Eigenvalues --- 0.15374 0.15690 0.15824 0.15928 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16046 0.16101 0.16176 0.17174 0.18592 Eigenvalues --- 0.19426 0.20726 0.21409 0.22015 0.22153 Eigenvalues --- 0.22704 0.22984 0.23457 0.23759 0.24014 Eigenvalues --- 0.24398 0.24747 0.24958 0.24977 0.25084 Eigenvalues --- 0.25244 0.25493 0.25850 0.26088 0.28033 Eigenvalues --- 0.28156 0.29644 0.29927 0.30224 0.30722 Eigenvalues --- 0.31873 0.33761 0.34392 0.34473 0.34602 Eigenvalues --- 0.34627 0.34849 0.34939 0.35014 0.35303 Eigenvalues --- 0.35365 0.35390 0.35418 0.35431 0.35457 Eigenvalues --- 0.35669 0.35923 0.36076 0.36767 0.37154 Eigenvalues --- 0.41144 0.41464 0.42296 0.42594 0.42938 Eigenvalues --- 0.43085 0.44056 0.45382 0.46367 0.46601 Eigenvalues --- 0.46878 0.46990 0.47294 0.47405 0.47818 Eigenvalues --- 0.48264 0.48675 0.49380 0.51699 0.52463 Eigenvalues --- 0.53451 0.54308 0.54927 0.56120 0.59530 Eigenvalues --- 0.64040 0.67616 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.98387585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40584689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 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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=-8.050632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984130 6.706139 2 9 0 -2.014574 10.796682 2.824240 3 9 0 2.463400 9.476728 0.053995 4 8 0 1.049183 8.394203 4.507036 5 7 0 1.083140 11.159724 5.095713 6 7 0 2.108400 10.875177 5.925211 7 7 0 2.701524 12.489227 4.454496 8 7 0 -0.529408 7.361510 6.476528 9 7 0 3.815044 4.264649 11.912758 10 6 0 3.051156 11.699291 5.502526 11 6 0 1.454757 12.114424 4.224616 12 6 0 -0.144500 10.404040 5.144508 13 6 0 -0.084155 9.167638 4.204676 14 6 0 -1.387673 8.321924 4.372470 15 6 0 -1.376576 7.099662 3.447252 16 6 0 -1.519660 7.874145 5.799958 17 6 0 -2.201430 7.296647 8.061836 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016170 4.736825 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089848 6.417449 10.052385 22 6 0 0.857294 5.853079 10.892011 23 6 0 2.034608 5.316325 10.349437 24 6 0 2.251964 5.351352 8.964669 25 6 0 1.295248 5.915029 8.134225 26 6 0 0.062671 9.644585 2.768710 27 6 0 1.203446 9.323685 2.033167 28 6 0 1.350283 9.800752 0.738567 29 6 0 0.393808 10.599933 0.128334 30 6 0 -0.749698 10.926431 0.851600 31 6 0 -0.894280 10.448270 2.144983 32 1 0 4.024240 11.735300 5.973488 33 1 0 0.793887 12.501146 3.462033 34 1 0 0.850297 7.942218 5.352174 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104305 8.979498 37 1 0 -0.985709 6.851973 10.484578 38 1 0 0.697502 5.832646 11.965094 39 1 0 3.163989 4.935041 8.549193 40 1 0 1.454697 5.937304 7.061545 41 1 0 1.972476 8.706362 2.480775 42 1 0 0.542969 10.955977 -0.885303 43 1 0 -1.530236 11.547966 0.425599 44 1 0 -0.974820 11.057156 4.873910 45 1 0 -0.276670 10.078844 6.177617 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601255 48 1 0 -1.346444 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414147 3.858397 5.491495 2.827685 0.000000 6 N 5.917564 5.159564 6.045896 3.047686 1.349144 7 N 7.604053 5.269158 5.338189 4.416131 2.190412 8 N 2.553796 5.229276 7.394591 2.727142 4.351252 9 N 9.344872 12.619551 13.023938 8.918964 10.073602 10 C 7.198116 5.800822 5.913690 3.990300 2.080796 11 C 6.559106 3.966580 5.036752 3.752904 1.344753 12 C 4.052496 3.005826 5.794339 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803043 5.648898 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250360 17 C 1.714951 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754660 4.026180 5.293008 19 C 8.184145 11.505256 12.134862 7.886121 9.076844 20 C 3.979980 7.583739 9.424505 4.683724 5.987620 21 C 4.700482 8.667660 10.763181 5.996319 6.959430 22 C 6.075093 9.888163 11.540060 6.874739 7.861842 23 C 6.759628 10.151787 11.112558 6.676679 7.915316 24 C 6.290320 9.249856 9.821585 5.529567 7.076168 25 C 4.973020 7.936082 8.907323 4.400381 6.065012 26 C 5.254782 2.375997 3.627857 2.357634 2.958370 27 C 6.423553 3.626454 2.351176 2.647218 3.572773 28 C 7.602477 4.082177 1.346350 4.033659 4.571969 29 C 7.848388 3.620348 2.355913 4.946493 5.046127 30 C 6.926492 2.346925 3.614112 4.796912 4.628846 31 C 5.593851 1.355670 4.073099 3.684500 3.622591 32 H 7.992777 6.875031 6.525165 4.707905 3.122795 33 H 6.729557 3.346556 4.852741 4.245490 2.133539 34 H 4.077371 4.769266 5.746957 0.978828 3.236099 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600178 6.001777 6.792882 37 H 4.426912 8.677562 11.295254 6.500021 7.202550 38 H 6.776694 10.749522 12.580620 7.893534 8.701429 39 H 7.115675 9.692856 9.658475 5.725141 7.416410 40 H 4.911198 7.321485 7.915223 3.567395 5.592514 41 H 6.561699 4.514862 2.593015 2.248477 3.694294 42 H 8.887208 4.508560 2.599714 5.991349 6.008815 43 H 7.368381 2.559783 4.514116 5.766954 5.365672 44 H 4.108967 2.313024 6.127861 3.364892 2.072418 45 H 3.472618 3.844573 6.735672 2.717856 2.046436 46 H 4.221854 4.646649 5.538267 2.603947 5.144011 47 H 3.518543 4.379378 6.626888 3.933199 5.938421 48 H 4.646040 3.475290 4.927540 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428074 6.389132 0.000000 9 N 9.080883 11.158373 7.616916 0.000000 10 C 1.321595 1.358164 5.708367 9.846243 0.000000 11 C 2.203407 1.322025 5.621228 11.238214 2.086595 12 C 2.430437 3.594993 3.343564 9.958881 3.466709 13 C 3.268521 4.342277 2.936266 9.932652 4.233657 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704371 6.833217 3.156386 10.327392 6.707127 16 C 4.710064 6.397472 1.304278 8.879969 5.967626 17 C 5.995472 8.000922 2.305009 7.760192 7.315941 18 C 5.206128 7.320024 1.376169 6.856138 6.510269 19 C 8.151369 10.288413 6.471241 1.163345 9.003655 20 C 5.573478 7.803264 2.454857 5.389481 6.795788 21 C 6.460433 8.717488 3.724408 4.831534 7.646239 22 C 7.173273 9.427685 4.867730 3.509034 8.248501 23 C 7.104932 9.308364 5.075075 2.592286 8.078872 24 C 6.306470 8.455354 4.238822 3.509326 7.274714 25 C 5.490358 7.664079 2.858257 4.832229 6.592931 26 C 3.957633 4.230533 4.394417 11.253338 4.541652 27 C 4.286499 4.257667 5.157167 11.402658 4.592819 28 C 5.350739 4.781410 6.512091 12.711649 5.403029 29 C 6.051393 5.254584 7.186047 13.809899 6.095245 30 C 5.823476 5.228204 6.663108 13.695453 6.055981 31 C 4.846489 4.735943 5.331370 12.482962 5.329598 32 H 2.100616 2.150656 6.333940 9.546167 1.081664 33 H 3.230938 2.150396 6.103617 12.181216 3.146720 34 H 3.242444 4.990807 1.872159 8.084275 4.356831 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859363 8.892605 3.348997 7.722078 8.169187 37 H 6.822574 9.040808 4.065994 5.637479 8.038260 38 H 7.993619 10.234025 5.828129 3.490046 9.040022 39 H 6.579117 8.605008 4.881074 3.490969 7.419568 40 H 5.108931 7.160934 2.511430 5.648299 6.178973 41 H 4.072637 4.328643 4.902458 10.587076 4.387727 42 H 6.988576 5.960173 8.262369 14.807792 6.902744 43 H 6.628578 5.918257 7.425753 14.614156 6.840119 44 H 3.262605 3.967649 4.052724 10.891571 4.125043 45 H 2.527135 4.201039 2.745383 9.134486 3.762448 46 H 5.590979 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836830 3.472902 10.541609 7.684863 48 H 6.029060 6.810068 4.157569 11.271063 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732616 4.781333 3.914692 4.691862 18 C 6.619169 4.331638 4.226598 3.661970 4.345315 19 C 10.280028 8.883220 8.850713 8.889018 9.228093 20 C 7.320525 5.299246 5.225587 4.916119 5.463736 21 C 8.294831 6.323223 6.462141 6.129666 6.763791 22 C 9.166000 7.399231 7.522837 7.323898 7.872013 23 C 9.168632 7.597674 7.555122 7.514637 7.902951 24 C 8.297155 6.772468 6.532918 6.569593 6.831163 25 C 7.330961 5.582338 5.284276 5.209799 5.523560 26 C 3.187110 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688147 28 C 4.185275 4.691550 3.804255 4.784202 4.697725 29 C 4.494309 5.048776 4.347008 5.135727 5.138226 30 C 4.200974 4.366717 3.844401 4.425720 4.666320 31 C 3.552311 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526294 4.801458 5.821268 34 H 4.363950 2.663327 1.921355 2.472348 3.049195 35 H 4.863314 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685924 5.840158 4.953271 5.697674 37 H 8.534424 6.468475 6.753686 6.299222 7.052524 38 H 9.997459 8.253909 8.482762 8.257869 8.857808 39 H 8.553771 7.242095 6.880418 7.045114 7.164644 40 H 6.797424 5.117049 4.578736 4.582205 4.736064 41 H 3.863146 3.802522 2.722929 3.875166 3.838192 42 H 5.318329 6.093920 5.431328 6.189491 6.109570 43 H 4.864523 5.049448 4.694522 5.099555 5.379722 44 H 2.728047 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181709 2.753117 4.188104 46 H 5.988105 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715645 10.202179 6.705161 27 C 4.868797 7.214354 6.516003 10.419264 7.308580 28 C 6.129116 8.515602 7.875303 11.751341 8.693169 29 C 6.577127 8.977049 8.524011 12.809455 9.495017 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758215 7.926021 7.030318 8.799330 7.104448 33 H 5.676930 7.564187 7.156227 11.192515 8.008399 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647092 6.839884 42 H 7.644923 10.048568 9.603979 13.824591 10.567639 43 H 6.510055 8.765634 8.639023 13.542159 9.826066 44 H 3.359460 5.080243 4.953291 9.799770 6.063462 45 H 2.558974 3.872416 3.486078 8.044666 4.415514 46 H 2.756285 4.797811 4.168874 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968035 8.999720 8.949290 7.849507 6.649630 27 C 8.627089 9.520716 9.268771 8.057576 6.989297 28 C 10.013387 10.905025 10.627663 9.395687 8.354497 29 C 10.780254 11.773027 11.622379 10.444192 9.319614 30 C 10.267461 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824023 32 H 7.864010 8.295899 8.019402 7.269313 6.781721 33 H 9.012496 9.970225 10.029824 9.139176 8.090592 34 H 5.029988 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064090 8.383668 7.524510 6.151331 36 H 2.940039 4.261529 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174447 8.951746 8.568084 7.305826 6.341268 42 H 11.858824 12.839139 12.658991 11.460996 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009041 8.164349 8.484998 7.726748 6.498025 45 H 5.334280 6.431833 6.740006 6.042419 4.861748 46 H 6.414794 7.393734 7.255768 6.089321 4.861993 47 H 6.811160 7.960483 8.092410 7.110142 5.798321 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507788 5.412846 6.188451 6.973874 7.048297 33 H 3.029078 3.507942 3.875432 3.858526 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009088 5.062269 4.101934 36 H 7.271823 8.290021 9.587001 10.019007 9.199507 37 H 8.272389 9.073484 10.446860 11.099642 10.461892 38 H 9.975338 10.539758 11.925053 12.764330 12.310596 39 H 8.075393 8.097069 9.379262 10.520255 10.510312 40 H 5.840385 6.067560 7.410612 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960109 4.030725 45 H 3.453170 4.465140 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491308 5.257801 47 H 4.009232 4.748973 5.679652 6.002524 5.433624 48 H 2.665100 3.207610 3.966966 4.283598 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364412 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984719 4.935548 0.000000 35 H 2.822148 7.099984 4.714198 3.478506 0.000000 36 H 7.829289 8.731048 8.488437 5.171716 5.219331 37 H 9.082432 8.324447 9.186744 5.558878 6.815407 38 H 10.966875 9.044769 10.806490 6.942936 8.936761 39 H 9.374389 7.322419 9.420325 4.961575 8.060691 40 H 7.073831 6.434530 7.515129 2.703133 5.604241 41 H 3.371245 5.057989 4.092960 3.176183 4.531398 42 H 3.392061 7.731081 4.620588 6.934213 6.071462 43 H 2.137768 7.852794 3.940816 6.552823 4.572770 44 H 2.797190 5.163289 2.684554 3.641788 2.565133 45 H 4.096347 4.613387 3.793156 2.552759 3.055520 46 H 4.260151 7.309917 6.158293 2.615797 3.063792 47 H 4.433395 8.529697 6.745950 3.862674 2.517371 48 H 3.079701 7.765097 5.621460 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732153 9.991803 7.243499 5.377661 42 H 11.087140 12.184166 13.834923 11.494831 9.443025 43 H 9.714823 11.114492 13.068575 11.478646 9.188315 44 H 5.966171 7.011654 8.965325 8.253347 6.074634 45 H 4.771189 5.428200 7.243901 6.627309 4.575075 46 H 5.814045 6.860936 8.424834 6.308787 3.967862 47 H 5.432712 7.011889 8.900536 7.515442 5.117082 48 H 6.732090 8.111673 9.907496 8.018161 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956715 4.509639 0.000000 45 H 4.539715 7.164217 6.067574 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758841 4.400455 47 H 4.916992 6.925782 6.014494 4.911583 4.844835 48 H 3.563054 5.188493 4.586299 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717107610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173048521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2792 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3094 1479. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000189 -0.000003043 -0.000001907 2 9 -0.000000435 -0.000001612 -0.000000940 3 9 0.000002160 0.000002637 0.000001262 4 8 0.000000622 0.000000749 0.000000252 5 7 -0.000002058 0.000000876 0.000000661 6 7 -0.000002088 0.000001401 0.000001345 7 7 -0.000002935 0.000002164 0.000001766 8 7 0.000000356 -0.000000878 -0.000000621 9 7 0.000000091 0.000001973 0.000001194 10 6 -0.000002716 0.000002195 0.000002118 11 6 -0.000002404 0.000001150 0.000001236 12 6 -0.000001488 -0.000000497 -0.000000012 13 6 0.000000252 -0.000000087 -0.000000168 14 6 0.000000702 -0.000001365 -0.000000913 15 6 0.000002335 -0.000001060 -0.000001075 16 6 0.000000358 -0.000001614 -0.000001151 17 6 -0.000000410 -0.000002504 -0.000001597 18 6 0.000000052 -0.000001422 -0.000000874 19 6 0.000000153 0.000001357 0.000000898 20 6 0.000000028 -0.000000694 -0.000000370 21 6 -0.000000700 -0.000001035 -0.000000628 22 6 -0.000000546 -0.000000449 -0.000000154 23 6 -0.000000051 0.000000746 0.000000454 24 6 0.000000780 0.000001085 0.000000536 25 6 0.000000776 0.000000363 0.000000135 26 6 0.000000456 0.000000213 0.000000066 27 6 0.000001246 0.000001271 0.000000543 28 6 0.000001388 0.000001578 0.000000865 29 6 0.000001139 0.000000892 0.000000307 30 6 0.000000508 -0.000000217 -0.000000249 31 6 0.000000056 -0.000000518 -0.000000270 32 1 -0.000002976 0.000003075 0.000002483 33 1 -0.000002263 0.000000684 0.000000906 34 1 0.000000585 0.000000382 0.000000292 35 1 0.000000332 -0.000001970 -0.000001337 36 1 -0.000000656 -0.000003170 -0.000001858 37 1 -0.000001310 -0.000001876 -0.000000973 38 1 -0.000001232 -0.000000693 -0.000000230 39 1 0.000001365 0.000001915 0.000000987 40 1 0.000001315 0.000000710 0.000000185 41 1 0.000001447 0.000001851 0.000000909 42 1 0.000001360 0.000001156 0.000000501 43 1 0.000000148 -0.000000804 -0.000000543 44 1 -0.000001840 -0.000001000 -0.000000386 45 1 -0.000001720 -0.000000585 -0.000000047 46 1 0.000002698 -0.000000431 -0.000000775 47 1 0.000002713 -0.000001947 -0.000001735 48 1 0.000002598 -0.000000953 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003170 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000033 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= 2.86D-11 DEPred=-8.05D-12 R=-3.56D+00 Trust test=-3.56D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00248 0.00301 0.00336 0.00482 0.00682 Eigenvalues --- 0.00894 0.00969 0.01519 0.01627 0.01657 Eigenvalues --- 0.01812 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02184 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02318 0.02441 Eigenvalues --- 0.02494 0.02631 0.03000 0.03433 0.04689 Eigenvalues --- 0.04845 0.04903 0.05284 0.05532 0.05575 Eigenvalues --- 0.05640 0.06080 0.06511 0.06741 0.07274 Eigenvalues --- 0.07393 0.08468 0.08565 0.09373 0.12777 Eigenvalues --- 0.15309 0.15705 0.15821 0.15922 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16044 0.16108 0.16169 0.17119 0.18578 Eigenvalues --- 0.19409 0.20787 0.21377 0.22014 0.22180 Eigenvalues --- 0.22747 0.22982 0.23449 0.23763 0.24004 Eigenvalues --- 0.24403 0.24750 0.24955 0.24972 0.25084 Eigenvalues --- 0.25250 0.25497 0.25842 0.26083 0.28003 Eigenvalues --- 0.28170 0.29630 0.29917 0.30236 0.30733 Eigenvalues --- 0.31882 0.33770 0.34391 0.34472 0.34600 Eigenvalues --- 0.34634 0.34848 0.34948 0.35008 0.35304 Eigenvalues --- 0.35365 0.35391 0.35423 0.35432 0.35456 Eigenvalues --- 0.35669 0.35924 0.36070 0.36756 0.37151 Eigenvalues --- 0.41113 0.41464 0.42303 0.42606 0.42943 Eigenvalues --- 0.43049 0.44034 0.45382 0.46411 0.46591 Eigenvalues --- 0.46881 0.47004 0.47286 0.47419 0.47820 Eigenvalues --- 0.48297 0.48679 0.49383 0.51761 0.52549 Eigenvalues --- 0.53449 0.54321 0.55052 0.56099 0.59560 Eigenvalues --- 0.63914 0.67550 1.25863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.48674825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47761432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.632025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984134 6.706140 2 9 0 -2.014574 10.796675 2.824238 3 9 0 2.463410 9.476738 0.054003 4 8 0 1.049185 8.394201 4.507039 5 7 0 1.083135 11.159729 5.095711 6 7 0 2.108403 10.875181 5.925197 7 7 0 2.701506 12.489245 4.454490 8 7 0 -0.529408 7.361506 6.476528 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051151 11.699303 5.502511 11 6 0 1.454739 12.114437 4.224617 12 6 0 -0.144502 10.404038 5.144508 13 6 0 -0.084153 9.167635 4.204677 14 6 0 -1.387671 8.321921 4.372470 15 6 0 -1.376571 7.099658 3.447252 16 6 0 -1.519659 7.874143 5.799958 17 6 0 -2.201428 7.296651 8.061838 18 6 0 -0.888154 7.035745 7.764558 19 6 0 3.016166 4.736815 11.211172 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089839 6.417466 10.052387 22 6 0 0.857302 5.853093 10.892013 23 6 0 2.034605 5.316318 10.349437 24 6 0 2.251952 5.351326 8.964666 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350291 9.800757 0.738572 29 6 0 0.393815 10.599936 0.128338 30 6 0 -0.749694 10.926430 0.851602 31 6 0 -0.894277 10.448267 2.144983 32 1 0 4.024239 11.735314 5.973466 33 1 0 0.793861 12.501161 3.462043 34 1 0 0.850298 7.942215 5.352176 35 1 0 -2.242558 8.956603 4.125283 36 1 0 -2.739556 7.104312 8.979501 37 1 0 -0.985691 6.852007 10.484582 38 1 0 0.697518 5.832675 11.965097 39 1 0 3.163968 4.934998 8.549189 40 1 0 1.454678 5.937268 7.061541 41 1 0 1.972483 8.706367 2.480780 42 1 0 0.542977 10.955982 -0.885298 43 1 0 -1.530233 11.547963 0.425600 44 1 0 -0.974824 11.057150 4.873910 45 1 0 -0.276669 10.078843 6.177619 46 1 0 -0.498250 6.482899 3.650942 47 1 0 -2.273617 6.494574 3.601253 48 1 0 -1.346437 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414143 3.858393 5.491488 2.827689 0.000000 6 N 5.917567 5.159559 6.045874 3.047683 1.349144 7 N 7.604048 5.269148 5.338182 4.416142 2.190411 8 N 2.553796 5.229275 7.394592 2.727142 4.351258 9 N 9.344871 12.619551 13.023936 8.918963 10.073614 10 C 7.198117 5.800815 5.913669 3.990304 2.080796 11 C 6.559098 3.966572 5.036755 3.752917 1.344753 12 C 4.052491 3.005826 5.794336 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441640 3.831594 15 C 3.744796 3.803042 5.648903 2.946741 5.025111 16 C 1.735309 4.200124 7.172807 2.922510 4.250362 17 C 1.714952 6.302184 9.520447 4.940415 5.874490 18 C 2.541750 6.310323 8.754661 4.026179 5.293011 19 C 8.184144 11.505256 12.134860 7.886120 9.076855 20 C 3.979980 7.583738 9.424505 4.683723 5.987626 21 C 4.700483 8.667653 10.763174 5.996311 6.959423 22 C 6.075093 9.888157 11.540054 6.874732 7.861838 23 C 6.759627 10.151787 11.112557 6.676678 7.915326 24 C 6.290318 9.249861 9.821591 5.529573 7.076192 25 C 4.973019 7.936087 8.907330 4.400388 6.065036 26 C 5.254781 2.375997 3.627857 2.357634 2.958366 27 C 6.423553 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033658 4.571961 29 C 7.848388 3.620348 2.355913 4.946493 5.046119 30 C 6.926490 2.346925 3.614112 4.796912 4.628839 31 C 5.593848 1.355670 4.073099 3.684500 3.622586 32 H 7.992782 6.875023 6.525136 4.707907 3.122795 33 H 6.729545 3.346547 4.852759 4.245506 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236106 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214320 10.600179 6.001775 6.792879 37 H 4.426913 8.677549 11.295242 6.500008 7.202530 38 H 6.776695 10.749514 12.580610 7.893524 8.701418 39 H 7.115673 9.692864 9.658487 5.725153 7.416445 40 H 4.911195 7.321495 7.915238 3.567412 5.592551 41 H 6.561700 4.514862 2.593015 2.248477 3.694291 42 H 8.887208 4.508560 2.599714 5.991349 6.008806 43 H 7.368379 2.559783 4.514116 5.766954 5.365664 44 H 4.108957 2.313024 6.127859 3.364893 2.072417 45 H 3.472615 3.844575 6.735669 2.717857 2.046437 46 H 4.221857 4.646649 5.538274 2.603946 5.144013 47 H 3.518550 4.379375 6.626893 3.933198 5.938422 48 H 4.646044 3.475289 4.927545 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428083 6.389143 0.000000 9 N 9.080901 11.158399 7.616915 0.000000 10 C 1.321595 1.358164 5.708379 9.846269 0.000000 11 C 2.203407 1.322025 5.621236 11.238232 2.086595 12 C 2.430438 3.594993 3.343565 9.958884 3.466709 13 C 3.268517 4.342280 2.936266 9.932652 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704369 6.833219 3.156384 10.327387 6.707126 16 C 4.710069 6.397475 1.304278 8.879968 5.967632 17 C 5.995478 8.000922 2.305009 7.760191 7.315947 18 C 5.206137 7.320032 1.376169 6.856137 6.510280 19 C 8.151386 10.288437 6.471241 1.163345 9.003681 20 C 5.573491 7.803278 2.454857 5.389480 6.795804 21 C 6.460432 8.717486 3.724406 4.831534 7.646240 22 C 7.173275 9.427688 4.867728 3.509034 8.248507 23 C 7.104949 9.308385 5.075074 2.592286 8.078895 24 C 6.306500 8.455393 4.238823 3.509326 7.274754 25 C 5.490389 7.664114 2.858259 4.832229 6.592968 26 C 3.957622 4.230529 4.394417 11.253338 4.541643 27 C 4.286482 4.257664 5.157168 11.402656 4.592805 28 C 5.350719 4.781401 6.512092 12.711648 5.403010 29 C 6.051375 5.254571 7.186047 13.809898 6.095226 30 C 5.823462 5.228190 6.663108 13.695452 6.055965 31 C 4.846479 4.735934 5.331369 12.482961 5.329586 32 H 2.100616 2.150656 6.333954 9.546201 1.081664 33 H 3.230938 2.150396 6.103623 12.181231 3.146720 34 H 3.242448 4.990821 1.872159 8.084274 4.356840 35 H 5.084437 6.085368 3.317765 10.924915 6.119029 36 H 6.859369 8.892603 3.348997 7.722076 8.169192 37 H 6.822561 9.040790 4.065991 5.637480 8.038246 38 H 7.993614 10.234018 5.828127 3.490047 9.040018 39 H 6.579158 8.605062 4.881075 3.490968 7.419622 40 H 5.108974 7.160985 2.511432 5.648299 6.179025 41 H 4.072620 4.328646 4.902460 10.587074 4.387716 42 H 6.988557 5.960158 8.262369 14.807791 6.902722 43 H 6.628565 5.918241 7.425753 14.614155 6.840103 44 H 3.262608 3.967646 4.052723 10.891574 4.125042 45 H 2.527140 4.201039 2.745386 9.134488 3.762452 46 H 5.590976 6.852760 2.959199 9.580329 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029054 6.810068 4.157567 11.271057 6.880223 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732611 4.781331 3.914692 4.691865 18 C 6.619172 4.331636 4.226597 3.661970 4.345315 19 C 10.280044 8.883222 8.850713 8.889016 9.228088 20 C 7.320533 5.299246 5.225586 4.916119 5.463734 21 C 8.294823 6.323212 6.462134 6.129663 6.763791 22 C 9.165998 7.399224 7.522831 7.323896 7.872012 23 C 9.168647 7.597676 7.555121 7.514636 7.902947 24 C 8.297185 6.772480 6.532924 6.569593 6.831157 25 C 7.330989 5.582351 5.284283 5.209800 5.523554 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557227 3.558729 2.529371 3.631773 3.688150 28 C 4.185276 4.691548 3.804255 4.784204 4.697729 29 C 4.494305 5.048774 4.347008 5.135728 5.138229 30 C 4.200966 4.366715 3.844401 4.425720 4.666322 31 C 3.552306 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157565 6.595697 7.552471 33 H 1.080664 2.847655 3.526302 4.801459 5.821274 34 H 4.363963 2.663329 1.921356 2.472349 3.049194 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.080989 5.685919 5.840155 4.953272 5.697678 37 H 8.534402 6.468455 6.753673 6.299217 7.052526 38 H 9.997447 8.253895 8.482753 8.257866 8.857809 39 H 8.553814 7.242114 6.880428 7.045115 7.164636 40 H 6.797467 5.117072 4.578750 4.582207 4.736054 41 H 3.863155 3.802520 2.722929 3.875168 3.838196 42 H 5.318323 6.093918 5.431328 6.189492 6.109574 43 H 4.864513 5.049447 4.694522 5.099555 5.379723 44 H 2.728042 1.090511 2.193497 2.811292 4.225931 45 H 3.309929 1.091117 2.181710 2.753119 4.188106 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202178 6.705160 27 C 4.868799 7.214354 6.516002 10.419263 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201850 7.933824 12.641746 9.044876 31 C 4.513985 6.830117 6.574569 11.406491 7.713096 32 H 6.758222 7.926030 7.030332 8.799362 7.104468 33 H 5.676929 7.564178 7.156226 11.192529 8.008403 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647091 6.839883 42 H 7.644923 10.048567 9.603978 13.824590 10.567638 43 H 6.510054 8.765631 8.639021 13.542158 9.826065 44 H 3.359456 5.080235 4.953287 9.799772 6.063460 45 H 2.558976 3.872412 3.486077 8.044668 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949290 7.849512 6.649637 27 C 8.627082 9.520710 9.268770 8.057582 6.989304 28 C 10.013380 10.905019 10.627662 9.395693 8.354504 29 C 10.780247 11.773021 11.622378 10.444198 9.319620 30 C 10.267454 11.363584 11.376931 10.291427 9.073736 31 C 8.911875 10.034649 10.110802 9.076653 7.824028 32 H 7.864016 8.295909 8.019431 7.269359 6.781764 33 H 9.012486 9.970219 10.029836 9.139203 8.090617 34 H 5.029981 5.920665 5.768062 4.661269 3.470927 35 H 6.797939 8.064089 8.383668 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568083 7.305832 6.341275 42 H 11.858817 12.839132 12.658990 11.461002 10.359975 43 H 11.003262 12.152270 12.248429 11.207983 9.956724 44 H 7.009029 8.164340 8.484999 7.726758 6.498035 45 H 5.334268 6.431824 6.740007 6.042431 4.861762 46 H 6.414794 7.393732 7.255763 6.089313 4.861985 47 H 6.811165 7.960485 8.092407 7.110133 5.798312 48 H 7.818126 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507776 5.412827 6.188427 6.973850 7.048278 33 H 3.029089 3.507959 3.875447 3.858534 3.417125 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101933 36 H 7.271822 8.290021 9.587000 10.019007 9.199505 37 H 8.272376 9.073472 10.446848 11.099630 10.461880 38 H 9.975329 10.539748 11.925043 12.764320 12.310587 39 H 8.075403 8.097080 9.379273 10.520266 10.510322 40 H 5.840398 6.067574 7.410626 8.422304 8.265249 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030724 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685520 4.786145 5.491313 5.257804 47 H 4.009232 4.748976 5.679656 6.002527 5.433624 48 H 2.665100 3.207612 3.966970 4.283601 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364399 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984727 4.935562 0.000000 35 H 2.822147 7.099983 4.714194 3.478507 0.000000 36 H 7.829287 8.731057 8.488425 5.171715 5.219331 37 H 9.082419 8.324437 9.186718 5.558867 6.815402 38 H 10.966866 9.044770 10.806476 6.942927 8.936758 39 H 9.374398 7.322480 9.420366 4.961584 8.060693 40 H 7.073842 6.434586 7.515169 2.703150 5.604244 41 H 3.371245 5.057972 4.092981 3.176183 4.531400 42 H 3.392061 7.731054 4.620595 6.934213 6.071462 43 H 2.137768 7.852775 3.940811 6.552824 4.572769 44 H 2.797189 5.163290 2.684545 3.641789 2.565129 45 H 4.096347 4.613392 3.793153 2.552761 3.055524 46 H 4.260152 7.309917 6.158305 2.615795 3.063792 47 H 4.433395 8.529698 6.745954 3.862673 2.517371 48 H 3.079702 7.765091 5.621467 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991793 7.243511 5.377677 42 H 11.087139 12.184154 13.834913 11.494842 9.443037 43 H 9.714821 11.114479 13.068565 11.478656 9.188325 44 H 5.966162 7.011632 8.965311 8.253364 6.074652 45 H 4.771184 5.428178 7.243887 6.627328 4.575099 46 H 5.814048 6.860938 8.424834 6.308776 3.967849 47 H 5.432719 7.011899 8.900542 7.515429 5.117066 48 H 6.732093 8.111673 9.907495 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509638 0.000000 45 H 4.539713 7.164216 6.067574 1.773178 0.000000 46 H 3.523863 6.455239 6.092840 4.758838 4.400456 47 H 4.916996 6.925786 6.014494 4.911579 4.844837 48 H 3.563057 5.188497 4.586300 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717254446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173195215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 4.00D-15 for 3105. 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 3.89D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000249 -0.000003003 -0.000001880 2 9 -0.000000505 -0.000001576 -0.000000929 3 9 0.000002118 0.000002634 0.000001296 4 8 0.000000629 0.000000760 0.000000393 5 7 -0.000002045 0.000000671 0.000000849 6 7 -0.000002281 0.000001485 0.000001300 7 7 -0.000002781 0.000002215 0.000001869 8 7 0.000000414 -0.000000874 -0.000000668 9 7 0.000000155 0.000001936 0.000001255 10 6 -0.000002727 0.000002244 0.000001987 11 6 -0.000002387 0.000001070 0.000001162 12 6 -0.000001392 -0.000000325 0.000000036 13 6 0.000000081 -0.000000153 -0.000000127 14 6 0.000000772 -0.000001266 -0.000000975 15 6 0.000002285 -0.000001158 -0.000001158 16 6 0.000000424 -0.000001662 -0.000001073 17 6 -0.000000362 -0.000002568 -0.000001550 18 6 0.000000034 -0.000001383 -0.000000921 19 6 -0.000000064 0.000001484 0.000000723 20 6 0.000000019 -0.000000675 -0.000000478 21 6 -0.000000690 -0.000001099 -0.000000501 22 6 -0.000000610 -0.000000437 -0.000000159 23 6 0.000000165 0.000000641 0.000000464 24 6 0.000000789 0.000001088 0.000000663 25 6 0.000000798 0.000000407 0.000000120 26 6 0.000000525 0.000000169 0.000000014 27 6 0.000001146 0.000001261 0.000000621 28 6 0.000001475 0.000001595 0.000000730 29 6 0.000001124 0.000000869 0.000000352 30 6 0.000000435 -0.000000206 -0.000000193 31 6 0.000000180 -0.000000533 -0.000000380 32 1 -0.000002994 0.000003055 0.000002491 33 1 -0.000002293 0.000000706 0.000000844 34 1 0.000000549 0.000000469 0.000000164 35 1 0.000000363 -0.000001983 -0.000001323 36 1 -0.000000722 -0.000003146 -0.000001879 37 1 -0.000001314 -0.000001910 -0.000000971 38 1 -0.000001254 -0.000000703 -0.000000237 39 1 0.000001361 0.000001950 0.000000969 40 1 0.000001332 0.000000715 0.000000208 41 1 0.000001459 0.000001847 0.000000913 42 1 0.000001370 0.000001156 0.000000484 43 1 0.000000161 -0.000000802 -0.000000542 44 1 -0.000001830 -0.000001027 -0.000000293 45 1 -0.000001698 -0.000000639 -0.000000110 46 1 0.000002710 -0.000000425 -0.000000763 47 1 0.000002727 -0.000001922 -0.000001721 48 1 0.000002596 -0.000000954 -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 0.000000190 RMS 0.000000029 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 110 DE= -2.36D-11 DEPred=-4.63D-12 R= 5.11D+00 Trust test= 5.11D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00237 0.00285 0.00322 0.00448 0.00759 Eigenvalues --- 0.00891 0.00969 0.01518 0.01626 0.01656 Eigenvalues --- 0.01813 0.01907 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02320 0.02443 Eigenvalues --- 0.02494 0.02614 0.03000 0.03434 0.04688 Eigenvalues --- 0.04849 0.04894 0.05287 0.05541 0.05582 Eigenvalues --- 0.05640 0.06087 0.06499 0.06769 0.07339 Eigenvalues --- 0.07403 0.08480 0.08576 0.09379 0.12790 Eigenvalues --- 0.15338 0.15727 0.15825 0.15926 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16023 Eigenvalues --- 0.16047 0.16106 0.16174 0.17140 0.18568 Eigenvalues --- 0.19468 0.20721 0.21432 0.22018 0.22149 Eigenvalues --- 0.22692 0.22986 0.23462 0.23759 0.24017 Eigenvalues --- 0.24399 0.24750 0.24955 0.24976 0.25082 Eigenvalues --- 0.25251 0.25505 0.25848 0.26086 0.28050 Eigenvalues --- 0.28221 0.29651 0.29937 0.30248 0.30743 Eigenvalues --- 0.31904 0.33775 0.34397 0.34471 0.34604 Eigenvalues --- 0.34632 0.34850 0.34943 0.35013 0.35306 Eigenvalues --- 0.35365 0.35391 0.35424 0.35434 0.35456 Eigenvalues --- 0.35669 0.35924 0.36078 0.36757 0.37160 Eigenvalues --- 0.41003 0.41471 0.42298 0.42647 0.42955 Eigenvalues --- 0.43048 0.44117 0.45381 0.46482 0.46638 Eigenvalues --- 0.46883 0.47063 0.47300 0.47437 0.47822 Eigenvalues --- 0.48311 0.48721 0.49388 0.51789 0.52538 Eigenvalues --- 0.53490 0.54319 0.55032 0.56118 0.59601 Eigenvalues --- 0.64062 0.67591 1.25849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.90527136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37395414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55480 -0.00000 0.00000 -0.00001 -0.00001 -1.55482 D15 2.58893 -0.00000 0.00000 -0.00002 -0.00002 2.58891 D16 0.54002 -0.00000 0.00000 -0.00002 -0.00002 0.54000 D17 1.47929 -0.00000 0.00000 -0.00001 -0.00001 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.419076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706139 2 9 0 -2.014574 10.796685 2.824241 3 9 0 2.463394 9.476722 0.053991 4 8 0 1.049183 8.394205 4.507036 5 7 0 1.083143 11.159724 5.095713 6 7 0 2.108400 10.875178 5.925215 7 7 0 2.701531 12.489221 4.454496 8 7 0 -0.529408 7.361513 6.476529 9 7 0 3.815045 4.264652 11.912759 10 6 0 3.051159 11.699288 5.502530 11 6 0 1.454764 12.114419 4.224613 12 6 0 -0.144499 10.404042 5.144507 13 6 0 -0.084155 9.167639 4.204676 14 6 0 -1.387674 8.321927 4.372471 15 6 0 -1.376578 7.099664 3.447252 16 6 0 -1.519660 7.874147 5.799959 17 6 0 -2.201431 7.296644 8.061835 18 6 0 -0.888155 7.035746 7.764557 19 6 0 3.016170 4.736827 11.211174 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089854 6.417438 10.052384 22 6 0 0.857288 5.853068 10.892010 23 6 0 2.034609 5.316327 10.349438 24 6 0 2.251971 5.351366 8.964671 25 6 0 1.295254 5.915042 8.134227 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203443 9.323683 2.033165 28 6 0 1.350279 9.800748 0.738564 29 6 0 0.393804 10.599930 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448272 2.144983 32 1 0 4.024242 11.735297 5.973495 33 1 0 0.793898 12.501139 3.462027 34 1 0 0.850297 7.942220 5.352174 35 1 0 -2.242560 8.956610 4.125287 36 1 0 -2.739561 7.104301 8.979496 37 1 0 -0.985720 6.851951 10.484577 38 1 0 0.697491 5.832625 11.965092 39 1 0 3.164001 4.935064 8.549196 40 1 0 1.454708 5.937326 7.061548 41 1 0 1.972473 8.706359 2.480772 42 1 0 0.542964 10.955973 -0.885306 43 1 0 -1.530238 11.547967 0.425599 44 1 0 -0.974817 11.057159 4.873909 45 1 0 -0.276669 10.078846 6.177617 46 1 0 -0.498257 6.482904 3.650939 47 1 0 -2.273624 6.494582 3.601256 48 1 0 -1.346448 7.412668 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241500 4.795982 0.000000 5 N 5.414151 3.858398 5.491499 2.827683 0.000000 6 N 5.917565 5.159565 6.045906 3.047688 1.349144 7 N 7.604056 5.269161 5.338193 4.416126 2.190411 8 N 2.553796 5.229277 7.394590 2.727142 4.351250 9 N 9.344872 12.619551 13.023940 8.918965 10.073600 10 C 7.198118 5.800825 5.913700 3.990299 2.080796 11 C 6.559111 3.966582 5.036752 3.752900 1.344753 12 C 4.052500 3.005825 5.794341 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900301 2.441639 3.831593 15 C 3.744790 3.803044 5.648895 2.946743 5.025110 16 C 1.735309 4.200127 7.172804 2.922510 4.250360 17 C 1.714951 6.302190 9.520447 4.940418 5.874495 18 C 2.541750 6.310326 8.754660 4.026181 5.293008 19 C 8.184145 11.505256 12.134863 7.886122 9.076842 20 C 3.979980 7.583740 9.424506 4.683724 5.987620 21 C 4.700482 8.667664 10.763185 5.996324 6.959438 22 C 6.075092 9.888166 11.540065 6.874743 7.861848 23 C 6.759628 10.151788 11.112560 6.676680 7.915314 24 C 6.290320 9.249853 9.821583 5.529564 7.076158 25 C 4.973021 7.936079 8.907319 4.400376 6.065002 26 C 5.254783 2.375997 3.627857 2.357634 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796912 4.628849 31 C 5.593852 1.355670 4.073099 3.684500 3.622593 32 H 7.992778 6.875034 6.525178 4.707906 3.122795 33 H 6.729563 3.346558 4.852735 4.245483 2.133539 34 H 4.077372 4.769266 5.746957 0.978828 3.236096 35 H 2.858916 2.265077 6.244355 3.361191 4.105574 36 H 2.451070 7.214325 10.600178 6.001778 6.792886 37 H 4.426912 8.677569 11.295262 6.500029 7.202566 38 H 6.776694 10.749528 12.580628 7.893540 8.701441 39 H 7.115675 9.692850 9.658469 5.725135 7.416394 40 H 4.911199 7.321479 7.915215 3.567385 5.592495 41 H 6.561698 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368382 2.559783 4.514116 5.766954 5.365674 44 H 4.108972 2.313024 6.127862 3.364892 2.072419 45 H 3.472622 3.844572 6.735673 2.717856 2.046436 46 H 4.221852 4.646650 5.538263 2.603948 5.144010 47 H 3.518539 4.379379 6.626884 3.933199 5.938421 48 H 4.646038 3.475291 4.927537 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428071 6.389129 0.000000 9 N 9.080879 11.158366 7.616916 0.000000 10 C 1.321595 1.358164 5.708364 9.846236 0.000000 11 C 2.203408 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268523 4.342276 2.936266 9.932653 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704373 6.833216 3.156387 10.327393 6.707127 16 C 4.710063 6.397471 1.304278 8.879969 5.967625 17 C 5.995472 8.000924 2.305009 7.760191 7.315942 18 C 5.206127 7.320023 1.376169 6.856138 6.510267 19 C 8.151366 10.288406 6.471241 1.163345 9.003649 20 C 5.573476 7.803262 2.454857 5.389480 6.795785 21 C 6.460440 8.717496 3.724409 4.831533 7.646245 22 C 7.173278 9.427690 4.867731 3.509034 8.248505 23 C 7.104929 9.308358 5.075075 2.592286 8.078866 24 C 6.306457 8.455339 4.238822 3.509326 7.274698 25 C 5.490345 7.664063 2.858257 4.832229 6.592915 26 C 3.957638 4.230534 4.394417 11.253339 4.541656 27 C 4.286506 4.257669 5.157166 11.402659 4.592825 28 C 5.350747 4.781414 6.512091 12.711651 5.403038 29 C 6.051400 5.254590 7.186047 13.809900 6.095254 30 C 5.823481 5.228209 6.663108 13.695454 6.055988 31 C 4.846493 4.735946 5.331370 12.482962 5.329602 32 H 2.100616 2.150657 6.333936 9.546159 1.081664 33 H 3.230938 2.150396 6.103615 12.181212 3.146719 34 H 3.242443 4.990802 1.872159 8.084276 4.356828 35 H 5.084436 6.085372 3.317765 10.924915 6.119030 36 H 6.859364 8.892608 3.348997 7.722078 8.169188 37 H 6.822589 9.040825 4.065996 5.637479 8.038274 38 H 7.993630 10.234036 5.828130 3.490046 9.040032 39 H 6.579097 8.604983 4.881072 3.490969 7.419544 40 H 5.108908 7.160908 2.511428 5.648299 6.178947 41 H 4.072645 4.328644 4.902458 10.587078 4.387734 42 H 6.988584 5.960180 8.262369 14.807794 6.902753 43 H 6.628582 5.918263 7.425753 14.614156 6.840126 44 H 3.262605 3.967650 4.052725 10.891572 4.125043 45 H 2.527133 4.201039 2.745382 9.134486 3.762447 46 H 5.590980 6.852751 2.959203 9.580338 6.575515 47 H 6.617593 7.836829 3.472903 10.541611 7.684863 48 H 6.029063 6.810068 4.157570 11.271065 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732620 4.781334 3.914692 4.691861 18 C 6.619169 4.331640 4.226599 3.661971 4.345315 19 C 10.280024 8.883220 8.850714 8.889018 9.228094 20 C 7.320524 5.299248 5.225588 4.916120 5.463736 21 C 8.294839 6.323231 6.462146 6.129668 6.763790 22 C 9.166006 7.399238 7.522841 7.323900 7.872012 23 C 9.168629 7.597674 7.555122 7.514638 7.902953 24 C 8.297142 6.772463 6.532915 6.569592 6.831166 25 C 7.330948 5.582332 5.284272 5.209799 5.523563 26 C 3.187109 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558732 2.529371 3.631770 3.688145 28 C 4.185275 4.691552 3.804255 4.784201 4.697722 29 C 4.494311 5.048777 4.347008 5.135726 5.138224 30 C 4.200976 4.366717 3.844401 4.425720 4.666319 31 C 3.552312 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595696 7.552473 33 H 1.080664 2.847656 3.526291 4.801456 5.821264 34 H 4.363945 2.663326 1.921355 2.472348 3.049196 35 H 4.863315 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685929 5.840159 4.953271 5.697672 37 H 8.534441 6.468489 6.753695 6.299225 7.052522 38 H 9.997470 8.253919 8.482768 8.257871 8.857807 39 H 8.553750 7.242085 6.880412 7.045113 7.164648 40 H 6.797402 5.117036 4.578727 4.582203 4.736069 41 H 3.863144 3.802523 2.722930 3.875165 3.838189 42 H 5.318331 6.093921 5.431328 6.189490 6.109568 43 H 4.864526 5.049449 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193499 2.811296 4.225935 45 H 3.309931 1.091117 2.181709 2.753116 4.188104 46 H 5.988101 4.210844 2.772347 2.166489 1.092396 47 H 6.772889 4.711547 3.507581 2.172296 1.092948 48 H 5.768984 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574572 11.406492 7.713098 32 H 6.758213 7.926020 7.030315 8.799322 7.104444 33 H 5.676930 7.564192 7.156228 11.192512 8.008398 34 H 2.412849 4.131837 3.108618 7.020929 3.706620 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673439 3.409759 40 H 3.766928 4.026869 2.681372 4.593339 2.152986 41 H 4.889231 7.110347 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359462 5.080248 4.953294 9.799770 6.063464 45 H 2.558974 3.872420 3.486080 8.044666 4.415515 46 H 2.756285 4.797810 4.168874 8.518048 5.050300 47 H 2.702953 4.532690 4.421025 9.433052 5.596885 48 H 3.435156 5.726854 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949291 7.849504 6.649627 27 C 8.627094 9.520721 9.268772 8.057573 6.989293 28 C 10.013392 10.905030 10.627664 9.395684 8.354494 29 C 10.780258 11.773032 11.622380 10.444189 9.319610 30 C 10.267466 11.363594 11.376932 10.291419 9.073727 31 C 8.911887 10.034659 10.110803 9.076646 7.824020 32 H 7.864015 8.295902 8.019394 7.269295 6.781704 33 H 9.012505 9.970231 10.029822 9.139164 8.090580 34 H 5.029992 5.920675 5.768064 4.661261 3.470916 35 H 6.797942 8.064092 8.383668 7.524509 6.151330 36 H 2.940037 4.261528 5.278853 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174452 8.951750 8.568086 7.305823 6.341264 42 H 11.858829 12.839143 12.658992 11.460993 10.359966 43 H 11.003273 12.152280 12.248431 11.207976 9.956716 44 H 7.009049 8.164356 8.484999 7.726744 6.498020 45 H 5.334288 6.431840 6.740006 6.042413 4.861742 46 H 6.414793 7.393734 7.255770 6.089325 4.861997 47 H 6.811157 7.960480 8.092411 7.110146 5.798325 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412854 6.188462 6.973884 7.048305 33 H 3.029073 3.507935 3.875426 3.858522 3.417124 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272397 9.073492 10.446869 11.099650 10.461900 38 H 9.975345 10.539765 11.925060 12.764337 12.310603 39 H 8.075387 8.097063 9.379256 10.520249 10.510306 40 H 5.840377 6.067551 7.410604 8.422284 8.265231 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960109 4.030725 45 H 3.453170 4.465141 5.683977 6.108593 5.413744 46 H 3.330045 3.685512 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679650 6.002522 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428309 4.984716 4.935542 0.000000 35 H 2.822148 7.099984 4.714200 3.478506 0.000000 36 H 7.829290 8.731048 8.488443 5.171717 5.219331 37 H 9.082440 8.324461 9.186761 5.558886 6.815409 38 H 10.966881 9.044779 10.806502 6.942941 8.936763 39 H 9.374383 7.322391 9.420306 4.961569 8.060689 40 H 7.073824 6.434503 7.515109 2.703123 5.604239 41 H 3.371245 5.057997 4.092952 3.176183 4.531397 42 H 3.392061 7.731093 4.620585 6.934213 6.071461 43 H 2.137768 7.852801 3.940817 6.552823 4.572770 44 H 2.797190 5.163289 2.684557 3.641788 2.565134 45 H 4.096347 4.613386 3.793158 2.552759 3.055519 46 H 4.260150 7.309918 6.158288 2.615798 3.063792 47 H 4.433395 8.529697 6.745948 3.862674 2.517371 48 H 3.079701 7.765100 5.621457 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732161 9.991810 7.243492 5.377651 42 H 11.087140 12.184174 13.834930 11.494825 9.443017 43 H 9.714824 11.114500 13.068581 11.478641 9.188308 44 H 5.966176 7.011668 8.965336 8.253338 6.074623 45 H 4.771194 5.428214 7.243911 6.627299 4.575062 46 H 5.814043 6.860934 8.424833 6.308793 3.967868 47 H 5.432708 7.011884 8.900532 7.515449 5.117090 48 H 6.732087 8.111672 9.907496 8.018164 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956715 4.509639 0.000000 45 H 4.539716 7.164218 6.067574 1.773178 0.000000 46 H 3.523855 6.455231 6.092838 4.758842 4.400455 47 H 4.916990 6.925780 6.014493 4.911584 4.844834 48 H 3.563052 5.188490 4.586298 4.420284 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716231795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172172793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.66D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1394 610. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000177 -0.000003062 -0.000001885 2 9 -0.000000427 -0.000001616 -0.000000944 3 9 0.000002186 0.000002636 0.000001245 4 8 0.000000630 0.000000757 0.000000196 5 7 -0.000002155 0.000000795 0.000000725 6 7 -0.000002061 0.000001425 0.000001290 7 7 -0.000002811 0.000002114 0.000001873 8 7 0.000000354 -0.000000864 -0.000000646 9 7 0.000000044 0.000001995 0.000001147 10 6 -0.000002703 0.000002274 0.000002049 11 6 -0.000002418 0.000001148 0.000001273 12 6 -0.000001483 -0.000000530 -0.000000030 13 6 0.000000260 -0.000000053 -0.000000177 14 6 0.000000723 -0.000001364 -0.000000900 15 6 0.000002332 -0.000001026 -0.000001043 16 6 0.000000350 -0.000001647 -0.000001145 17 6 -0.000000470 -0.000002482 -0.000001621 18 6 0.000000058 -0.000001430 -0.000000864 19 6 0.000000306 0.000001283 0.000001038 20 6 0.000000045 -0.000000704 -0.000000326 21 6 -0.000000745 -0.000001005 -0.000000681 22 6 -0.000000578 -0.000000434 -0.000000152 23 6 -0.000000088 0.000000755 0.000000446 24 6 0.000000772 0.000001095 0.000000460 25 6 0.000000759 0.000000369 0.000000104 26 6 0.000000440 0.000000210 0.000000081 27 6 0.000001277 0.000001267 0.000000522 28 6 0.000001334 0.000001586 0.000000912 29 6 0.000001154 0.000000896 0.000000291 30 6 0.000000535 -0.000000228 -0.000000253 31 6 0.000000030 -0.000000507 -0.000000261 32 1 -0.000002998 0.000003074 0.000002470 33 1 -0.000002307 0.000000708 0.000000859 34 1 0.000000593 0.000000346 0.000000342 35 1 0.000000324 -0.000001960 -0.000001343 36 1 -0.000000630 -0.000003170 -0.000001859 37 1 -0.000001297 -0.000001872 -0.000000978 38 1 -0.000001229 -0.000000690 -0.000000202 39 1 0.000001378 0.000001900 0.000000988 40 1 0.000001308 0.000000709 0.000000190 41 1 0.000001445 0.000001852 0.000000912 42 1 0.000001356 0.000001156 0.000000508 43 1 0.000000141 -0.000000805 -0.000000541 44 1 -0.000001850 -0.000000987 -0.000000413 45 1 -0.000001717 -0.000000565 -0.000000043 46 1 0.000002701 -0.000000433 -0.000000775 47 1 0.000002709 -0.000001960 -0.000001741 48 1 0.000002600 -0.000000957 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003170 RMS 0.000001347 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 0.000000042 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= 3.27D-11 DEPred=-8.42D-12 R=-3.89D+00 Trust test=-3.89D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00246 0.00299 0.00330 0.00481 0.00691 Eigenvalues --- 0.00892 0.00968 0.01511 0.01628 0.01657 Eigenvalues --- 0.01812 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02242 0.02290 0.02318 0.02440 Eigenvalues --- 0.02494 0.02631 0.02999 0.03433 0.04690 Eigenvalues --- 0.04847 0.04924 0.05284 0.05537 0.05576 Eigenvalues --- 0.05640 0.06081 0.06519 0.06924 0.07271 Eigenvalues --- 0.07419 0.08458 0.08572 0.09374 0.12789 Eigenvalues --- 0.15271 0.15716 0.15824 0.15923 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16045 0.16110 0.16163 0.17111 0.18565 Eigenvalues --- 0.19426 0.20764 0.21362 0.22014 0.22188 Eigenvalues --- 0.22766 0.22987 0.23453 0.23756 0.24014 Eigenvalues --- 0.24397 0.24751 0.24953 0.24974 0.25083 Eigenvalues --- 0.25252 0.25510 0.25838 0.26082 0.28001 Eigenvalues --- 0.28206 0.29640 0.29921 0.30268 0.30754 Eigenvalues --- 0.31902 0.33784 0.34393 0.34472 0.34599 Eigenvalues --- 0.34639 0.34854 0.34945 0.35006 0.35304 Eigenvalues --- 0.35365 0.35391 0.35421 0.35433 0.35455 Eigenvalues --- 0.35669 0.35925 0.36077 0.36761 0.37153 Eigenvalues --- 0.41078 0.41469 0.42305 0.42630 0.42957 Eigenvalues --- 0.43036 0.44185 0.45382 0.46438 0.46608 Eigenvalues --- 0.46883 0.47001 0.47307 0.47421 0.47818 Eigenvalues --- 0.48318 0.48669 0.49387 0.51807 0.52565 Eigenvalues --- 0.53503 0.54305 0.55061 0.56091 0.59549 Eigenvalues --- 0.63979 0.67590 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.90502878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46246879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.013806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706139 2 9 0 -2.014574 10.796676 2.824239 3 9 0 2.463410 9.476738 0.054002 4 8 0 1.049185 8.394201 4.507038 5 7 0 1.083135 11.159728 5.095711 6 7 0 2.108403 10.875179 5.925198 7 7 0 2.701508 12.489243 4.454491 8 7 0 -0.529408 7.361507 6.476528 9 7 0 3.815041 4.264641 11.912756 10 6 0 3.051152 11.699300 5.502512 11 6 0 1.454741 12.114436 4.224618 12 6 0 -0.144501 10.404037 5.144508 13 6 0 -0.084154 9.167635 4.204677 14 6 0 -1.387672 8.321921 4.372470 15 6 0 -1.376572 7.099659 3.447252 16 6 0 -1.519660 7.874142 5.799958 17 6 0 -2.201429 7.296649 8.061837 18 6 0 -0.888154 7.035745 7.764557 19 6 0 3.016167 4.736818 11.211172 20 6 0 0.111804 6.450759 8.664153 21 6 0 -0.089839 6.417466 10.052387 22 6 0 0.857302 5.853094 10.892013 23 6 0 2.034605 5.316320 10.349437 24 6 0 2.251953 5.351329 8.964666 25 6 0 1.295237 5.915007 8.134223 26 6 0 0.062674 9.644584 2.768712 27 6 0 1.203452 9.323688 2.033171 28 6 0 1.350290 9.800757 0.738572 29 6 0 0.393815 10.599937 0.128339 30 6 0 -0.749694 10.926431 0.851602 31 6 0 -0.894278 10.448268 2.144984 32 1 0 4.024240 11.735310 5.973467 33 1 0 0.793863 12.501161 3.462044 34 1 0 0.850298 7.942215 5.352175 35 1 0 -2.242559 8.956603 4.125284 36 1 0 -2.739557 7.104308 8.979500 37 1 0 -0.985692 6.852006 10.484581 38 1 0 0.697517 5.832675 11.965097 39 1 0 3.163970 4.935002 8.549189 40 1 0 1.454679 5.937270 7.061541 41 1 0 1.972482 8.706367 2.480780 42 1 0 0.542977 10.955983 -0.885298 43 1 0 -1.530233 11.547965 0.425600 44 1 0 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6.302185 9.520448 4.940416 5.874491 18 C 2.541750 6.310323 8.754661 4.026179 5.293011 19 C 8.184144 11.505255 12.134860 7.886120 9.076852 20 C 3.979980 7.583738 9.424505 4.683723 5.987625 21 C 4.700483 8.667653 10.763174 5.996311 6.959422 22 C 6.075093 9.888157 11.540054 6.874732 7.861836 23 C 6.759627 10.151786 11.112557 6.676678 7.915323 24 C 6.290318 9.249860 9.821591 5.529572 7.076189 25 C 4.973019 7.936086 8.907329 4.400387 6.065033 26 C 5.254781 2.375997 3.627857 2.357634 2.958366 27 C 6.423554 3.626454 2.351176 2.647218 3.572767 28 C 7.602478 4.082177 1.346350 4.033658 4.571961 29 C 7.848388 3.620348 2.355913 4.946493 5.046119 30 C 6.926491 2.346925 3.614112 4.796912 4.628839 31 C 5.593849 1.355670 4.073099 3.684500 3.622586 32 H 7.992783 6.875024 6.525136 4.707906 3.122795 33 H 6.729547 3.346548 4.852759 4.245506 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236105 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214321 10.600179 6.001775 6.792881 37 H 4.426913 8.677549 11.295242 6.500008 7.202530 38 H 6.776695 10.749513 12.580610 7.893524 8.701417 39 H 7.115673 9.692864 9.658486 5.725152 7.416441 40 H 4.911195 7.321494 7.915237 3.567411 5.592548 41 H 6.561700 4.514862 2.593015 2.248477 3.694291 42 H 8.887209 4.508560 2.599714 5.991349 6.008806 43 H 7.368380 2.559783 4.514116 5.766954 5.365665 44 H 4.108960 2.313024 6.127859 3.364893 2.072417 45 H 3.472617 3.844575 6.735669 2.717857 2.046437 46 H 4.221856 4.646648 5.538274 2.603946 5.144013 47 H 3.518548 4.379375 6.626893 3.933198 5.938422 48 H 4.646043 3.475289 4.927545 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428081 6.389141 0.000000 9 N 9.080896 11.158394 7.616915 0.000000 10 C 1.321595 1.358164 5.708377 9.846264 0.000000 11 C 2.203407 1.322025 5.621235 11.238228 2.086595 12 C 2.430438 3.594993 3.343564 9.958883 3.466709 13 C 3.268517 4.342280 2.936266 9.932651 4.233656 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704369 6.833219 3.156385 10.327388 6.707126 16 C 4.710069 6.397475 1.304278 8.879968 5.967631 17 C 5.995478 8.000923 2.305009 7.760191 7.315947 18 C 5.206136 7.320031 1.376169 6.856137 6.510279 19 C 8.151382 10.288433 6.471240 1.163345 9.003676 20 C 5.573489 7.803276 2.454857 5.389480 6.795802 21 C 6.460430 8.717484 3.724406 4.831534 7.646238 22 C 7.173272 9.427685 4.867728 3.509034 8.248504 23 C 7.104945 9.308381 5.075074 2.592286 8.078891 24 C 6.306496 8.455389 4.238823 3.509326 7.274748 25 C 5.490385 7.664111 2.858259 4.832229 6.592964 26 C 3.957623 4.230530 4.394417 11.253337 4.541643 27 C 4.286482 4.257664 5.157167 11.402656 4.592805 28 C 5.350720 4.781401 6.512092 12.711647 5.403010 29 C 6.051376 5.254571 7.186047 13.809897 6.095226 30 C 5.823463 5.228191 6.663107 13.695451 6.055966 31 C 4.846480 4.735935 5.331369 12.482960 5.329587 32 H 2.100616 2.150656 6.333951 9.546194 1.081664 33 H 3.230938 2.150396 6.103622 12.181228 3.146720 34 H 3.242446 4.990819 1.872159 8.084273 4.356839 35 H 5.084436 6.085369 3.317765 10.924914 6.119029 36 H 6.859370 8.892605 3.348997 7.722076 8.169193 37 H 6.822560 9.040789 4.065990 5.637480 8.038245 38 H 7.993612 10.234016 5.828127 3.490047 9.040016 39 H 6.579153 8.605056 4.881075 3.490968 7.419616 40 H 5.108970 7.160980 2.511432 5.648299 6.179020 41 H 4.072620 4.328645 4.902459 10.587074 4.387715 42 H 6.988558 5.960158 8.262369 14.807790 6.902723 43 H 6.628566 5.918243 7.425753 14.614154 6.840104 44 H 3.262608 3.967646 4.052722 10.891572 4.125043 45 H 2.527140 4.201040 2.745385 9.134487 3.762452 46 H 5.590976 6.852760 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472902 10.541607 7.684864 48 H 6.029054 6.810068 4.157568 11.271058 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732613 4.781331 3.914692 4.691864 18 C 6.619172 4.331636 4.226597 3.661970 4.345315 19 C 10.280041 8.883221 8.850712 8.889016 9.228090 20 C 7.320532 5.299246 5.225586 4.916119 5.463735 21 C 8.294822 6.323212 6.462134 6.129663 6.763792 22 C 9.165996 7.399223 7.522830 7.323896 7.872013 23 C 9.168644 7.597674 7.555120 7.514636 7.902948 24 C 8.297181 6.772478 6.532923 6.569593 6.831158 25 C 7.330986 5.582350 5.284282 5.209800 5.523555 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557226 3.558729 2.529371 3.631773 3.688150 28 C 4.185276 4.691548 3.804255 4.784204 4.697729 29 C 4.494305 5.048774 4.347008 5.135728 5.138229 30 C 4.200967 4.366715 3.844401 4.425720 4.666322 31 C 3.552307 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157565 6.595696 7.552470 33 H 1.080664 2.847655 3.526302 4.801460 5.821274 34 H 4.363962 2.663329 1.921356 2.472349 3.049194 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.080991 5.685921 5.840156 4.953272 5.697677 37 H 8.534402 6.468455 6.753674 6.299217 7.052526 38 H 9.997446 8.253895 8.482752 8.257866 8.857809 39 H 8.553809 7.242112 6.880427 7.045115 7.164638 40 H 6.797464 5.117070 4.578749 4.582207 4.736055 41 H 3.863155 3.802520 2.722929 3.875168 3.838196 42 H 5.318324 6.093918 5.431328 6.189492 6.109574 43 H 4.864514 5.049447 4.694522 5.099555 5.379722 44 H 2.728042 1.090511 2.193497 2.811292 4.225931 45 H 3.309929 1.091117 2.181710 2.753119 4.188106 46 H 5.988112 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202178 6.705160 27 C 4.868799 7.214355 6.516002 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864771 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758221 7.926031 7.030330 8.799356 7.104466 33 H 5.676929 7.564180 7.156226 11.192526 8.008402 34 H 2.412850 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647090 6.839883 42 H 7.644924 10.048568 9.603978 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359457 5.080238 4.953288 9.799771 6.063460 45 H 2.558976 3.872413 3.486078 8.044667 4.415514 46 H 2.756285 4.797812 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421028 9.433049 5.596886 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849512 6.649636 27 C 8.627082 9.520710 9.268770 8.057581 6.989303 28 C 10.013380 10.905019 10.627661 9.395692 8.354503 29 C 10.780247 11.773021 11.622377 10.444197 9.319619 30 C 10.267454 11.363583 11.376930 10.291427 9.073735 31 C 8.911875 10.034648 10.110801 9.076653 7.824028 32 H 7.864013 8.295906 8.019426 7.269353 6.781759 33 H 9.012485 9.970218 10.029833 9.139200 8.090615 34 H 5.029981 5.920665 5.768061 4.661268 3.470926 35 H 6.797939 8.064089 8.383667 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568083 7.305831 6.341275 42 H 11.858817 12.839132 12.658990 11.461001 10.359975 43 H 11.003262 12.152270 12.248429 11.207983 9.956724 44 H 7.009029 8.164340 8.484998 7.726757 6.498034 45 H 5.334268 6.431824 6.740006 6.042430 4.861761 46 H 6.414794 7.393733 7.255764 6.089314 4.861987 47 H 6.811165 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507776 5.412827 6.188427 6.973850 7.048279 33 H 3.029089 3.507958 3.875447 3.858534 3.417126 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272376 9.073472 10.446848 11.099630 10.461880 38 H 9.975328 10.539748 11.925043 12.764320 12.310587 39 H 8.075402 8.097079 9.379272 10.520265 10.510321 40 H 5.840397 6.067573 7.410625 8.422303 8.265249 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330048 3.685520 4.786145 5.491312 5.257804 47 H 4.009232 4.748976 5.679656 6.002527 5.433624 48 H 2.665100 3.207612 3.966970 4.283601 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364399 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984725 4.935561 0.000000 35 H 2.822147 7.099983 4.714195 3.478507 0.000000 36 H 7.829288 8.731058 8.488428 5.171715 5.219332 37 H 9.082419 8.324436 9.186718 5.558867 6.815402 38 H 10.966865 9.044768 10.806475 6.942927 8.936758 39 H 9.374397 7.322473 9.420362 4.961583 8.060693 40 H 7.073842 6.434580 7.515166 2.703149 5.604244 41 H 3.371245 5.057971 4.092980 3.176183 4.531400 42 H 3.392061 7.731054 4.620595 6.934213 6.071462 43 H 2.137768 7.852776 3.940812 6.552824 4.572769 44 H 2.797188 5.163290 2.684545 3.641789 2.565129 45 H 4.096347 4.613392 3.793153 2.552762 3.055523 46 H 4.260152 7.309917 6.158305 2.615796 3.063792 47 H 4.433395 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765090 5.621467 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991793 7.243510 5.377676 42 H 11.087140 12.184154 13.834913 11.494841 9.443036 43 H 9.714822 11.114479 13.068565 11.478655 9.188324 44 H 5.966165 7.011633 8.965311 8.253363 6.074651 45 H 4.771186 5.428178 7.243887 6.627326 4.575097 46 H 5.814047 6.860938 8.424835 6.308778 3.967851 47 H 5.432718 7.011899 8.900543 7.515432 5.117068 48 H 6.732092 8.111673 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509638 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523863 6.455238 6.092840 4.758839 4.400456 47 H 4.916997 6.925785 6.014494 4.911580 4.844837 48 H 3.563057 5.188497 4.586300 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717587313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173528082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2048 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000002985 -0.000001889 2 9 -0.000000510 -0.000001572 -0.000000927 3 9 0.000002125 0.000002631 0.000001291 4 8 0.000000614 0.000000755 0.000000424 5 7 -0.000001917 0.000000615 0.000000956 6 7 -0.000002420 0.000001532 0.000001195 7 7 -0.000002683 0.000002279 0.000001860 8 7 0.000000343 -0.000000869 -0.000000638 9 7 0.000000106 0.000001969 0.000001211 10 6 -0.000002738 0.000002200 0.000002023 11 6 -0.000002543 0.000000990 0.000001156 12 6 -0.000001329 -0.000000243 0.000000050 13 6 0.000000051 -0.000000159 -0.000000140 14 6 0.000000789 -0.000001242 -0.000000993 15 6 0.000002276 -0.000001174 -0.000001174 16 6 0.000000522 -0.000001704 -0.000001022 17 6 -0.000000320 -0.000002583 -0.000001514 18 6 0.000000100 -0.000001377 -0.000001005 19 6 0.000000175 0.000001331 0.000000942 20 6 0.000000011 -0.000000674 -0.000000497 21 6 -0.000000697 -0.000001097 -0.000000554 22 6 -0.000000779 -0.000000357 -0.000000103 23 6 0.000000107 0.000000682 0.000000371 24 6 0.000000792 0.000001107 0.000000500 25 6 0.000000733 0.000000449 0.000000123 26 6 0.000000534 0.000000169 -0.000000007 27 6 0.000001098 0.000001265 0.000000666 28 6 0.000001497 0.000001585 0.000000718 29 6 0.000001117 0.000000878 0.000000342 30 6 0.000000399 -0.000000202 -0.000000159 31 6 0.000000231 -0.000000562 -0.000000394 32 1 -0.000002975 0.000003061 0.000002499 33 1 -0.000002286 0.000000722 0.000000829 34 1 0.000000552 0.000000482 0.000000139 35 1 0.000000366 -0.000001987 -0.000001321 36 1 -0.000000746 -0.000003142 -0.000001873 37 1 -0.000001302 -0.000001925 -0.000000961 38 1 -0.000001239 -0.000000719 -0.000000204 39 1 0.000001393 0.000001937 0.000000980 40 1 0.000001344 0.000000707 0.000000236 41 1 0.000001461 0.000001850 0.000000907 42 1 0.000001375 0.000001157 0.000000473 43 1 0.000000163 -0.000000801 -0.000000546 44 1 -0.000001821 -0.000001039 -0.000000278 45 1 -0.000001701 -0.000000643 -0.000000137 46 1 0.000002709 -0.000000421 -0.000000762 47 1 0.000002729 -0.000001921 -0.000001720 48 1 0.000002595 -0.000000957 -0.000001073 ------------------------------------------------------------------- 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 0.000000197 RMS 0.000000038 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 112 DE= 3.41D-11 DEPred=-1.01D-11 R=-3.36D+00 Trust test=-3.36D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00225 0.00282 0.00322 0.00446 0.00784 Eigenvalues --- 0.00890 0.00971 0.01512 0.01627 0.01656 Eigenvalues --- 0.01812 0.01907 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 0.02290 0.02321 0.02445 Eigenvalues --- 0.02494 0.02609 0.03000 0.03433 0.04688 Eigenvalues --- 0.04849 0.04913 0.05287 0.05543 0.05585 Eigenvalues --- 0.05640 0.06091 0.06497 0.06930 0.07354 Eigenvalues --- 0.07430 0.08483 0.08586 0.09382 0.12807 Eigenvalues --- 0.15374 0.15748 0.15831 0.15941 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16022 Eigenvalues --- 0.16048 0.16109 0.16177 0.17172 0.18560 Eigenvalues --- 0.19491 0.20710 0.21454 0.22019 0.22157 Eigenvalues --- 0.22702 0.22987 0.23464 0.23760 0.24032 Eigenvalues --- 0.24404 0.24747 0.24954 0.24983 0.25081 Eigenvalues --- 0.25238 0.25516 0.25848 0.26086 0.28078 Eigenvalues --- 0.28232 0.29657 0.29955 0.30268 0.30764 Eigenvalues --- 0.31929 0.33793 0.34399 0.34472 0.34604 Eigenvalues --- 0.34636 0.34859 0.34943 0.35014 0.35305 Eigenvalues --- 0.35366 0.35391 0.35420 0.35430 0.35457 Eigenvalues --- 0.35669 0.35924 0.36079 0.36777 0.37169 Eigenvalues --- 0.41222 0.41492 0.42293 0.42648 0.42931 Eigenvalues --- 0.43123 0.44227 0.45384 0.46405 0.46621 Eigenvalues --- 0.46884 0.47017 0.47306 0.47456 0.47823 Eigenvalues --- 0.48336 0.48726 0.49377 0.51867 0.52498 Eigenvalues --- 0.53750 0.54305 0.54921 0.56118 0.59631 Eigenvalues --- 0.64249 0.67685 1.25964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.97332459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24884527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.433220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984125 6.706137 2 9 0 -2.014574 10.796689 2.824242 3 9 0 2.463386 9.476716 0.053984 4 8 0 1.049182 8.394206 4.507034 5 7 0 1.083147 11.159720 5.095716 6 7 0 2.108397 10.875174 5.925225 7 7 0 2.701544 12.489208 4.454503 8 7 0 -0.529407 7.361516 6.476529 9 7 0 3.815048 4.264661 11.912761 10 6 0 3.051162 11.699279 5.502543 11 6 0 1.454777 12.114410 4.224614 12 6 0 -0.144498 10.404043 5.144506 13 6 0 -0.084157 9.167641 4.204674 14 6 0 -1.387675 8.321929 4.372471 15 6 0 -1.376581 7.099667 3.447251 16 6 0 -1.519660 7.874149 5.799959 17 6 0 -2.201432 7.296641 8.061833 18 6 0 -0.888155 7.035746 7.764556 19 6 0 3.016173 4.736834 11.211175 20 6 0 0.111805 6.450763 8.664153 21 6 0 -0.089859 6.417429 10.052382 22 6 0 0.857284 5.853061 10.892009 23 6 0 2.034611 5.316332 10.349439 24 6 0 2.251979 5.351382 8.964672 25 6 0 1.295261 5.915055 8.134228 26 6 0 0.062668 9.644586 2.768707 27 6 0 1.203439 9.323681 2.033161 28 6 0 1.350273 9.800745 0.738560 29 6 0 0.393798 10.599928 0.128329 30 6 0 -0.749704 10.926432 0.851598 31 6 0 -0.894283 10.448274 2.144982 32 1 0 4.024242 11.735286 5.973515 33 1 0 0.793917 12.501130 3.462022 34 1 0 0.850296 7.942223 5.352172 35 1 0 -2.242561 8.956613 4.125288 36 1 0 -2.739563 7.104295 8.979494 37 1 0 -0.985731 6.851933 10.484574 38 1 0 0.697482 5.832610 11.965090 39 1 0 3.164013 4.935089 8.549199 40 1 0 1.454719 5.937347 7.061550 41 1 0 1.972469 8.706356 2.480767 42 1 0 0.542957 10.955970 -0.885310 43 1 0 -1.530241 11.547969 0.425599 44 1 0 -0.974814 11.057163 4.873908 45 1 0 -0.276671 10.078847 6.177615 46 1 0 -0.498260 6.482906 3.650937 47 1 0 -2.273627 6.494584 3.601257 48 1 0 -1.346452 7.412671 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893036 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622068 4.241499 4.795983 0.000000 5 N 5.414153 3.858401 5.491504 2.827679 0.000000 6 N 5.917562 5.159568 6.045922 3.047689 1.349144 7 N 7.604059 5.269169 5.338202 4.416119 2.190411 8 N 2.553796 5.229276 7.394590 2.727142 4.351245 9 N 9.344872 12.619551 13.023943 8.918966 10.073591 10 C 7.198116 5.800831 5.913718 3.990297 2.080796 11 C 6.559116 3.966589 5.036752 3.752891 1.344753 12 C 4.052504 3.005825 5.794343 2.422950 1.442408 13 C 4.016694 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900299 2.441639 3.831593 15 C 3.744788 3.803045 5.648891 2.946744 5.025110 16 C 1.735309 4.200127 7.172803 2.922510 4.250358 17 C 1.714952 6.302191 9.520446 4.940419 5.874495 18 C 2.541750 6.310326 8.754660 4.026181 5.293005 19 C 8.184145 11.505256 12.134866 7.886123 9.076833 20 C 3.979980 7.583740 9.424506 4.683725 5.987614 21 C 4.700482 8.667667 10.763190 5.996328 6.959440 22 C 6.075092 9.888169 11.540070 6.874747 7.861848 23 C 6.759628 10.151788 11.112561 6.676681 7.915306 24 C 6.290321 9.249850 9.821580 5.529560 7.076142 25 C 4.973022 7.936076 8.907316 4.400372 6.064986 26 C 5.254784 2.375997 3.627857 2.357635 2.958374 27 C 6.423553 3.626454 2.351176 2.647218 3.572779 28 C 7.602477 4.082178 1.346350 4.033659 4.571978 29 C 7.848388 3.620348 2.355913 4.946493 5.046137 30 C 6.926493 2.346925 3.614113 4.796913 4.628855 31 C 5.593853 1.355670 4.073099 3.684500 3.622598 32 H 7.992774 6.875040 6.525201 4.707905 3.122795 33 H 6.729572 3.346566 4.852723 4.245472 2.133539 34 H 4.077372 4.769265 5.746958 0.978827 3.236090 35 H 2.858916 2.265078 6.244354 3.361191 4.105575 36 H 2.451070 7.214326 10.600178 6.001779 6.792887 37 H 4.426911 8.677575 11.295269 6.500036 7.202575 38 H 6.776693 10.749532 12.580635 7.893546 8.701445 39 H 7.115676 9.692845 9.658464 5.725128 7.416372 40 H 4.911200 7.321474 7.915207 3.567375 5.592472 41 H 6.561698 4.514862 2.593015 2.248478 3.694299 42 H 8.887207 4.508560 2.599714 5.991349 6.008826 43 H 7.368383 2.559783 4.514116 5.766954 5.365681 44 H 4.108980 2.313023 6.127862 3.364892 2.072419 45 H 3.472624 3.844570 6.735676 2.717856 2.046435 46 H 4.221849 4.646651 5.538259 2.603948 5.144009 47 H 3.518534 4.379380 6.626880 3.933199 5.938420 48 H 4.646036 3.475292 4.927533 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428063 6.389121 0.000000 9 N 9.080866 11.158346 7.616917 0.000000 10 C 1.321595 1.358164 5.708354 9.846216 0.000000 11 C 2.203407 1.322025 5.621220 11.238196 2.086595 12 C 2.430437 3.594993 3.343562 9.958880 3.466708 13 C 3.268525 4.342275 2.936266 9.932654 4.233659 14 C 4.599199 5.839063 2.466997 10.019268 5.690942 15 C 5.704374 6.833215 3.156389 10.327397 6.707128 16 C 4.710058 6.397468 1.304278 8.879970 5.967620 17 C 5.995467 8.000923 2.305009 7.760192 7.315936 18 C 5.206119 7.320017 1.376169 6.856138 6.510258 19 C 8.151352 10.288388 6.471242 1.163345 9.003629 20 C 5.573465 7.803251 2.454857 5.389481 6.795771 21 C 6.460437 8.717493 3.724410 4.831533 7.646240 22 C 7.173273 9.427684 4.867732 3.509034 8.248497 23 C 7.104916 9.308341 5.075076 2.592286 8.078848 24 C 6.306436 8.455312 4.238821 3.509327 7.274670 25 C 5.490325 7.664039 2.858256 4.832230 6.592890 26 C 3.957646 4.230538 4.394417 11.253340 4.541664 27 C 4.286519 4.257673 5.157166 11.402661 4.592837 28 C 5.350762 4.781423 6.512090 12.711653 5.403054 29 C 6.051414 5.254603 7.186046 13.809902 6.095271 30 C 5.823492 5.228222 6.663107 13.695455 6.056002 31 C 4.846501 4.735955 5.331370 12.482963 5.329612 32 H 2.100616 2.150657 6.333925 9.546133 1.081664 33 H 3.230938 2.150396 6.103611 12.181200 3.146720 34 H 3.242440 4.990793 1.872159 8.084277 4.356821 35 H 5.084436 6.085375 3.317765 10.924916 6.119032 36 H 6.859358 8.892608 3.348998 7.722079 8.169183 37 H 6.822592 9.040831 4.065998 5.637479 8.038277 38 H 7.993629 10.234036 5.828132 3.490046 9.040029 39 H 6.579071 8.604948 4.881072 3.490970 7.419508 40 H 5.108881 7.160876 2.511427 5.648299 6.178914 41 H 4.072658 4.328644 4.902457 10.587080 4.387743 42 H 6.988599 5.960195 8.262368 14.807795 6.902772 43 H 6.628592 5.918278 7.425753 14.614157 6.840140 44 H 3.262603 3.967652 4.052726 10.891571 4.125042 45 H 2.527130 4.201038 2.745380 9.134485 3.762445 46 H 5.590981 6.852747 2.959205 9.580343 6.575514 47 H 6.617593 7.836829 3.472904 10.541614 7.684863 48 H 6.029067 6.810069 4.157572 11.271069 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324479 1.554225 0.000000 14 C 4.741762 2.544942 1.562864 0.000000 15 C 5.811070 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953143 2.505739 1.501882 2.481033 17 C 7.162613 4.732623 4.781336 3.914692 4.691859 18 C 6.619166 4.331641 4.226600 3.661971 4.345315 19 C 10.280011 8.883219 8.850715 8.889019 9.228097 20 C 7.320518 5.299247 5.225588 4.916120 5.463737 21 C 8.294841 6.323237 6.462150 6.129669 6.763790 22 C 9.166005 7.399242 7.522845 7.323901 7.872013 23 C 9.168618 7.597673 7.555123 7.514639 7.902955 24 C 8.297123 6.772456 6.532912 6.569593 6.831170 25 C 7.330930 5.582325 5.284269 5.209798 5.523567 26 C 3.187109 2.502821 1.520209 2.534753 3.001412 27 C 3.557218 3.558733 2.529371 3.631769 3.688142 28 C 4.185277 4.691554 3.804255 4.784200 4.697719 29 C 4.494316 5.048779 4.347008 5.135725 5.138222 30 C 4.200984 4.366718 3.844401 4.425719 4.666318 31 C 3.552318 3.092132 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157571 6.595695 7.552474 33 H 1.080664 2.847657 3.526286 4.801456 5.821261 34 H 4.363936 2.663325 1.921354 2.472348 3.049197 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.081004 5.685932 5.840161 4.953271 5.697670 37 H 8.534451 6.468500 6.753701 6.299227 7.052521 38 H 9.997474 8.253926 8.482773 8.257872 8.857807 39 H 8.553723 7.242074 6.880407 7.045112 7.164654 40 H 6.797375 5.117023 4.578719 4.582203 4.736074 41 H 3.863138 3.802525 2.722930 3.875163 3.838187 42 H 5.318338 6.093923 5.431328 6.189488 6.109565 43 H 4.864536 5.049449 4.694522 5.099555 5.379720 44 H 2.728052 1.090511 2.193499 2.811299 4.225937 45 H 3.309931 1.091117 2.181709 2.753114 4.188103 46 H 5.988097 4.210845 2.772347 2.166489 1.092396 47 H 6.772889 4.711548 3.507582 2.172296 1.092947 48 H 5.768984 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716935 3.032168 2.500748 3.716804 1.403197 22 C 5.971904 4.410165 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424726 25 C 4.148571 3.760436 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715647 10.202181 6.705162 27 C 4.868796 7.214355 6.516003 10.419266 7.308582 28 C 6.129115 8.515602 7.875303 11.751344 8.693170 29 C 6.577126 8.977049 8.524011 12.809458 9.495018 30 C 5.864771 8.201853 7.933826 12.641748 9.044878 31 C 4.513986 6.830121 6.574572 11.406492 7.713099 32 H 6.758207 7.926012 7.030302 8.799297 7.104427 33 H 5.676931 7.564198 7.156227 11.192501 8.008394 34 H 2.412849 4.131837 3.108618 7.020930 3.706620 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611639 2.942252 37 H 4.824482 2.746884 2.727968 4.584411 2.163205 38 H 6.862394 5.077647 4.648254 2.673096 3.409006 39 H 6.175208 5.882385 4.631251 2.673440 3.409759 40 H 3.766928 4.026871 2.681372 4.593339 2.152986 41 H 4.889230 7.110347 6.236388 9.647096 6.839885 42 H 7.644921 10.048568 9.603979 13.824594 10.567640 43 H 6.510055 8.765635 8.639024 13.542160 9.826067 44 H 3.359466 5.080255 4.953298 9.799770 6.063466 45 H 2.558973 3.872422 3.486081 8.044666 4.415515 46 H 2.756285 4.797808 4.168874 8.518052 5.050301 47 H 2.702953 4.532687 4.421024 9.433056 5.596885 48 H 3.435156 5.726852 5.396925 10.189368 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968044 8.999728 8.949292 7.849501 6.649624 27 C 8.627098 9.520725 9.268773 8.057571 6.989290 28 C 10.013396 10.905034 10.627665 9.395682 8.354491 29 C 10.780262 11.773036 11.622381 10.444187 9.319607 30 C 10.267470 11.363597 11.376933 10.291417 9.073724 31 C 8.911890 10.034662 10.110804 9.076643 7.824016 32 H 7.864006 8.295889 8.019371 7.269263 6.781675 33 H 9.012509 9.970232 10.029813 9.139147 8.090564 34 H 5.029996 5.920679 5.768065 4.661258 3.470913 35 H 6.797943 8.064093 8.383669 7.524508 6.151330 36 H 2.940035 4.261526 5.278853 5.290408 4.290521 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159812 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174456 8.951755 8.568087 7.305820 6.341261 42 H 11.858833 12.839147 12.658993 11.460991 10.359963 43 H 11.003277 12.152283 12.248431 11.207973 9.956713 44 H 7.009057 8.164362 8.485000 7.726739 6.498015 45 H 5.334295 6.431845 6.740006 6.042407 4.861735 46 H 6.414794 7.393735 7.255774 6.089330 4.862002 47 H 6.811154 7.960479 8.092413 7.110151 5.798331 48 H 7.818127 8.910504 8.888994 7.764530 6.488362 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387496 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382781 2.726783 2.397716 1.386499 32 H 5.507802 5.412869 6.188483 6.973905 7.048321 33 H 3.029067 3.507924 3.875417 3.858519 3.417126 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048042 5.009086 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272403 9.073499 10.446875 11.099657 10.461906 38 H 9.975350 10.539771 11.925067 12.764343 12.310608 39 H 8.075382 8.097057 9.379251 10.520244 10.510301 40 H 5.840370 6.067544 7.410597 8.422278 8.265225 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977384 4.907720 4.960109 4.030724 45 H 3.453170 4.465143 5.683979 6.108594 5.413743 46 H 3.330044 3.685510 4.786133 5.491303 5.257799 47 H 4.009230 4.748968 5.679646 6.002519 5.433621 48 H 2.665099 3.207605 3.966960 4.283592 3.886034 31 32 33 34 35 31 C 0.000000 32 H 6.364428 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428308 4.984710 4.935532 0.000000 35 H 2.822148 7.099985 4.714204 3.478505 0.000000 36 H 7.829291 8.731039 8.488451 5.171718 5.219330 37 H 9.082446 8.324460 9.186774 5.558892 6.815411 38 H 10.966886 9.044772 10.806508 6.942946 8.936764 39 H 9.374378 7.322351 9.420281 4.961564 8.060688 40 H 7.073818 6.434467 7.515085 2.703114 5.604238 41 H 3.371245 5.058011 4.092939 3.176183 4.531396 42 H 3.392061 7.731116 4.620583 6.934213 6.071460 43 H 2.137768 7.852818 3.940824 6.552823 4.572770 44 H 2.797189 5.163288 2.684562 3.641788 2.565137 45 H 4.096346 4.613383 3.793160 2.552758 3.055517 46 H 4.260150 7.309917 6.158281 2.615800 3.063792 47 H 4.433395 8.529697 6.745947 3.862675 2.517371 48 H 3.079701 7.765105 5.621453 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726970 2.462550 0.000000 39 H 6.304190 4.963904 4.307857 0.000000 40 H 4.757340 4.302251 4.962770 2.477762 0.000000 41 H 8.185554 8.732168 9.991816 7.243487 5.377643 42 H 11.087140 12.184181 13.834936 11.494820 9.443011 43 H 9.714824 11.114506 13.068586 11.478636 9.188303 44 H 5.966183 7.011681 8.965344 8.253329 6.074613 45 H 4.771197 5.428226 7.243919 6.627289 4.575049 46 H 5.814041 6.860933 8.424834 6.308799 3.967876 47 H 5.432704 7.011878 8.900529 7.515457 5.117100 48 H 6.732085 8.111671 9.907497 8.018169 5.634706 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956715 4.509639 0.000000 45 H 4.539719 7.164219 6.067574 1.773178 0.000000 46 H 3.523852 6.455228 6.092837 4.758844 4.400454 47 H 4.916987 6.925777 6.014493 4.911587 4.844832 48 H 3.563049 5.188487 4.586297 4.420285 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715853708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171794845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000027 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000163 -0.000003082 -0.000001867 2 9 -0.000000381 -0.000001627 -0.000000966 3 9 0.000002245 0.000002626 0.000001209 4 8 0.000000669 0.000000759 0.000000093 5 7 -0.000002213 0.000000969 0.000000630 6 7 -0.000001919 0.000001369 0.000001350 7 7 -0.000002896 0.000002080 0.000001835 8 7 0.000000290 -0.000000849 -0.000000646 9 7 0.000000028 0.000001999 0.000001126 10 6 -0.000002675 0.000002264 0.000002095 11 6 -0.000002432 0.000001139 0.000001293 12 6 -0.000001531 -0.000000643 -0.000000081 13 6 0.000000278 -0.000000017 -0.000000205 14 6 0.000000723 -0.000001381 -0.000000880 15 6 0.000002335 -0.000000960 -0.000000983 16 6 0.000000347 -0.000001675 -0.000001207 17 6 -0.000000500 -0.000002453 -0.000001671 18 6 0.000000072 -0.000001460 -0.000000771 19 6 0.000000299 0.000001302 0.000001032 20 6 0.000000047 -0.000000706 -0.000000292 21 6 -0.000000732 -0.000000995 -0.000000749 22 6 -0.000000461 -0.000000487 -0.000000184 23 6 -0.000000176 0.000000790 0.000000459 24 6 0.000000760 0.000001090 0.000000503 25 6 0.000000747 0.000000358 0.000000137 26 6 0.000000432 0.000000207 0.000000115 27 6 0.000001358 0.000001258 0.000000471 28 6 0.000001196 0.000001612 0.000001020 29 6 0.000001209 0.000000892 0.000000253 30 6 0.000000588 -0.000000241 -0.000000273 31 6 -0.000000086 -0.000000472 -0.000000213 32 1 -0.000002991 0.000003084 0.000002463 33 1 -0.000002280 0.000000704 0.000000899 34 1 0.000000614 0.000000289 0.000000424 35 1 0.000000307 -0.000001947 -0.000001348 36 1 -0.000000599 -0.000003176 -0.000001858 37 1 -0.000001298 -0.000001860 -0.000000969 38 1 -0.000001219 -0.000000684 -0.000000215 39 1 0.000001368 0.000001893 0.000000999 40 1 0.000001307 0.000000706 0.000000167 41 1 0.000001438 0.000001853 0.000000912 42 1 0.000001345 0.000001155 0.000000527 43 1 0.000000130 -0.000000805 -0.000000539 44 1 -0.000001868 -0.000000970 -0.000000460 45 1 -0.000001724 -0.000000539 -0.000000001 46 1 0.000002707 -0.000000437 -0.000000777 47 1 0.000002704 -0.000001976 -0.000001748 48 1 0.000002602 -0.000000956 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 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 0.000000325 RMS 0.000000066 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= -6.50D-11 DEPred=-1.43D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00245 0.00300 0.00337 0.00508 0.00714 Eigenvalues --- 0.00892 0.00967 0.01506 0.01629 0.01657 Eigenvalues --- 0.01812 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02157 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02243 0.02290 0.02320 0.02440 Eigenvalues --- 0.02494 0.02630 0.02999 0.03432 0.04691 Eigenvalues --- 0.04848 0.04938 0.05281 0.05536 0.05575 Eigenvalues --- 0.05640 0.06087 0.06529 0.06901 0.07255 Eigenvalues --- 0.07408 0.08434 0.08571 0.09373 0.12795 Eigenvalues --- 0.15234 0.15713 0.15824 0.15924 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16043 0.16114 0.16161 0.17099 0.18603 Eigenvalues --- 0.19440 0.20733 0.21397 0.22012 0.22172 Eigenvalues --- 0.22761 0.22986 0.23456 0.23764 0.24020 Eigenvalues --- 0.24392 0.24748 0.24956 0.24972 0.25081 Eigenvalues --- 0.25244 0.25495 0.25834 0.26074 0.27968 Eigenvalues --- 0.28224 0.29659 0.29938 0.30273 0.30797 Eigenvalues --- 0.31959 0.33802 0.34385 0.34473 0.34596 Eigenvalues --- 0.34637 0.34862 0.34956 0.35003 0.35304 Eigenvalues --- 0.35366 0.35391 0.35418 0.35431 0.35455 Eigenvalues --- 0.35670 0.35926 0.36074 0.36755 0.37170 Eigenvalues --- 0.41163 0.41483 0.42304 0.42587 0.42919 Eigenvalues --- 0.43139 0.44083 0.45383 0.46408 0.46616 Eigenvalues --- 0.46882 0.47002 0.47296 0.47434 0.47819 Eigenvalues --- 0.48361 0.48628 0.49384 0.51944 0.52529 Eigenvalues --- 0.53739 0.54283 0.54993 0.56083 0.59575 Eigenvalues --- 0.64033 0.67633 1.25923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.75986891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44528962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24821 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 -0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00001 0.00001 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55480 D15 2.58890 0.00000 0.00000 0.00003 0.00003 2.58893 D16 0.53999 0.00000 0.00000 0.00003 0.00003 0.54002 D17 1.47927 0.00000 0.00000 0.00002 0.00002 1.47929 D18 -0.66019 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70910 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.162759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984127 6.706138 2 9 0 -2.014575 10.796676 2.824239 3 9 0 2.463409 9.476739 0.054003 4 8 0 1.049184 8.394200 4.507037 5 7 0 1.083136 11.159726 5.095712 6 7 0 2.108404 10.875175 5.925199 7 7 0 2.701510 12.489239 4.454493 8 7 0 -0.529408 7.361507 6.476528 9 7 0 3.815043 4.264646 11.912757 10 6 0 3.051153 11.699295 5.502514 11 6 0 1.454743 12.114433 4.224619 12 6 0 -0.144501 10.404036 5.144509 13 6 0 -0.084154 9.167635 4.204677 14 6 0 -1.387673 8.321921 4.372470 15 6 0 -1.376574 7.099660 3.447251 16 6 0 -1.519661 7.874141 5.799957 17 6 0 -2.201430 7.296645 8.061836 18 6 0 -0.888155 7.035744 7.764557 19 6 0 3.016168 4.736822 11.211173 20 6 0 0.111804 6.450759 8.664153 21 6 0 -0.089839 6.417467 10.052386 22 6 0 0.857302 5.853096 10.892012 23 6 0 2.034606 5.316323 10.349437 24 6 0 2.251954 5.351332 8.964667 25 6 0 1.295238 5.915009 8.134223 26 6 0 0.062674 9.644584 2.768712 27 6 0 1.203451 9.323688 2.033171 28 6 0 1.350290 9.800758 0.738573 29 6 0 0.393815 10.599938 0.128339 30 6 0 -0.749694 10.926432 0.851603 31 6 0 -0.894278 10.448268 2.144984 32 1 0 4.024242 11.735305 5.973469 33 1 0 0.793866 12.501159 3.462045 34 1 0 0.850298 7.942214 5.352175 35 1 0 -2.242560 8.956604 4.125284 36 1 0 -2.739558 7.104303 8.979498 37 1 0 -0.985693 6.852006 10.484580 38 1 0 0.697517 5.832677 11.965097 39 1 0 3.163971 4.935005 8.549190 40 1 0 1.454679 5.937271 7.061541 41 1 0 1.972482 8.706367 2.480779 42 1 0 0.542977 10.955985 -0.885297 43 1 0 -1.530233 11.547966 0.425601 44 1 0 -0.974823 11.057150 4.873909 45 1 0 -0.276670 10.078842 6.177619 46 1 0 -0.498254 6.482899 3.650939 47 1 0 -2.273621 6.494576 3.601251 48 1 0 -1.346440 7.412664 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414148 3.858394 5.491487 2.827689 0.000000 6 N 5.917570 5.159560 6.045874 3.047683 1.349144 7 N 7.604053 5.269151 5.338180 4.416140 2.190411 8 N 2.553796 5.229275 7.394592 2.727141 4.351255 9 N 9.344871 12.619549 13.023935 8.918961 10.073606 10 C 7.198121 5.800817 5.913668 3.990302 2.080796 11 C 6.559103 3.966574 5.036753 3.752916 1.344753 12 C 4.052495 3.005826 5.794336 2.422952 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441639 3.831594 15 C 3.744794 3.803041 5.648904 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250362 17 C 1.714952 6.302186 9.520448 4.940416 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293009 19 C 8.184144 11.505254 12.134859 7.886119 9.076848 20 C 3.979980 7.583737 9.424505 4.683722 5.987622 21 C 4.700483 8.667652 10.763173 5.996311 6.959419 22 C 6.075093 9.888156 11.540053 6.874731 7.861833 23 C 6.759627 10.151785 11.112556 6.676677 7.915319 24 C 6.290318 9.249859 9.821590 5.529571 7.076184 25 C 4.973019 7.936086 8.907329 4.400387 6.065030 26 C 5.254782 2.375997 3.627857 2.357634 2.958366 27 C 6.423554 3.626454 2.351176 2.647218 3.572767 28 C 7.602479 4.082177 1.346350 4.033658 4.571961 29 C 7.848389 3.620348 2.355913 4.946493 5.046119 30 C 6.926492 2.346925 3.614112 4.796912 4.628840 31 C 5.593850 1.355670 4.073099 3.684500 3.622587 32 H 7.992784 6.875025 6.525136 4.707905 3.122795 33 H 6.729551 3.346550 4.852757 4.245505 2.133539 34 H 4.077372 4.769267 5.746958 0.978828 3.236104 35 H 2.858916 2.265074 6.244359 3.361191 4.105573 36 H 2.451072 7.214322 10.600179 6.001776 6.792882 37 H 4.426913 8.677548 11.295242 6.500008 7.202528 38 H 6.776695 10.749512 12.580609 7.893524 8.701414 39 H 7.115673 9.692863 9.658486 5.725151 7.416437 40 H 4.911194 7.321494 7.915236 3.567410 5.592545 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887209 4.508560 2.599714 5.991349 6.008806 43 H 7.368381 2.559783 4.514116 5.766954 5.365665 44 H 4.108964 2.313024 6.127858 3.364893 2.072417 45 H 3.472619 3.844574 6.735669 2.717858 2.046437 46 H 4.221854 4.646648 5.538274 2.603946 5.144013 47 H 3.518546 4.379374 6.626893 3.933198 5.938422 48 H 4.646042 3.475287 4.927545 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428079 6.389139 0.000000 9 N 9.080890 11.158386 7.616915 0.000000 10 C 1.321595 1.358164 5.708374 9.846256 0.000000 11 C 2.203407 1.322025 5.621233 11.238222 2.086595 12 C 2.430438 3.594993 3.343563 9.958880 3.466709 13 C 3.268517 4.342279 2.936265 9.932650 4.233656 14 C 4.599198 5.839066 2.466996 10.019265 5.690943 15 C 5.704368 6.833219 3.156386 10.327390 6.707125 16 C 4.710068 6.397475 1.304278 8.879968 5.967631 17 C 5.995479 8.000924 2.305009 7.760191 7.315948 18 C 5.206134 7.320030 1.376169 6.856137 6.510277 19 C 8.151376 10.288426 6.471240 1.163345 9.003668 20 C 5.573485 7.803272 2.454857 5.389480 6.795798 21 C 6.460427 8.717480 3.724406 4.831534 7.646234 22 C 7.173268 9.427680 4.867728 3.509034 8.248498 23 C 7.104940 9.308375 5.075074 2.592286 8.078884 24 C 6.306490 8.455382 4.238823 3.509326 7.274742 25 C 5.490381 7.664106 2.858259 4.832229 6.592959 26 C 3.957623 4.230530 4.394417 11.253336 4.541643 27 C 4.286482 4.257663 5.157167 11.402655 4.592804 28 C 5.350720 4.781400 6.512092 12.711646 5.403010 29 C 6.051376 5.254572 7.186047 13.809896 6.095227 30 C 5.823464 5.228192 6.663107 13.695450 6.055967 31 C 4.846480 4.735935 5.331369 12.482959 5.329587 32 H 2.100616 2.150656 6.333948 9.546185 1.081664 33 H 3.230938 2.150396 6.103621 12.181223 3.146720 34 H 3.242445 4.990817 1.872159 8.084272 4.356837 35 H 5.084436 6.085369 3.317765 10.924914 6.119029 36 H 6.859370 8.892606 3.348997 7.722076 8.169194 37 H 6.822557 9.040787 4.065990 5.637480 8.038242 38 H 7.993607 10.234011 5.828127 3.490047 9.040011 39 H 6.579147 8.605049 4.881075 3.490968 7.419608 40 H 5.108965 7.160976 2.511433 5.648299 6.179014 41 H 4.072620 4.328643 4.902459 10.587073 4.387714 42 H 6.988558 5.960159 8.262369 14.807789 6.902723 43 H 6.628567 5.918244 7.425752 14.614153 6.840105 44 H 3.262608 3.967646 4.052722 10.891570 4.125043 45 H 2.527140 4.201039 2.745384 9.134484 3.762451 46 H 5.590976 6.852759 2.959201 9.580334 6.575516 47 H 6.617592 7.836832 3.472904 10.541610 7.684863 48 H 6.029053 6.810067 4.157569 11.271060 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732614 4.781332 3.914692 4.691864 18 C 6.619170 4.331636 4.226597 3.661970 4.345316 19 C 10.280036 8.883218 8.850711 8.889016 9.228092 20 C 7.320529 5.299244 5.225585 4.916119 5.463736 21 C 8.294820 6.323210 6.462133 6.129663 6.763793 22 C 9.165992 7.399221 7.522830 7.323896 7.872014 23 C 9.168639 7.597672 7.555119 7.514636 7.902950 24 C 8.297177 6.772476 6.532922 6.569593 6.831160 25 C 7.330983 5.582348 5.284281 5.209800 5.523557 26 C 3.187112 2.502819 1.520209 2.534755 3.001414 27 C 3.557225 3.558728 2.529371 3.631774 3.688150 28 C 4.185275 4.691547 3.804255 4.784204 4.697729 29 C 4.494305 5.048774 4.347008 5.135728 5.138229 30 C 4.200968 4.366715 3.844401 4.425720 4.666321 31 C 3.552307 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157564 6.595696 7.552469 33 H 1.080664 2.847655 3.526302 4.801460 5.821274 34 H 4.363960 2.663329 1.921356 2.472349 3.049195 35 H 4.863312 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685922 5.840157 4.953272 5.697676 37 H 8.534400 6.468454 6.753673 6.299217 7.052527 38 H 9.997442 8.253893 8.482751 8.257865 8.857811 39 H 8.553804 7.242110 6.880427 7.045116 7.164640 40 H 6.797460 5.117068 4.578748 4.582208 4.736058 41 H 3.863153 3.802519 2.722929 3.875169 3.838196 42 H 5.318324 6.093917 5.431328 6.189492 6.109574 43 H 4.864515 5.049447 4.694522 5.099555 5.379722 44 H 2.728042 1.090511 2.193497 2.811292 4.225931 45 H 3.309929 1.091117 2.181711 2.753119 4.188106 46 H 5.988112 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217407 5.715644 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495016 30 C 5.864771 8.201851 7.933824 12.641744 9.044875 31 C 4.513985 6.830118 6.574569 11.406489 7.713096 32 H 6.758220 7.926031 7.030328 8.799347 7.104461 33 H 5.676930 7.564181 7.156226 11.192522 8.008400 34 H 2.412850 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332253 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593340 2.152986 41 H 4.889233 7.110348 6.236387 9.647090 6.839883 42 H 7.644924 10.048568 9.603978 13.824589 10.567638 43 H 6.510054 8.765633 8.639021 13.542157 9.826064 44 H 3.359458 5.080240 4.953288 9.799768 6.063459 45 H 2.558977 3.872415 3.486077 8.044665 4.415513 46 H 2.756285 4.797812 4.168874 8.518044 5.050298 47 H 2.702955 4.532697 4.421029 9.433053 5.596888 48 H 3.435156 5.726857 5.396926 10.189361 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949288 7.849511 6.649635 27 C 8.627081 9.520709 9.268769 8.057581 6.989302 28 C 10.013379 10.905018 10.627660 9.395691 8.354503 29 C 10.780246 11.773020 11.622376 10.444196 9.319619 30 C 10.267453 11.363582 11.376929 10.291426 9.073735 31 C 8.911874 10.034647 10.110800 9.076652 7.824027 32 H 7.864009 8.295900 8.019418 7.269345 6.781752 33 H 9.012483 9.970215 10.029829 9.139196 8.090612 34 H 5.029980 5.920664 5.768061 4.661267 3.470925 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940041 4.261530 5.278849 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878727 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305831 6.341274 42 H 11.858816 12.839131 12.658989 11.461000 10.359975 43 H 11.003261 12.152269 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484996 7.726755 6.498033 45 H 5.334267 6.431822 6.740004 6.042428 4.861759 46 H 6.414796 7.393735 7.255767 6.089317 4.861989 47 H 6.811167 7.960489 8.092411 7.110138 5.798317 48 H 7.818128 8.910503 8.888988 7.764521 6.488353 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507776 5.412827 6.188427 6.973851 7.048280 33 H 3.029089 3.507957 3.875445 3.858533 3.417127 34 H 3.192600 3.612336 4.998950 5.878804 5.632112 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271823 8.290022 9.587001 10.019008 9.199507 37 H 8.272375 9.073471 10.446847 11.099629 10.461879 38 H 9.975328 10.539747 11.925042 12.764319 12.310586 39 H 8.075401 8.097079 9.379272 10.520265 10.510320 40 H 5.840397 6.067573 7.410625 8.422303 8.265248 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907716 4.960106 4.030722 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748976 5.679656 6.002526 5.433624 48 H 2.665100 3.207612 3.966970 4.283601 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364400 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984723 4.935560 0.000000 35 H 2.822147 7.099983 4.714196 3.478507 0.000000 36 H 7.829288 8.731059 8.488430 5.171715 5.219332 37 H 9.082419 8.324433 9.186717 5.558867 6.815401 38 H 10.966864 9.044762 10.806472 6.942926 8.936757 39 H 9.374397 7.322464 9.420357 4.961582 8.060693 40 H 7.073841 6.434574 7.515163 2.703148 5.604244 41 H 3.371245 5.057970 4.092978 3.176183 4.531400 42 H 3.392061 7.731055 4.620595 6.934213 6.071463 43 H 2.137768 7.852778 3.940813 6.552824 4.572770 44 H 2.797188 5.163290 2.684545 3.641789 2.565130 45 H 4.096347 4.613392 3.793153 2.552762 3.055523 46 H 4.260151 7.309916 6.158304 2.615797 3.063792 47 H 4.433394 8.529697 6.745954 3.862675 2.517371 48 H 3.079700 7.765090 5.621467 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243509 5.377675 42 H 11.087141 12.184153 13.834912 11.494840 9.443036 43 H 9.714822 11.114478 13.068564 11.478654 9.188324 44 H 5.966168 7.011632 8.965310 8.253361 6.074650 45 H 4.771188 5.428177 7.243885 6.627324 4.575096 46 H 5.814046 6.860939 8.424837 6.308782 3.967854 47 H 5.432717 7.011900 8.900545 7.515436 5.117071 48 H 6.732092 8.111674 9.907497 8.018157 5.634692 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956711 4.509637 0.000000 45 H 4.539713 7.164215 6.067574 1.773178 0.000000 46 H 3.523864 6.455238 6.092840 4.758839 4.400456 47 H 4.916997 6.925785 6.014493 4.911580 4.844837 48 H 3.563057 5.188497 4.586299 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718511655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174452392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000030 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2022 1021. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 367. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000227 -0.000003012 -0.000001858 2 9 -0.000000547 -0.000001565 -0.000000900 3 9 0.000002102 0.000002635 0.000001311 4 8 0.000000661 0.000000759 0.000000410 5 7 -0.000002095 0.000000495 0.000000977 6 7 -0.000002341 0.000001492 0.000001281 7 7 -0.000002671 0.000002126 0.000002041 8 7 0.000000447 -0.000000889 -0.000000708 9 7 0.000000127 0.000001949 0.000001225 10 6 -0.000002695 0.000002420 0.000001805 11 6 -0.000002367 0.000001130 0.000001106 12 6 -0.000001371 -0.000000256 0.000000048 13 6 0.000000031 -0.000000227 -0.000000063 14 6 0.000000838 -0.000001222 -0.000000991 15 6 0.000002244 -0.000001204 -0.000001198 16 6 0.000000378 -0.000001626 -0.000001053 17 6 -0.000000350 -0.000002560 -0.000001534 18 6 -0.000000014 -0.000001395 -0.000000878 19 6 0.000000067 0.000001409 0.000000861 20 6 0.000000025 -0.000000670 -0.000000504 21 6 -0.000000704 -0.000001111 -0.000000480 22 6 -0.000000777 -0.000000352 -0.000000117 23 6 0.000000193 0.000000629 0.000000396 24 6 0.000000802 0.000001091 0.000000564 25 6 0.000000790 0.000000437 0.000000097 26 6 0.000000536 0.000000158 -0.000000013 27 6 0.000001136 0.000001251 0.000000641 28 6 0.000001504 0.000001614 0.000000669 29 6 0.000001116 0.000000862 0.000000370 30 6 0.000000414 -0.000000210 -0.000000164 31 6 0.000000232 -0.000000520 -0.000000467 32 1 -0.000003029 0.000003032 0.000002496 33 1 -0.000002326 0.000000722 0.000000809 34 1 0.000000515 0.000000509 0.000000124 35 1 0.000000371 -0.000001981 -0.000001321 36 1 -0.000000737 -0.000003132 -0.000001902 37 1 -0.000001288 -0.000001921 -0.000000965 38 1 -0.000001241 -0.000000706 -0.000000209 39 1 0.000001380 0.000001932 0.000000968 40 1 0.000001343 0.000000691 0.000000228 41 1 0.000001461 0.000001849 0.000000922 42 1 0.000001375 0.000001156 0.000000480 43 1 0.000000165 -0.000000806 -0.000000538 44 1 -0.000001830 -0.000001030 -0.000000279 45 1 -0.000001705 -0.000000659 -0.000000128 46 1 0.000002724 -0.000000422 -0.000000757 47 1 0.000002743 -0.000001911 -0.000001719 48 1 0.000002597 -0.000000962 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000031 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 114 DE= -1.46D-11 DEPred=-2.16D-11 R= 6.73D-01 Trust test= 6.73D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00245 0.00290 0.00328 0.00466 0.00782 Eigenvalues --- 0.00891 0.00971 0.01513 0.01624 0.01656 Eigenvalues --- 0.01812 0.01907 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02159 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02444 Eigenvalues --- 0.02494 0.02610 0.03000 0.03433 0.04688 Eigenvalues --- 0.04850 0.04933 0.05287 0.05544 0.05589 Eigenvalues --- 0.05640 0.06090 0.06510 0.06932 0.07328 Eigenvalues --- 0.07427 0.08490 0.08579 0.09386 0.12810 Eigenvalues --- 0.15367 0.15725 0.15835 0.15930 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16048 0.16107 0.16178 0.17174 0.18556 Eigenvalues --- 0.19489 0.20738 0.21410 0.22020 0.22158 Eigenvalues --- 0.22720 0.22986 0.23468 0.23752 0.24033 Eigenvalues --- 0.24397 0.24746 0.24957 0.24982 0.25081 Eigenvalues --- 0.25247 0.25518 0.25848 0.26085 0.28039 Eigenvalues --- 0.28259 0.29657 0.29945 0.30270 0.30753 Eigenvalues --- 0.31923 0.33791 0.34400 0.34473 0.34605 Eigenvalues --- 0.34636 0.34856 0.34954 0.35015 0.35304 Eigenvalues --- 0.35366 0.35391 0.35419 0.35431 0.35457 Eigenvalues --- 0.35669 0.35925 0.36092 0.36778 0.37151 Eigenvalues --- 0.41192 0.41484 0.42297 0.42651 0.42918 Eigenvalues --- 0.43141 0.44253 0.45383 0.46404 0.46604 Eigenvalues --- 0.46884 0.47000 0.47312 0.47426 0.47814 Eigenvalues --- 0.48364 0.48697 0.49378 0.51846 0.52496 Eigenvalues --- 0.53752 0.54302 0.54867 0.56112 0.59546 Eigenvalues --- 0.64293 0.67729 1.25968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.69986869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44853629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -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 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.862133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706138 2 9 0 -2.014575 10.796684 2.824240 3 9 0 2.463395 9.476724 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083143 11.159723 5.095714 6 7 0 2.108399 10.875175 5.925215 7 7 0 2.701531 12.489221 4.454499 8 7 0 -0.529408 7.361513 6.476528 9 7 0 3.815046 4.264653 11.912758 10 6 0 3.051158 11.699286 5.502531 11 6 0 1.454764 12.114420 4.224616 12 6 0 -0.144500 10.404041 5.144507 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321926 4.372471 15 6 0 -1.376578 7.099664 3.447252 16 6 0 -1.519661 7.874146 5.799958 17 6 0 -2.201431 7.296644 8.061835 18 6 0 -0.888155 7.035745 7.764557 19 6 0 3.016171 4.736828 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089851 6.417442 10.052384 22 6 0 0.857291 5.853073 10.892010 23 6 0 2.034609 5.316328 10.349438 24 6 0 2.251969 5.351363 8.964670 25 6 0 1.295252 5.915038 8.134226 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800749 0.738565 29 6 0 0.393805 10.599931 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024241 11.735294 5.973497 33 1 0 0.793897 12.501142 3.462030 34 1 0 0.850296 7.942220 5.352174 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104300 8.979496 37 1 0 -0.985717 6.851959 10.484577 38 1 0 0.697495 5.832634 11.965093 39 1 0 3.163998 4.935058 8.549195 40 1 0 1.454704 5.937320 7.061546 41 1 0 1.972474 8.706361 2.480772 42 1 0 0.542965 10.955974 -0.885305 43 1 0 -1.530238 11.547967 0.425599 44 1 0 -0.974818 11.057159 4.873907 45 1 0 -0.276672 10.078846 6.177616 46 1 0 -0.498257 6.482903 3.650939 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346447 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241500 4.795982 0.000000 5 N 5.414150 3.858399 5.491498 2.827683 0.000000 6 N 5.917564 5.159566 6.045904 3.047686 1.349144 7 N 7.604056 5.269163 5.338193 4.416127 2.190412 8 N 2.553796 5.229276 7.394590 2.727141 4.351249 9 N 9.344872 12.619551 13.023939 8.918964 10.073598 10 C 7.198117 5.800826 5.913698 3.990299 2.080796 11 C 6.559110 3.966584 5.036753 3.752901 1.344753 12 C 4.052500 3.005825 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803043 5.648896 2.946743 5.025110 16 C 1.735309 4.200127 7.172804 2.922510 4.250360 17 C 1.714951 6.302189 9.520447 4.940417 5.874493 18 C 2.541750 6.310325 8.754660 4.026180 5.293007 19 C 8.184145 11.505256 12.134862 7.886121 9.076840 20 C 3.979980 7.583740 9.424505 4.683724 5.987618 21 C 4.700482 8.667663 10.763184 5.996322 6.959433 22 C 6.075092 9.888165 11.540063 6.874741 7.861844 23 C 6.759628 10.151787 11.112559 6.676679 7.915312 24 C 6.290320 9.249854 9.821583 5.529564 7.076159 25 C 4.973021 7.936080 8.907320 4.400377 6.065003 26 C 5.254783 2.375997 3.627857 2.357634 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602478 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926493 2.346925 3.614112 4.796912 4.628850 31 C 5.593852 1.355670 4.073099 3.684500 3.622594 32 H 7.992777 6.875035 6.525176 4.707905 3.122795 33 H 6.729563 3.346561 4.852736 4.245485 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236095 35 H 2.858917 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214325 10.600178 6.001778 6.792884 37 H 4.426912 8.677567 11.295259 6.500026 7.202558 38 H 6.776694 10.749526 12.580625 7.893538 8.701435 39 H 7.115675 9.692852 9.658471 5.725136 7.416397 40 H 4.911198 7.321481 7.915217 3.567388 5.592499 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368382 2.559783 4.514116 5.766954 5.365675 44 H 4.108974 2.313023 6.127860 3.364892 2.072418 45 H 3.472621 3.844571 6.735673 2.717857 2.046436 46 H 4.221852 4.646649 5.538265 2.603947 5.144010 47 H 3.518540 4.379378 6.626886 3.933199 5.938421 48 H 4.646038 3.475290 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080877 11.158363 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846232 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268522 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690943 15 C 5.704372 6.833216 3.156387 10.327393 6.707127 16 C 4.710062 6.397471 1.304278 8.879969 5.967624 17 C 5.995471 8.000923 2.305009 7.760192 7.315940 18 C 5.206125 7.320022 1.376169 6.856138 6.510265 19 C 8.151363 10.288403 6.471242 1.163345 9.003646 20 C 5.573474 7.803259 2.454857 5.389481 6.795782 21 C 6.460434 8.717490 3.724409 4.831534 7.646239 22 C 7.173272 9.427684 4.867731 3.509034 8.248499 23 C 7.104926 9.308355 5.075075 2.592286 8.078863 24 C 6.306457 8.455340 4.238822 3.509326 7.274698 25 C 5.490346 7.664065 2.858257 4.832229 6.592916 26 C 3.957637 4.230535 4.394417 11.253339 4.541656 27 C 4.286504 4.257669 5.157166 11.402658 4.592824 28 C 5.350745 4.781415 6.512091 12.711650 5.403037 29 C 6.051400 5.254591 7.186047 13.809899 6.095254 30 C 5.823481 5.228211 6.663107 13.695453 6.055988 31 C 4.846493 4.735948 5.331370 12.482962 5.329602 32 H 2.100616 2.150656 6.333934 9.546154 1.081663 33 H 3.230938 2.150396 6.103615 12.181210 3.146720 34 H 3.242442 4.990802 1.872159 8.084275 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859362 8.892607 3.348997 7.722078 8.169186 37 H 6.822580 9.040816 4.065995 5.637479 8.038265 38 H 7.993622 10.234028 5.828130 3.490046 9.040024 39 H 6.579100 8.604986 4.881073 3.490969 7.419547 40 H 5.108912 7.160914 2.511429 5.648299 6.178952 41 H 4.072643 4.328643 4.902458 10.587077 4.387732 42 H 6.988583 5.960181 8.262368 14.807793 6.902753 43 H 6.628583 5.918265 7.425753 14.614156 6.840127 44 H 3.262605 3.967650 4.052725 10.891572 4.125043 45 H 2.527134 4.201039 2.745383 9.134487 3.762448 46 H 5.590979 6.852752 2.959203 9.580338 6.575515 47 H 6.617592 7.836830 3.472903 10.541611 7.684863 48 H 6.029062 6.810069 4.157570 11.271065 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162609 4.732619 4.781334 3.914692 4.691861 18 C 6.619168 4.331639 4.226599 3.661971 4.345315 19 C 10.280022 8.883220 8.850713 8.889018 9.228094 20 C 7.320523 5.299247 5.225587 4.916119 5.463737 21 C 8.294834 6.323228 6.462144 6.129667 6.763791 22 C 9.166002 7.399236 7.522839 7.323899 7.872013 23 C 9.168627 7.597674 7.555122 7.514638 7.902953 24 C 8.297144 6.772464 6.532916 6.569593 6.831165 25 C 7.330950 5.582334 5.284273 5.209799 5.523562 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557221 3.558731 2.529371 3.631771 3.688146 28 C 4.185276 4.691551 3.804255 4.784201 4.697723 29 C 4.494312 5.048777 4.347008 5.135726 5.138225 30 C 4.200978 4.366717 3.844401 4.425720 4.666319 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526293 4.801458 5.821267 34 H 4.363945 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080999 5.685928 5.840159 4.953271 5.697673 37 H 8.534433 6.468484 6.753691 6.299224 7.052523 38 H 9.997464 8.253915 8.482766 8.257870 8.857808 39 H 8.553754 7.242088 6.880414 7.045113 7.164648 40 H 6.797407 5.117040 4.578730 4.582204 4.736067 41 H 3.863144 3.802522 2.722929 3.875166 3.838191 42 H 5.318333 6.093921 5.431328 6.189490 6.109569 43 H 4.864528 5.049449 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988103 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809455 9.495018 30 C 5.864771 8.201852 7.933826 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758212 7.926018 7.030312 8.799318 7.104440 33 H 5.676931 7.564191 7.156227 11.192510 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766928 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824591 10.567639 43 H 6.510055 8.765634 8.639023 13.542159 9.826066 44 H 3.359463 5.080249 4.953295 9.799771 6.063465 45 H 2.558974 3.872419 3.486080 8.044667 4.415515 46 H 2.756285 4.797810 4.168874 8.518048 5.050300 47 H 2.702954 4.532691 4.421025 9.433053 5.596885 48 H 3.435156 5.726854 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968038 8.999723 8.949291 7.849504 6.649628 27 C 8.627092 9.520719 9.268771 8.057574 6.989294 28 C 10.013390 10.905028 10.627663 9.395685 8.354495 29 C 10.780256 11.773030 11.622379 10.444190 9.319611 30 C 10.267464 11.363592 11.376931 10.291420 9.073728 31 C 8.911885 10.034657 10.110802 9.076646 7.824020 32 H 7.864008 8.295895 8.019390 7.269295 6.781704 33 H 9.012501 9.970227 10.029820 9.139166 8.090583 34 H 5.029990 5.920673 5.768063 4.661261 3.470917 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084694 41 H 8.174450 8.951748 8.568085 7.305823 6.341265 42 H 11.858827 12.839142 12.658991 11.460994 10.359967 43 H 11.003272 12.152279 12.248430 11.207976 9.956717 44 H 7.009048 8.164355 8.485000 7.726746 6.498023 45 H 5.334286 6.431838 6.740007 6.042416 4.861745 46 H 6.414794 7.393735 7.255770 6.089324 4.861996 47 H 6.811158 7.960482 8.092411 7.110145 5.798325 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412853 6.188461 6.973884 7.048305 33 H 3.029076 3.507937 3.875428 3.858525 3.417127 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272394 9.073489 10.446865 11.099647 10.461897 38 H 9.975342 10.539762 11.925058 12.764335 12.310601 39 H 8.075388 8.097064 9.379258 10.520251 10.510307 40 H 5.840379 6.067554 7.410607 8.422286 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960107 4.030723 45 H 3.453170 4.465141 5.683977 6.108592 5.413743 46 H 3.330045 3.685514 4.786138 5.491306 5.257800 47 H 4.009231 4.748972 5.679651 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984715 4.935543 0.000000 35 H 2.822148 7.099984 4.714201 3.478506 0.000000 36 H 7.829290 8.731046 8.488442 5.171717 5.219331 37 H 9.082437 8.324451 9.186754 5.558883 6.815408 38 H 10.966879 9.044770 10.806496 6.942939 8.936762 39 H 9.374385 7.322394 9.420310 4.961571 8.060690 40 H 7.073826 6.434507 7.515114 2.703126 5.604240 41 H 3.371245 5.057995 4.092954 3.176183 4.531398 42 H 3.392061 7.731092 4.620588 6.934213 6.071461 43 H 2.137768 7.852802 3.940820 6.552823 4.572770 44 H 2.797188 5.163289 2.684555 3.641789 2.565134 45 H 4.096346 4.613387 3.793157 2.552760 3.055519 46 H 4.260150 7.309916 6.158290 2.615798 3.063792 47 H 4.433395 8.529696 6.745950 3.862675 2.517371 48 H 3.079701 7.765099 5.621459 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732158 9.991807 7.243494 5.377654 42 H 11.087140 12.184171 13.834928 11.494827 9.443019 43 H 9.714824 11.114497 13.068579 11.478642 9.188310 44 H 5.966177 7.011664 8.965333 8.253342 6.074627 45 H 4.771193 5.428209 7.243908 6.627303 4.575067 46 H 5.814044 6.860935 8.424834 6.308792 3.967867 47 H 5.432709 7.011886 8.900534 7.515448 5.117088 48 H 6.732088 8.111672 9.907497 8.018163 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956713 4.509638 0.000000 45 H 4.539717 7.164218 6.067574 1.773178 0.000000 46 H 3.523856 6.455232 6.092837 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911584 4.844834 48 H 3.563053 5.188491 4.586297 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716507560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172448558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.33D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1394 610. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000211 -0.000003031 -0.000001890 2 9 -0.000000419 -0.000001612 -0.000000954 3 9 0.000002193 0.000002631 0.000001246 4 8 0.000000643 0.000000765 0.000000230 5 7 -0.000002023 0.000001002 0.000000648 6 7 -0.000002062 0.000001329 0.000001378 7 7 -0.000002987 0.000002148 0.000001762 8 7 0.000000347 -0.000000877 -0.000000607 9 7 0.000000100 0.000001966 0.000001199 10 6 -0.000002717 0.000002209 0.000002124 11 6 -0.000002458 0.000001115 0.000001192 12 6 -0.000001481 -0.000000509 -0.000000034 13 6 0.000000192 -0.000000087 -0.000000194 14 6 0.000000743 -0.000001340 -0.000000920 15 6 0.000002319 -0.000001046 -0.000001063 16 6 0.000000367 -0.000001664 -0.000001145 17 6 -0.000000386 -0.000002514 -0.000001644 18 6 0.000000078 -0.000001433 -0.000000821 19 6 0.000000145 0.000001370 0.000000898 20 6 0.000000026 -0.000000681 -0.000000400 21 6 -0.000000691 -0.000001040 -0.000000662 22 6 -0.000000527 -0.000000452 -0.000000168 23 6 -0.000000059 0.000000744 0.000000457 24 6 0.000000762 0.000001086 0.000000551 25 6 0.000000744 0.000000379 0.000000147 26 6 0.000000477 0.000000197 0.000000061 27 6 0.000001258 0.000001266 0.000000539 28 6 0.000001311 0.000001602 0.000000902 29 6 0.000001186 0.000000880 0.000000292 30 6 0.000000518 -0.000000221 -0.000000243 31 6 0.000000019 -0.000000514 -0.000000255 32 1 -0.000002957 0.000003070 0.000002497 33 1 -0.000002244 0.000000686 0.000000933 34 1 0.000000577 0.000000367 0.000000311 35 1 0.000000335 -0.000001962 -0.000001337 36 1 -0.000000662 -0.000003165 -0.000001854 37 1 -0.000001312 -0.000001873 -0.000000967 38 1 -0.000001230 -0.000000687 -0.000000231 39 1 0.000001363 0.000001910 0.000000984 40 1 0.000001317 0.000000702 0.000000187 41 1 0.000001443 0.000001854 0.000000908 42 1 0.000001355 0.000001158 0.000000507 43 1 0.000000140 -0.000000801 -0.000000543 44 1 -0.000001845 -0.000001000 -0.000000381 45 1 -0.000001708 -0.000000586 -0.000000039 46 1 0.000002707 -0.000000431 -0.000000771 47 1 0.000002713 -0.000001952 -0.000001736 48 1 0.000002600 -0.000000953 -0.000001091 ------------------------------------------------------------------- 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 0.000000200 RMS 0.000000041 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 115 DE= 2.55D-11 DEPred=-6.86D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00256 0.00301 0.00350 0.00510 0.00731 Eigenvalues --- 0.00894 0.00971 0.01515 0.01624 0.01657 Eigenvalues --- 0.01813 0.01908 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02159 0.02172 0.02184 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02243 0.02290 0.02320 0.02441 Eigenvalues --- 0.02494 0.02628 0.03000 0.03434 0.04690 Eigenvalues --- 0.04849 0.04952 0.05286 0.05539 0.05588 Eigenvalues --- 0.05640 0.06082 0.06502 0.06930 0.07081 Eigenvalues --- 0.07425 0.08490 0.08572 0.09388 0.12810 Eigenvalues --- 0.15350 0.15724 0.15842 0.15924 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16047 0.16108 0.16177 0.17165 0.18565 Eigenvalues --- 0.19466 0.20782 0.21372 0.22018 0.22184 Eigenvalues --- 0.22748 0.22985 0.23459 0.23771 0.24029 Eigenvalues --- 0.24395 0.24749 0.24956 0.24981 0.25084 Eigenvalues --- 0.25240 0.25506 0.25848 0.26079 0.28045 Eigenvalues --- 0.28260 0.29652 0.29924 0.30268 0.30743 Eigenvalues --- 0.31916 0.33791 0.34405 0.34474 0.34605 Eigenvalues --- 0.34648 0.34853 0.34940 0.35015 0.35305 Eigenvalues --- 0.35366 0.35391 0.35421 0.35432 0.35456 Eigenvalues --- 0.35669 0.35925 0.36087 0.36767 0.37166 Eigenvalues --- 0.41178 0.41491 0.42304 0.42649 0.42940 Eigenvalues --- 0.43124 0.44253 0.45383 0.46444 0.46600 Eigenvalues --- 0.46884 0.47024 0.47302 0.47434 0.47815 Eigenvalues --- 0.48358 0.48682 0.49382 0.51852 0.52511 Eigenvalues --- 0.53683 0.54316 0.54977 0.56099 0.59594 Eigenvalues --- 0.64185 0.67579 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.35081808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55858473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.092075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706139 2 9 0 -2.014574 10.796677 2.824239 3 9 0 2.463408 9.476737 0.054002 4 8 0 1.049184 8.394200 4.507038 5 7 0 1.083137 11.159727 5.095711 6 7 0 2.108404 10.875177 5.925198 7 7 0 2.701510 12.489240 4.454491 8 7 0 -0.529408 7.361507 6.476528 9 7 0 3.815042 4.264644 11.912757 10 6 0 3.051153 11.699297 5.502512 11 6 0 1.454743 12.114434 4.224618 12 6 0 -0.144501 10.404037 5.144508 13 6 0 -0.084154 9.167635 4.204677 14 6 0 -1.387673 8.321922 4.372470 15 6 0 -1.376574 7.099660 3.447252 16 6 0 -1.519660 7.874143 5.799958 17 6 0 -2.201430 7.296647 8.061837 18 6 0 -0.888155 7.035744 7.764557 19 6 0 3.016167 4.736820 11.211173 20 6 0 0.111804 6.450759 8.664154 21 6 0 -0.089841 6.417462 10.052386 22 6 0 0.857300 5.853091 10.892012 23 6 0 2.034606 5.316322 10.349437 24 6 0 2.251955 5.351334 8.964667 25 6 0 1.295239 5.915012 8.134223 26 6 0 0.062674 9.644584 2.768712 27 6 0 1.203451 9.323688 2.033171 28 6 0 1.350289 9.800757 0.738572 29 6 0 0.393814 10.599937 0.128338 30 6 0 -0.749694 10.926431 0.851602 31 6 0 -0.894278 10.448268 2.144984 32 1 0 4.024242 11.735307 5.973467 33 1 0 0.793866 12.501159 3.462043 34 1 0 0.850298 7.942215 5.352175 35 1 0 -2.242559 8.956604 4.125285 36 1 0 -2.739558 7.104305 8.979499 37 1 0 -0.985696 6.851999 10.484581 38 1 0 0.697514 5.832669 11.965097 39 1 0 3.163974 4.935010 8.549191 40 1 0 1.454682 5.937277 7.061542 41 1 0 1.972481 8.706366 2.480779 42 1 0 0.542976 10.955983 -0.885298 43 1 0 -1.530233 11.547965 0.425600 44 1 0 -0.974822 11.057151 4.873910 45 1 0 -0.276669 10.078843 6.177619 46 1 0 -0.498253 6.482900 3.650941 47 1 0 -2.273620 6.494576 3.601253 48 1 0 -1.346440 7.412664 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414147 3.858394 5.491488 2.827689 0.000000 6 N 5.917570 5.159560 6.045875 3.047683 1.349144 7 N 7.604052 5.269150 5.338181 4.416140 2.190411 8 N 2.553796 5.229275 7.394592 2.727142 4.351256 9 N 9.344871 12.619550 13.023936 8.918962 10.073609 10 C 7.198120 5.800816 5.913670 3.990303 2.080796 11 C 6.559102 3.966573 5.036754 3.752916 1.344753 12 C 4.052495 3.005826 5.794336 2.422952 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441639 3.831594 15 C 3.744794 3.803041 5.648903 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250362 17 C 1.714952 6.302186 9.520448 4.940416 5.874493 18 C 2.541750 6.310323 8.754661 4.026179 5.293011 19 C 8.184145 11.505255 12.134860 7.886120 9.076850 20 C 3.979980 7.583738 9.424505 4.683723 5.987624 21 C 4.700483 8.667654 10.763175 5.996313 6.959424 22 C 6.075093 9.888158 11.540055 6.874733 7.861838 23 C 6.759627 10.151786 11.112557 6.676678 7.915322 24 C 6.290319 9.249859 9.821590 5.529571 7.076184 25 C 4.973019 7.936085 8.907328 4.400386 6.065029 26 C 5.254782 2.375997 3.627857 2.357634 2.958366 27 C 6.423554 3.626454 2.351176 2.647218 3.572767 28 C 7.602479 4.082177 1.346350 4.033658 4.571961 29 C 7.848389 3.620348 2.355913 4.946493 5.046120 30 C 6.926492 2.346925 3.614112 4.796912 4.628840 31 C 5.593850 1.355670 4.073099 3.684500 3.622586 32 H 7.992784 6.875025 6.525137 4.707906 3.122795 33 H 6.729550 3.346549 4.852757 4.245505 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236104 35 H 2.858916 2.265074 6.244358 3.361191 4.105573 36 H 2.451072 7.214322 10.600179 6.001776 6.792883 37 H 4.426913 8.677552 11.295244 6.500011 7.202534 38 H 6.776695 10.749515 12.580612 7.893526 8.701420 39 H 7.115673 9.692862 9.658484 5.725149 7.416435 40 H 4.911195 7.321492 7.915234 3.567408 5.592542 41 H 6.561700 4.514862 2.593015 2.248477 3.694291 42 H 8.887209 4.508560 2.599714 5.991349 6.008807 43 H 7.368381 2.559783 4.514116 5.766954 5.365665 44 H 4.108962 2.313024 6.127859 3.364892 2.072417 45 H 3.472619 3.844575 6.735669 2.717857 2.046437 46 H 4.221855 4.646648 5.538273 2.603946 5.144013 47 H 3.518546 4.379375 6.626893 3.933198 5.938422 48 H 4.646042 3.475288 4.927545 3.337747 5.216157 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428080 6.389140 0.000000 9 N 9.080894 11.158390 7.616915 0.000000 10 C 1.321595 1.358164 5.708375 9.846260 0.000000 11 C 2.203407 1.322025 5.621234 11.238225 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268517 4.342279 2.936266 9.932651 4.233656 14 C 4.599199 5.839065 2.466997 10.019265 5.690943 15 C 5.704369 6.833219 3.156385 10.327389 6.707125 16 C 4.710068 6.397475 1.304278 8.879968 5.967631 17 C 5.995479 8.000924 2.305009 7.760191 7.315948 18 C 5.206136 7.320031 1.376169 6.856137 6.510278 19 C 8.151380 10.288430 6.471241 1.163345 9.003673 20 C 5.573488 7.803274 2.454857 5.389480 6.795800 21 C 6.460432 8.717486 3.724406 4.831534 7.646240 22 C 7.173274 9.427686 4.867729 3.509034 8.248505 23 C 7.104943 9.308379 5.075074 2.592286 8.078888 24 C 6.306491 8.455383 4.238823 3.509326 7.274742 25 C 5.490380 7.664105 2.858259 4.832229 6.592958 26 C 3.957623 4.230529 4.394417 11.253337 4.541644 27 C 4.286483 4.257663 5.157167 11.402656 4.592805 28 C 5.350720 4.781401 6.512092 12.711647 5.403011 29 C 6.051377 5.254572 7.186047 13.809897 6.095227 30 C 5.823464 5.228192 6.663108 13.695451 6.055967 31 C 4.846480 4.735935 5.331369 12.482960 5.329587 32 H 2.100616 2.150656 6.333950 9.546190 1.081664 33 H 3.230938 2.150396 6.103621 12.181226 3.146720 34 H 3.242446 4.990818 1.872159 8.084273 4.356838 35 H 5.084436 6.085369 3.317765 10.924914 6.119029 36 H 6.859371 8.892607 3.348997 7.722076 8.169194 37 H 6.822565 9.040794 4.065991 5.637480 8.038250 38 H 7.993614 10.234019 5.828127 3.490047 9.040019 39 H 6.579145 8.605047 4.881075 3.490968 7.419607 40 H 5.108962 7.160972 2.511432 5.648299 6.179011 41 H 4.072621 4.328644 4.902459 10.587074 4.387715 42 H 6.988559 5.960159 8.262369 14.807790 6.902724 43 H 6.628567 5.918243 7.425753 14.614154 6.840105 44 H 3.262608 3.967646 4.052722 10.891571 4.125043 45 H 2.527140 4.201039 2.745385 9.134486 3.762451 46 H 5.590976 6.852759 2.959200 9.580333 6.575516 47 H 6.617592 7.836832 3.472903 10.541608 7.684863 48 H 6.029054 6.810067 4.157569 11.271060 6.880222 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324488 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413764 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732614 4.781332 3.914692 4.691864 18 C 6.619172 4.331637 4.226597 3.661970 4.345316 19 C 10.280039 8.883220 8.850712 8.889017 9.228091 20 C 7.320531 5.299246 5.225586 4.916119 5.463736 21 C 8.294825 6.323214 6.462135 6.129664 6.763792 22 C 9.165997 7.399224 7.522832 7.323896 7.872013 23 C 9.168642 7.597674 7.555120 7.514636 7.902950 24 C 8.297177 6.772476 6.532922 6.569593 6.831160 25 C 7.330982 5.582347 5.284281 5.209800 5.523557 26 C 3.187111 2.502819 1.520209 2.534755 3.001414 27 C 3.557225 3.558729 2.529371 3.631773 3.688150 28 C 4.185275 4.691548 3.804255 4.784204 4.697728 29 C 4.494305 5.048774 4.347008 5.135728 5.138229 30 C 4.200967 4.366715 3.844401 4.425720 4.666321 31 C 3.552307 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157565 6.595696 7.552470 33 H 1.080664 2.847655 3.526302 4.801459 5.821273 34 H 4.363960 2.663328 1.921355 2.472349 3.049195 35 H 4.863311 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685922 5.840157 4.953272 5.697676 37 H 8.534407 6.468459 6.753676 6.299218 7.052526 38 H 9.997449 8.253897 8.482754 8.257866 8.857809 39 H 8.553802 7.242108 6.880425 7.045115 7.164640 40 H 6.797456 5.117065 4.578746 4.582207 4.736058 41 H 3.863154 3.802520 2.722929 3.875168 3.838196 42 H 5.318324 6.093918 5.431328 6.189492 6.109573 43 H 4.864514 5.049447 4.694522 5.099555 5.379722 44 H 2.728042 1.090511 2.193497 2.811292 4.225931 45 H 3.309929 1.091117 2.181710 2.753119 4.188106 46 H 5.988111 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217407 5.715645 10.202178 6.705160 27 C 4.868799 7.214355 6.516003 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809454 9.495017 30 C 5.864771 8.201851 7.933824 12.641745 9.044876 31 C 4.513985 6.830118 6.574570 11.406490 7.713096 32 H 6.758221 7.926032 7.030330 8.799352 7.104464 33 H 5.676930 7.564181 7.156227 11.192524 8.008402 34 H 2.412850 4.131836 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766930 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647090 6.839883 42 H 7.644924 10.048568 9.603979 13.824590 10.567638 43 H 6.510054 8.765633 8.639021 13.542158 9.826065 44 H 3.359457 5.080239 4.953288 9.799770 6.063460 45 H 2.558976 3.872415 3.486078 8.044666 4.415514 46 H 2.756285 4.797812 4.168873 8.518043 5.050298 47 H 2.702955 4.532697 4.421027 9.433051 5.596886 48 H 3.435156 5.726856 5.396925 10.189360 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999715 8.949289 7.849510 6.649635 27 C 8.627083 9.520711 9.268770 8.057580 6.989302 28 C 10.013381 10.905020 10.627661 9.395691 8.354502 29 C 10.780248 11.773022 11.622377 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911876 10.034649 10.110801 9.076652 7.824026 32 H 7.864015 8.295907 8.019423 7.269346 6.781752 33 H 9.012487 9.970219 10.029832 9.139196 8.090611 34 H 5.029982 5.920666 5.768062 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524511 6.151333 36 H 2.940041 4.261529 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174441 8.951740 8.568083 7.305830 6.341273 42 H 11.858818 12.839133 12.658990 11.461000 10.359974 43 H 11.003263 12.152271 12.248428 11.207981 9.956723 44 H 7.009031 8.164341 8.484997 7.726755 6.498032 45 H 5.334270 6.431825 6.740006 6.042427 4.861758 46 H 6.414795 7.393734 7.255766 6.089317 4.861989 47 H 6.811165 7.960486 8.092410 7.110137 5.798316 48 H 7.818127 8.910502 8.888987 7.764520 6.488353 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507777 5.412828 6.188428 6.973851 7.048280 33 H 3.029088 3.507957 3.875445 3.858533 3.417126 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009089 5.062271 4.101934 36 H 7.271823 8.290022 9.587001 10.019008 9.199507 37 H 8.272378 9.073474 10.446850 11.099632 10.461882 38 H 9.975330 10.539750 11.925045 12.764322 12.310588 39 H 8.075400 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330047 3.685519 4.786144 5.491312 5.257803 47 H 4.009232 4.748976 5.679656 6.002526 5.433624 48 H 2.665100 3.207612 3.966969 4.283601 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364400 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984724 4.935560 0.000000 35 H 2.822147 7.099983 4.714195 3.478507 0.000000 36 H 7.829288 8.731060 8.488430 5.171715 5.219332 37 H 9.082422 8.324441 9.186723 5.558870 6.815403 38 H 10.966867 9.044771 10.806478 6.942929 8.936759 39 H 9.374395 7.322462 9.420355 4.961581 8.060693 40 H 7.073839 6.434571 7.515160 2.703145 5.604243 41 H 3.371245 5.057972 4.092978 3.176183 4.531400 42 H 3.392061 7.731056 4.620595 6.934213 6.071463 43 H 2.137768 7.852777 3.940812 6.552824 4.572770 44 H 2.797188 5.163290 2.684546 3.641789 2.565130 45 H 4.096347 4.613392 3.793153 2.552761 3.055523 46 H 4.260151 7.309916 6.158304 2.615796 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765090 5.621466 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732144 9.991794 7.243507 5.377673 42 H 11.087140 12.184156 13.834915 11.494839 9.443034 43 H 9.714822 11.114482 13.068567 11.478653 9.188322 44 H 5.966167 7.011637 8.965314 8.253359 6.074647 45 H 4.771188 5.428183 7.243889 6.627322 4.575092 46 H 5.814046 6.860938 8.424835 6.308781 3.967854 47 H 5.432716 7.011897 8.900542 7.515435 5.117072 48 H 6.732091 8.111673 9.907496 8.018156 5.634692 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956712 4.509638 0.000000 45 H 4.539713 7.164216 6.067574 1.773178 0.000000 46 H 3.523863 6.455238 6.092839 4.758839 4.400456 47 H 4.916996 6.925785 6.014494 4.911580 4.844837 48 H 3.563057 5.188496 4.586299 4.420280 4.745595 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717662539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173603308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2498 512. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000003011 -0.000001881 2 9 -0.000000513 -0.000001574 -0.000000913 3 9 0.000002106 0.000002635 0.000001306 4 8 0.000000648 0.000000746 0.000000419 5 7 -0.000002064 0.000000625 0.000000835 6 7 -0.000002303 0.000001520 0.000001351 7 7 -0.000002806 0.000002222 0.000001913 8 7 0.000000437 -0.000000870 -0.000000702 9 7 0.000000165 0.000001929 0.000001262 10 6 -0.000002693 0.000002246 0.000001908 11 6 -0.000002334 0.000001099 0.000001153 12 6 -0.000001400 -0.000000313 0.000000034 13 6 0.000000056 -0.000000185 -0.000000114 14 6 0.000000788 -0.000001248 -0.000000975 15 6 0.000002275 -0.000001179 -0.000001175 16 6 0.000000384 -0.000001638 -0.000001083 17 6 -0.000000356 -0.000002561 -0.000001539 18 6 -0.000000002 -0.000001392 -0.000000885 19 6 -0.000000110 0.000001510 0.000000690 20 6 0.000000021 -0.000000674 -0.000000498 21 6 -0.000000678 -0.000001110 -0.000000459 22 6 -0.000000616 -0.000000429 -0.000000165 23 6 0.000000198 0.000000624 0.000000463 24 6 0.000000788 0.000001084 0.000000690 25 6 0.000000818 0.000000403 0.000000121 26 6 0.000000521 0.000000171 0.000000006 27 6 0.000001144 0.000001259 0.000000628 28 6 0.000001495 0.000001600 0.000000699 29 6 0.000001119 0.000000866 0.000000361 30 6 0.000000426 -0.000000204 -0.000000190 31 6 0.000000192 -0.000000530 -0.000000403 32 1 -0.000003004 0.000003052 0.000002495 33 1 -0.000002291 0.000000701 0.000000850 34 1 0.000000549 0.000000480 0.000000152 35 1 0.000000366 -0.000001984 -0.000001320 36 1 -0.000000728 -0.000003142 -0.000001886 37 1 -0.000001314 -0.000001911 -0.000000971 38 1 -0.000001257 -0.000000702 -0.000000243 39 1 0.000001357 0.000001951 0.000000964 40 1 0.000001335 0.000000710 0.000000204 41 1 0.000001461 0.000001848 0.000000915 42 1 0.000001372 0.000001156 0.000000483 43 1 0.000000164 -0.000000804 -0.000000541 44 1 -0.000001832 -0.000001023 -0.000000289 45 1 -0.000001703 -0.000000654 -0.000000112 46 1 0.000002713 -0.000000424 -0.000000763 47 1 0.000002732 -0.000001917 -0.000001720 48 1 0.000002596 -0.000000955 -0.000001076 ------------------------------------------------------------------- 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 0.000000238 RMS 0.000000030 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 116 DE= 1.36D-12 DEPred=-7.09D-12 R=-1.92D-01 Trust test=-1.92D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.84273299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00001 -0.00001 -1.55481 D15 2.58893 -0.00000 0.00000 -0.00001 -0.00001 2.58891 D16 0.54002 -0.00000 0.00000 -0.00001 -0.00001 0.54000 D17 1.47929 -0.00000 0.00000 -0.00001 -0.00001 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00001 -0.00001 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00001 -0.00001 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 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 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.685216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706138 2 9 0 -2.014574 10.796684 2.824241 3 9 0 2.463395 9.476723 0.053991 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083143 11.159724 5.095713 6 7 0 2.108400 10.875177 5.925214 7 7 0 2.701530 12.489222 4.454497 8 7 0 -0.529408 7.361513 6.476529 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051159 11.699287 5.502530 11 6 0 1.454763 12.114421 4.224615 12 6 0 -0.144499 10.404041 5.144507 13 6 0 -0.084155 9.167639 4.204676 14 6 0 -1.387674 8.321926 4.372471 15 6 0 -1.376578 7.099664 3.447252 16 6 0 -1.519660 7.874147 5.799959 17 6 0 -2.201431 7.296644 8.061835 18 6 0 -0.888155 7.035746 7.764557 19 6 0 3.016170 4.736827 11.211174 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089852 6.417441 10.052384 22 6 0 0.857290 5.853071 10.892010 23 6 0 2.034609 5.316327 10.349438 24 6 0 2.251970 5.351363 8.964670 25 6 0 1.295253 5.915039 8.134226 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203444 9.323683 2.033165 28 6 0 1.350280 9.800749 0.738565 29 6 0 0.393805 10.599931 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024242 11.735296 5.973494 33 1 0 0.793896 12.501142 3.462030 34 1 0 0.850296 7.942220 5.352174 35 1 0 -2.242560 8.956610 4.125287 36 1 0 -2.739561 7.104299 8.979496 37 1 0 -0.985718 6.851956 10.484577 38 1 0 0.697494 5.832630 11.965093 39 1 0 3.163998 4.935059 8.549196 40 1 0 1.454706 5.937322 7.061547 41 1 0 1.972474 8.706360 2.480772 42 1 0 0.542965 10.955974 -0.885305 43 1 0 -1.530238 11.547967 0.425599 44 1 0 -0.974817 11.057159 4.873907 45 1 0 -0.276670 10.078847 6.177616 46 1 0 -0.498258 6.482903 3.650939 47 1 0 -2.273625 6.494581 3.601256 48 1 0 -1.346447 7.412668 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241500 4.795983 0.000000 5 N 5.414151 3.858398 5.491498 2.827683 0.000000 6 N 5.917566 5.159565 6.045903 3.047687 1.349144 7 N 7.604057 5.269161 5.338193 4.416128 2.190411 8 N 2.553796 5.229276 7.394591 2.727142 4.351249 9 N 9.344871 12.619551 13.023939 8.918964 10.073599 10 C 7.198118 5.800825 5.913698 3.990299 2.080796 11 C 6.559111 3.966583 5.036753 3.752901 1.344753 12 C 4.052501 3.005825 5.794340 2.422951 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803043 5.648896 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250360 17 C 1.714951 6.302190 9.520447 4.940418 5.874495 18 C 2.541750 6.310326 8.754661 4.026181 5.293008 19 C 8.184145 11.505256 12.134863 7.886121 9.076841 20 C 3.979980 7.583740 9.424506 4.683724 5.987619 21 C 4.700482 8.667663 10.763184 5.996322 6.959436 22 C 6.075093 9.888166 11.540064 6.874742 7.861846 23 C 6.759628 10.151788 11.112559 6.676680 7.915314 24 C 6.290320 9.249854 9.821583 5.529564 7.076159 25 C 4.973021 7.936080 8.907320 4.400377 6.065003 26 C 5.254783 2.375997 3.627857 2.357634 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602478 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926493 2.346925 3.614112 4.796912 4.628849 31 C 5.593852 1.355670 4.073099 3.684500 3.622593 32 H 7.992779 6.875034 6.525175 4.707905 3.122795 33 H 6.729563 3.346559 4.852738 4.245486 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236096 35 H 2.858916 2.265077 6.244356 3.361191 4.105574 36 H 2.451071 7.214325 10.600179 6.001778 6.792886 37 H 4.426912 8.677568 11.295260 6.500027 7.202562 38 H 6.776694 10.749526 12.580626 7.893539 8.701438 39 H 7.115675 9.692851 9.658470 5.725136 7.416397 40 H 4.911198 7.321480 7.915217 3.567387 5.592499 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368382 2.559783 4.514116 5.766954 5.365674 44 H 4.108974 2.313023 6.127860 3.364892 2.072418 45 H 3.472622 3.844571 6.735673 2.717857 2.046436 46 H 4.221851 4.646650 5.538265 2.603948 5.144011 47 H 3.518539 4.379378 6.626886 3.933199 5.938421 48 H 4.646038 3.475290 4.927538 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428070 6.389129 0.000000 9 N 9.080879 11.158366 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846235 0.000000 11 C 2.203407 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268522 4.342277 2.936266 9.932653 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327393 6.707127 16 C 4.710062 6.397471 1.304278 8.879969 5.967625 17 C 5.995472 8.000924 2.305009 7.760191 7.315942 18 C 5.206127 7.320023 1.376169 6.856137 6.510267 19 C 8.151365 10.288406 6.471241 1.163345 9.003649 20 C 5.573476 7.803261 2.454857 5.389480 6.795784 21 C 6.460438 8.717493 3.724409 4.831533 7.646243 22 C 7.173276 9.427688 4.867731 3.509034 8.248503 23 C 7.104929 9.308358 5.075075 2.592286 8.078866 24 C 6.306459 8.455341 4.238822 3.509326 7.274700 25 C 5.490347 7.664066 2.858257 4.832229 6.592917 26 C 3.957637 4.230535 4.394417 11.253339 4.541656 27 C 4.286504 4.257669 5.157166 11.402658 4.592824 28 C 5.350745 4.781414 6.512091 12.711650 5.403036 29 C 6.051399 5.254590 7.186047 13.809900 6.095253 30 C 5.823481 5.228210 6.663108 13.695453 6.055987 31 C 4.846492 4.735947 5.331370 12.482962 5.329602 32 H 2.100616 2.150657 6.333936 9.546158 1.081664 33 H 3.230938 2.150396 6.103615 12.181212 3.146719 34 H 3.242443 4.990803 1.872159 8.084276 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859365 8.892608 3.348997 7.722078 8.169189 37 H 6.822584 9.040820 4.065995 5.637479 8.038270 38 H 7.993626 10.234032 5.828130 3.490046 9.040029 39 H 6.579100 8.604987 4.881073 3.490969 7.419547 40 H 5.108912 7.160913 2.511429 5.648299 6.178951 41 H 4.072643 4.328644 4.902458 10.587077 4.387732 42 H 6.988583 5.960180 8.262369 14.807793 6.902752 43 H 6.628582 5.918264 7.425753 14.614156 6.840125 44 H 3.262605 3.967649 4.052725 10.891572 4.125043 45 H 2.527134 4.201039 2.745382 9.134487 3.762448 46 H 5.590979 6.852752 2.959203 9.580338 6.575515 47 H 6.617593 7.836830 3.472904 10.541611 7.684863 48 H 6.029062 6.810069 4.157570 11.271064 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732620 4.781334 3.914692 4.691861 18 C 6.619169 4.331640 4.226599 3.661971 4.345315 19 C 10.280024 8.883220 8.850714 8.889018 9.228094 20 C 7.320524 5.299248 5.225588 4.916120 5.463736 21 C 8.294837 6.323230 6.462145 6.129667 6.763790 22 C 9.166004 7.399237 7.522840 7.323899 7.872012 23 C 9.168629 7.597674 7.555122 7.514638 7.902952 24 C 8.297145 6.772464 6.532916 6.569593 6.831165 25 C 7.330951 5.582334 5.284273 5.209799 5.523562 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185276 4.691551 3.804255 4.784201 4.697723 29 C 4.494312 5.048777 4.347008 5.135726 5.138225 30 C 4.200977 4.366717 3.844401 4.425720 4.666320 31 C 3.552313 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595696 7.552472 33 H 1.080664 2.847656 3.526293 4.801458 5.821266 34 H 4.363946 2.663326 1.921355 2.472348 3.049196 35 H 4.863315 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685929 5.840160 4.953271 5.697672 37 H 8.534437 6.468486 6.753693 6.299224 7.052522 38 H 9.997467 8.253917 8.482767 8.257870 8.857807 39 H 8.553754 7.242087 6.880413 7.045113 7.164648 40 H 6.797407 5.117039 4.578729 4.582204 4.736068 41 H 3.863145 3.802523 2.722930 3.875165 3.838191 42 H 5.318332 6.093921 5.431328 6.189490 6.109569 43 H 4.864527 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988103 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758213 7.926021 7.030314 8.799321 7.104443 33 H 5.676930 7.564192 7.156228 11.192512 8.008398 34 H 2.412849 4.131837 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766928 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510055 8.765635 8.639023 13.542159 9.826067 44 H 3.359463 5.080250 4.953295 9.799771 6.063465 45 H 2.558974 3.872420 3.486081 8.044667 4.415516 46 H 2.756285 4.797809 4.168873 8.518047 5.050299 47 H 2.702954 4.532690 4.421025 9.433053 5.596885 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999723 8.949291 7.849505 6.649628 27 C 8.627093 9.520720 9.268772 8.057574 6.989294 28 C 10.013390 10.905029 10.627664 9.395685 8.354495 29 C 10.780257 11.773031 11.622379 10.444190 9.319611 30 C 10.267465 11.363593 11.376932 10.291420 9.073728 31 C 8.911885 10.034658 10.110803 9.076646 7.824020 32 H 7.864013 8.295900 8.019394 7.269297 6.781706 33 H 9.012503 9.970229 10.029822 9.139167 8.090583 34 H 5.029991 5.920674 5.768064 4.661261 3.470917 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174451 8.951749 8.568085 7.305823 6.341265 42 H 11.858828 12.839142 12.658992 11.460994 10.359967 43 H 11.003272 12.152279 12.248430 11.207976 9.956717 44 H 7.009049 8.164356 8.485000 7.726746 6.498022 45 H 5.334287 6.431839 6.740007 6.042416 4.861744 46 H 6.414793 7.393734 7.255770 6.089324 4.861996 47 H 6.811158 7.960481 8.092411 7.110145 5.798325 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188460 6.973883 7.048304 33 H 3.029076 3.507938 3.875429 3.858525 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101934 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073490 10.446867 11.099649 10.461898 38 H 9.975343 10.539764 11.925059 12.764336 12.310601 39 H 8.075388 8.097064 9.379257 10.520251 10.510307 40 H 5.840379 6.067553 7.410606 8.422286 8.265232 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907719 4.960107 4.030723 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330045 3.685514 4.786138 5.491307 5.257801 47 H 4.009231 4.748972 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984716 4.935544 0.000000 35 H 2.822148 7.099984 4.714200 3.478506 0.000000 36 H 7.829290 8.731049 8.488443 5.171717 5.219331 37 H 9.082438 8.324456 9.186757 5.558884 6.815409 38 H 10.966880 9.044775 10.806499 6.942940 8.936762 39 H 9.374384 7.322395 9.420310 4.961570 8.060689 40 H 7.073826 6.434507 7.515114 2.703125 5.604240 41 H 3.371245 5.057995 4.092955 3.176183 4.531398 42 H 3.392061 7.731091 4.620588 6.934213 6.071461 43 H 2.137768 7.852801 3.940819 6.552823 4.572770 44 H 2.797188 5.163289 2.684555 3.641788 2.565133 45 H 4.096346 4.613387 3.793157 2.552760 3.055519 46 H 4.260151 7.309917 6.158291 2.615798 3.063792 47 H 4.433395 8.529697 6.745950 3.862675 2.517371 48 H 3.079701 7.765099 5.621459 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732159 9.991808 7.243494 5.377653 42 H 11.087141 12.184172 13.834929 11.494826 9.443019 43 H 9.714824 11.114498 13.068580 11.478642 9.188310 44 H 5.966178 7.011666 8.965335 8.253341 6.074626 45 H 4.771194 5.428212 7.243910 6.627302 4.575066 46 H 5.814043 6.860934 8.424833 6.308792 3.967867 47 H 5.432709 7.011885 8.900533 7.515448 5.117089 48 H 6.732087 8.111672 9.907496 8.018163 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956713 4.509638 0.000000 45 H 4.539717 7.164218 6.067574 1.773178 0.000000 46 H 3.523857 6.455232 6.092838 4.758841 4.400455 47 H 4.916991 6.925780 6.014493 4.911584 4.844834 48 H 3.563053 5.188491 4.586298 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716199450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172140469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000017 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1278 220. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000202 -0.000003039 -0.000001865 2 9 -0.000000457 -0.000001607 -0.000000939 3 9 0.000002172 0.000002637 0.000001261 4 8 0.000000642 0.000000762 0.000000247 5 7 -0.000002168 0.000000806 0.000000757 6 7 -0.000002056 0.000001329 0.000001262 7 7 -0.000002798 0.000002051 0.000001830 8 7 0.000000387 -0.000000889 -0.000000639 9 7 0.000000069 0.000001976 0.000001173 10 6 -0.000002743 0.000002387 0.000002089 11 6 -0.000002415 0.000001160 0.000001242 12 6 -0.000001455 -0.000000458 -0.000000012 13 6 0.000000206 -0.000000089 -0.000000156 14 6 0.000000755 -0.000001309 -0.000000937 15 6 0.000002303 -0.000001066 -0.000001072 16 6 0.000000329 -0.000001687 -0.000001131 17 6 -0.000000417 -0.000002517 -0.000001624 18 6 0.000000044 -0.000001415 -0.000000835 19 6 0.000000285 0.000001303 0.000001020 20 6 0.000000030 -0.000000683 -0.000000382 21 6 -0.000000741 -0.000001023 -0.000000667 22 6 -0.000000654 -0.000000399 -0.000000130 23 6 -0.000000028 0.000000723 0.000000442 24 6 0.000000778 0.000001091 0.000000444 25 6 0.000000734 0.000000398 0.000000099 26 6 0.000000482 0.000000199 0.000000060 27 6 0.000001249 0.000001260 0.000000544 28 6 0.000001352 0.000001597 0.000000861 29 6 0.000001159 0.000000882 0.000000312 30 6 0.000000513 -0.000000224 -0.000000234 31 6 0.000000064 -0.000000504 -0.000000310 32 1 -0.000003003 0.000003059 0.000002477 33 1 -0.000002304 0.000000711 0.000000863 34 1 0.000000595 0.000000376 0.000000291 35 1 0.000000332 -0.000001964 -0.000001340 36 1 -0.000000654 -0.000003157 -0.000001871 37 1 -0.000001286 -0.000001880 -0.000000976 38 1 -0.000001226 -0.000000690 -0.000000198 39 1 0.000001383 0.000001900 0.000000984 40 1 0.000001315 0.000000702 0.000000202 41 1 0.000001446 0.000001852 0.000000917 42 1 0.000001360 0.000001157 0.000000503 43 1 0.000000143 -0.000000804 -0.000000538 44 1 -0.000001845 -0.000001003 -0.000000373 45 1 -0.000001708 -0.000000583 -0.000000059 46 1 0.000002712 -0.000000429 -0.000000769 47 1 0.000002718 -0.000001947 -0.000001734 48 1 0.000002600 -0.000000951 -0.000001090 ------------------------------------------------------------------- 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 0.000000177 RMS 0.000000035 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= 3.59D-11 DEPred=-6.69D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.12516637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.403085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706140 2 9 0 -2.014574 10.796676 2.824239 3 9 0 2.463411 9.476737 0.054004 4 8 0 1.049184 8.394200 4.507039 5 7 0 1.083136 11.159728 5.095710 6 7 0 2.108406 10.875178 5.925193 7 7 0 2.701507 12.489244 4.454486 8 7 0 -0.529409 7.361507 6.476529 9 7 0 3.815041 4.264641 11.912756 10 6 0 3.051154 11.699300 5.502506 11 6 0 1.454739 12.114437 4.224617 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084154 9.167635 4.204678 14 6 0 -1.387672 8.321922 4.372471 15 6 0 -1.376574 7.099660 3.447252 16 6 0 -1.519661 7.874143 5.799959 17 6 0 -2.201430 7.296648 8.061837 18 6 0 -0.888155 7.035744 7.764558 19 6 0 3.016167 4.736818 11.211173 20 6 0 0.111803 6.450759 8.664154 21 6 0 -0.089842 6.417460 10.052387 22 6 0 0.857299 5.853089 10.892013 23 6 0 2.034605 5.316320 10.349438 24 6 0 2.251955 5.351334 8.964667 25 6 0 1.295239 5.915012 8.134224 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203452 9.323687 2.033172 28 6 0 1.350291 9.800756 0.738573 29 6 0 0.393816 10.599936 0.128339 30 6 0 -0.749692 10.926431 0.851602 31 6 0 -0.894277 10.448268 2.144984 32 1 0 4.024243 11.735310 5.973458 33 1 0 0.793859 12.501163 3.462045 34 1 0 0.850298 7.942214 5.352176 35 1 0 -2.242559 8.956605 4.125285 36 1 0 -2.739558 7.104306 8.979501 37 1 0 -0.985697 6.851996 10.484581 38 1 0 0.697512 5.832666 11.965097 39 1 0 3.163974 4.935011 8.549191 40 1 0 1.454683 5.937278 7.061543 41 1 0 1.972483 8.706366 2.480781 42 1 0 0.542978 10.955982 -0.885297 43 1 0 -1.530231 11.547965 0.425601 44 1 0 -0.974823 11.057150 4.873910 45 1 0 -0.276667 10.078844 6.177619 46 1 0 -0.498253 6.482900 3.650941 47 1 0 -2.273620 6.494576 3.601254 48 1 0 -1.346441 7.412664 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414148 3.858392 5.491486 2.827690 0.000000 6 N 5.917573 5.159558 6.045869 3.047682 1.349144 7 N 7.604053 5.269147 5.338177 4.416142 2.190412 8 N 2.553796 5.229275 7.394592 2.727142 4.351258 9 N 9.344871 12.619550 13.023934 8.918962 10.073612 10 C 7.198123 5.800813 5.913662 3.990303 2.080797 11 C 6.559102 3.966570 5.036754 3.752919 1.344753 12 C 4.052495 3.005826 5.794336 2.422952 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441640 3.831594 15 C 3.744794 3.803040 5.648904 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026180 5.293013 19 C 8.184145 11.505255 12.134859 7.886119 9.076854 20 C 3.979980 7.583738 9.424505 4.683723 5.987627 21 C 4.700483 8.667655 10.763175 5.996313 6.959427 22 C 6.075093 9.888159 11.540054 6.874734 7.861842 23 C 6.759627 10.151786 11.112556 6.676678 7.915325 24 C 6.290319 9.249858 9.821588 5.529570 7.076187 25 C 4.973019 7.936085 8.907326 4.400385 6.065031 26 C 5.254782 2.375997 3.627857 2.357634 2.958365 27 C 6.423554 3.626454 2.351176 2.647217 3.572766 28 C 7.602479 4.082177 1.346351 4.033658 4.571959 29 C 7.848389 3.620348 2.355913 4.946492 5.046117 30 C 6.926492 2.346925 3.614112 4.796912 4.628837 31 C 5.593850 1.355670 4.073099 3.684500 3.622585 32 H 7.992788 6.875022 6.525127 4.707906 3.122795 33 H 6.729548 3.346546 4.852762 4.245509 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236106 35 H 2.858917 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214322 10.600179 6.001776 6.792884 37 H 4.426913 8.677553 11.295245 6.500012 7.202539 38 H 6.776695 10.749516 12.580612 7.893527 8.701424 39 H 7.115673 9.692861 9.658482 5.725148 7.416436 40 H 4.911195 7.321491 7.915232 3.567406 5.592542 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887210 4.508559 2.599714 5.991349 6.008804 43 H 7.368381 2.559783 4.514116 5.766954 5.365663 44 H 4.108961 2.313024 6.127859 3.364893 2.072417 45 H 3.472620 3.844575 6.735668 2.717857 2.046437 46 H 4.221855 4.646647 5.538273 2.603946 5.144013 47 H 3.518546 4.379374 6.626894 3.933198 5.938422 48 H 4.646042 3.475287 4.927546 3.337748 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428084 6.389143 0.000000 9 N 9.080898 11.158398 7.616915 0.000000 10 C 1.321595 1.358164 5.708379 9.846267 0.000000 11 C 2.203407 1.322025 5.621236 11.238230 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268516 4.342279 2.936266 9.932650 4.233655 14 C 4.599199 5.839065 2.466996 10.019264 5.690943 15 C 5.704368 6.833218 3.156385 10.327389 6.707125 16 C 4.710071 6.397477 1.304278 8.879968 5.967633 17 C 5.995483 8.000927 2.305009 7.760191 7.315952 18 C 5.206140 7.320035 1.376169 6.856137 6.510283 19 C 8.151385 10.288436 6.471241 1.163345 9.003680 20 C 5.573493 7.803279 2.454857 5.389480 6.795806 21 C 6.460439 8.717492 3.724407 4.831534 7.646247 22 C 7.173280 9.427693 4.867729 3.509034 8.248513 23 C 7.104948 9.308385 5.075075 2.592286 8.078895 24 C 6.306494 8.455388 4.238822 3.509326 7.274748 25 C 5.490383 7.664110 2.858258 4.832229 6.592963 26 C 3.957620 4.230527 4.394417 11.253336 4.541640 27 C 4.286478 4.257661 5.157167 11.402654 4.592800 28 C 5.350714 4.781397 6.512092 12.711646 5.403004 29 C 6.051371 5.254566 7.186047 13.809896 6.095220 30 C 5.823459 5.228186 6.663108 13.695450 6.055961 31 C 4.846477 4.735931 5.331369 12.482960 5.329583 32 H 2.100616 2.150656 6.333955 9.546199 1.081664 33 H 3.230938 2.150396 6.103623 12.181230 3.146720 34 H 3.242447 4.990821 1.872160 8.084272 4.356840 35 H 5.084436 6.085367 3.317765 10.924914 6.119028 36 H 6.859375 8.892609 3.348997 7.722077 8.169198 37 H 6.822572 9.040801 4.065991 5.637480 8.038258 38 H 7.993622 10.234026 5.828128 3.490047 9.040028 39 H 6.579147 8.605052 4.881075 3.490968 7.419611 40 H 5.108963 7.160975 2.511431 5.648299 6.179013 41 H 4.072616 4.328643 4.902459 10.587072 4.387711 42 H 6.988553 5.960153 8.262369 14.807789 6.902716 43 H 6.628563 5.918237 7.425753 14.614154 6.840099 44 H 3.262608 3.967645 4.052722 10.891572 4.125043 45 H 2.527142 4.201040 2.745386 9.134486 3.762453 46 H 5.590975 6.852760 2.959200 9.580333 6.575516 47 H 6.617592 7.836832 3.472902 10.541608 7.684863 48 H 6.029053 6.810067 4.157568 11.271059 6.880221 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732614 4.781332 3.914692 4.691864 18 C 6.619174 4.331637 4.226597 3.661970 4.345316 19 C 10.280043 8.883220 8.850712 8.889016 9.228091 20 C 7.320534 5.299246 5.225586 4.916119 5.463735 21 C 8.294829 6.323215 6.462135 6.129664 6.763792 22 C 9.166002 7.399226 7.522832 7.323896 7.872013 23 C 9.168646 7.597674 7.555120 7.514636 7.902949 24 C 8.297180 6.772475 6.532921 6.569593 6.831159 25 C 7.330985 5.582347 5.284280 5.209800 5.523557 26 C 3.187111 2.502818 1.520209 2.534755 3.001414 27 C 3.557226 3.558728 2.529371 3.631774 3.688151 28 C 4.185275 4.691547 3.804255 4.784204 4.697729 29 C 4.494303 5.048774 4.347008 5.135728 5.138229 30 C 4.200964 4.366715 3.844401 4.425721 4.666321 31 C 3.552304 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157564 6.595696 7.552469 33 H 1.080664 2.847655 3.526304 4.801459 5.821274 34 H 4.363964 2.663329 1.921356 2.472350 3.049195 35 H 4.863310 2.745128 2.170150 1.093048 2.158217 36 H 8.080994 5.685922 5.840157 4.953272 5.697676 37 H 8.534411 6.468461 6.753677 6.299219 7.052526 38 H 9.997454 8.253899 8.482755 8.257866 8.857809 39 H 8.553806 7.242107 6.880424 7.045115 7.164640 40 H 6.797458 5.117064 4.578744 4.582206 4.736058 41 H 3.863156 3.802519 2.722929 3.875169 3.838196 42 H 5.318321 6.093917 5.431328 6.189492 6.109574 43 H 4.864510 5.049447 4.694522 5.099555 5.379722 44 H 2.728041 1.090511 2.193497 2.811291 4.225929 45 H 3.309928 1.091117 2.181710 2.753119 4.188106 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217407 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516003 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524011 12.809453 9.495017 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758224 7.926037 7.030336 8.799362 7.104471 33 H 5.676930 7.564181 7.156228 11.192528 8.008404 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765633 8.639022 13.542157 9.826065 44 H 3.359457 5.080238 4.953288 9.799770 6.063460 45 H 2.558978 3.872416 3.486079 8.044667 4.415515 46 H 2.756285 4.797812 4.168873 8.518043 5.050298 47 H 2.702954 4.532697 4.421027 9.433050 5.596886 48 H 3.435156 5.726856 5.396925 10.189360 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968030 8.999715 8.949289 7.849510 6.649634 27 C 8.627083 9.520711 9.268769 8.057579 6.989301 28 C 10.013381 10.905020 10.627661 9.395690 8.354501 29 C 10.780248 11.773022 11.622377 10.444195 9.319617 30 C 10.267456 11.363585 11.376930 10.291424 9.073733 31 C 8.911876 10.034650 10.110801 9.076651 7.824026 32 H 7.864025 8.295917 8.019432 7.269353 6.781758 33 H 9.012490 9.970223 10.029835 9.139199 8.090613 34 H 5.029982 5.920666 5.768061 4.661266 3.470924 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261529 5.278850 5.290401 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174441 8.951740 8.568082 7.305829 6.341272 42 H 11.858818 12.839133 12.658989 11.460999 10.359973 43 H 11.003264 12.152271 12.248428 11.207981 9.956722 44 H 7.009032 8.164342 8.484998 7.726754 6.498031 45 H 5.334272 6.431827 6.740006 6.042427 4.861758 46 H 6.414795 7.393734 7.255766 6.089317 4.861989 47 H 6.811164 7.960486 8.092409 7.110137 5.798316 48 H 7.818127 8.910502 8.888987 7.764520 6.488353 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507773 5.412822 6.188419 6.973843 7.048273 33 H 3.029090 3.507962 3.875449 3.858535 3.417125 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271823 8.290022 9.587001 10.019008 9.199507 37 H 8.272379 9.073475 10.446851 11.099633 10.461883 38 H 9.975331 10.539750 11.925045 12.764322 12.310589 39 H 8.075399 8.097075 9.379268 10.520261 10.510317 40 H 5.840393 6.067569 7.410621 8.422300 8.265245 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960107 4.030723 45 H 3.453170 4.465138 5.683973 6.108590 5.413743 46 H 3.330047 3.685519 4.786144 5.491311 5.257802 47 H 4.009232 4.748977 5.679656 6.002527 5.433624 48 H 2.665100 3.207613 3.966970 4.283601 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364395 0.000000 33 H 2.966283 4.162824 0.000000 34 H 4.428309 4.984726 4.935564 0.000000 35 H 2.822147 7.099983 4.714193 3.478507 0.000000 36 H 7.829288 8.731065 8.488429 5.171716 5.219332 37 H 9.082423 8.324452 9.186726 5.558870 6.815403 38 H 10.966868 9.044782 10.806481 6.942929 8.936759 39 H 9.374394 7.322468 9.420359 4.961580 8.060692 40 H 7.073838 6.434574 7.515162 2.703143 5.604243 41 H 3.371245 5.057966 4.092984 3.176183 4.531400 42 H 3.392061 7.731046 4.620596 6.934213 6.071463 43 H 2.137768 7.852771 3.940809 6.552824 4.572770 44 H 2.797188 5.163291 2.684544 3.641789 2.565128 45 H 4.096347 4.613393 3.793152 2.552762 3.055523 46 H 4.260151 7.309916 6.158306 2.615796 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079700 7.765088 5.621468 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732144 9.991794 7.243505 5.377671 42 H 11.087141 12.184157 13.834915 11.494837 9.443032 43 H 9.714822 11.114483 13.068568 11.478652 9.188321 44 H 5.966166 7.011638 8.965315 8.253358 6.074646 45 H 4.771189 5.428185 7.243891 6.627321 4.575091 46 H 5.814047 6.860938 8.424835 6.308781 3.967854 47 H 5.432717 7.011897 8.900541 7.515435 5.117072 48 H 6.732092 8.111673 9.907496 8.018156 5.634692 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956712 4.509638 0.000000 45 H 4.539712 7.164215 6.067574 1.773178 0.000000 46 H 3.523863 6.455237 6.092839 4.758837 4.400456 47 H 4.916997 6.925786 6.014494 4.911579 4.844838 48 H 3.563058 5.188497 4.586298 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717586719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173527439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 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 1023. 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 4.00D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2769 367. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000264 -0.000002982 -0.000001925 2 9 -0.000000535 -0.000001566 -0.000000906 3 9 0.000002069 0.000002643 0.000001326 4 8 0.000000587 0.000000743 0.000000493 5 7 -0.000001837 0.000000547 0.000000916 6 7 -0.000002500 0.000001587 0.000001296 7 7 -0.000002767 0.000002336 0.000001921 8 7 0.000000420 -0.000000872 -0.000000643 9 7 0.000000138 0.000001956 0.000001244 10 6 -0.000002708 0.000002135 0.000001905 11 6 -0.000002450 0.000001057 0.000001105 12 6 -0.000001359 -0.000000224 0.000000086 13 6 0.000000061 -0.000000209 -0.000000115 14 6 0.000000752 -0.000001277 -0.000000982 15 6 0.000002294 -0.000001210 -0.000001218 16 6 0.000000483 -0.000001596 -0.000001035 17 6 -0.000000318 -0.000002595 -0.000001475 18 6 0.000000052 -0.000001367 -0.000001027 19 6 0.000000075 0.000001377 0.000000849 20 6 0.000000016 -0.000000687 -0.000000494 21 6 -0.000000673 -0.000001105 -0.000000473 22 6 -0.000000770 -0.000000358 -0.000000099 23 6 0.000000136 0.000000676 0.000000364 24 6 0.000000810 0.000001092 0.000000549 25 6 0.000000773 0.000000419 0.000000123 26 6 0.000000525 0.000000173 -0.000000017 27 6 0.000001068 0.000001279 0.000000670 28 6 0.000001606 0.000001568 0.000000645 29 6 0.000001076 0.000000879 0.000000379 30 6 0.000000378 -0.000000188 -0.000000178 31 6 0.000000282 -0.000000582 -0.000000405 32 1 -0.000002982 0.000003052 0.000002507 33 1 -0.000002283 0.000000698 0.000000843 34 1 0.000000517 0.000000533 0.000000081 35 1 0.000000381 -0.000002000 -0.000001315 36 1 -0.000000755 -0.000003148 -0.000001876 37 1 -0.000001308 -0.000001915 -0.000000967 38 1 -0.000001241 -0.000000711 -0.000000219 39 1 0.000001380 0.000001937 0.000000973 40 1 0.000001340 0.000000703 0.000000228 41 1 0.000001466 0.000001849 0.000000905 42 1 0.000001380 0.000001158 0.000000465 43 1 0.000000173 -0.000000802 -0.000000548 44 1 -0.000001811 -0.000001045 -0.000000259 45 1 -0.000001705 -0.000000665 -0.000000145 46 1 0.000002701 -0.000000424 -0.000000764 47 1 0.000002734 -0.000001907 -0.000001717 48 1 0.000002593 -0.000000959 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000037 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= -4.32D-11 DEPred=-7.40D-12 R= 5.84D+00 Trust test= 5.84D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.48010070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151576D-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 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 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2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.921654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706138 2 9 0 -2.014575 10.796685 2.824241 3 9 0 2.463393 9.476722 0.053990 4 8 0 1.049182 8.394204 4.507035 5 7 0 1.083144 11.159722 5.095715 6 7 0 2.108398 10.875175 5.925218 7 7 0 2.701534 12.489218 4.454501 8 7 0 -0.529408 7.361514 6.476529 9 7 0 3.815047 4.264656 11.912759 10 6 0 3.051159 11.699283 5.502535 11 6 0 1.454767 12.114418 4.224616 12 6 0 -0.144499 10.404042 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387675 8.321927 4.372471 15 6 0 -1.376579 7.099665 3.447252 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296642 8.061834 18 6 0 -0.888155 7.035745 7.764556 19 6 0 3.016172 4.736830 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089853 6.417440 10.052383 22 6 0 0.857290 5.853071 10.892010 23 6 0 2.034610 5.316329 10.349438 24 6 0 2.251972 5.351367 8.964670 25 6 0 1.295254 5.915042 8.134226 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323683 2.033164 28 6 0 1.350278 9.800748 0.738563 29 6 0 0.393803 10.599931 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448272 2.144982 32 1 0 4.024241 11.735291 5.973502 33 1 0 0.793903 12.501139 3.462029 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956611 4.125287 36 1 0 -2.739561 7.104297 8.979495 37 1 0 -0.985719 6.851954 10.484576 38 1 0 0.697493 5.832629 11.965092 39 1 0 3.164001 4.935065 8.549196 40 1 0 1.454708 5.937325 7.061547 41 1 0 1.972473 8.706359 2.480771 42 1 0 0.542963 10.955973 -0.885306 43 1 0 -1.530239 11.547967 0.425598 44 1 0 -0.974816 11.057160 4.873906 45 1 0 -0.276672 10.078847 6.177616 46 1 0 -0.498259 6.482904 3.650938 47 1 0 -2.273626 6.494582 3.601255 48 1 0 -1.346448 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414152 3.858400 5.491500 2.827682 0.000000 6 N 5.917564 5.159566 6.045909 3.047687 1.349144 7 N 7.604057 5.269165 5.338196 4.416125 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351247 9 N 9.344872 12.619551 13.023940 8.918964 10.073595 10 C 7.198117 5.800828 5.913704 3.990298 2.080796 11 C 6.559112 3.966586 5.036753 3.752898 1.344753 12 C 4.052502 3.005825 5.794340 2.422951 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744789 3.803043 5.648895 2.946743 5.025110 16 C 1.735309 4.200127 7.172804 2.922510 4.250359 17 C 1.714952 6.302190 9.520447 4.940418 5.874494 18 C 2.541750 6.310326 8.754660 4.026181 5.293006 19 C 8.184145 11.505255 12.134863 7.886122 9.076838 20 C 3.979980 7.583740 9.424506 4.683724 5.987617 21 C 4.700482 8.667663 10.763185 5.996323 6.959434 22 C 6.075092 9.888166 11.540065 6.874742 7.861844 23 C 6.759628 10.151787 11.112559 6.676680 7.915310 24 C 6.290320 9.249853 9.821583 5.529564 7.076155 25 C 4.973021 7.936079 8.907319 4.400376 6.064999 26 C 5.254783 2.375997 3.627857 2.357634 2.958372 27 C 6.423553 3.626454 2.351176 2.647218 3.572776 28 C 7.602478 4.082177 1.346350 4.033659 4.571973 29 C 7.848388 3.620348 2.355913 4.946493 5.046132 30 C 6.926493 2.346925 3.614112 4.796912 4.628851 31 C 5.593853 1.355670 4.073099 3.684500 3.622595 32 H 7.992777 6.875037 6.525183 4.707905 3.122795 33 H 6.729567 3.346563 4.852734 4.245482 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236094 35 H 2.858916 2.265077 6.244356 3.361191 4.105575 36 H 2.451071 7.214326 10.600178 6.001778 6.792886 37 H 4.426912 8.677568 11.295261 6.500028 7.202561 38 H 6.776694 10.749527 12.580627 7.893540 8.701436 39 H 7.115675 9.692851 9.658470 5.725135 7.416391 40 H 4.911199 7.321480 7.915215 3.567385 5.592494 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008820 43 H 7.368383 2.559783 4.514116 5.766954 5.365677 44 H 4.108977 2.313023 6.127860 3.364892 2.072418 45 H 3.472622 3.844570 6.735674 2.717858 2.046436 46 H 4.221850 4.646650 5.538264 2.603948 5.144010 47 H 3.518537 4.379378 6.626885 3.933199 5.938421 48 H 4.646037 3.475290 4.927537 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428067 6.389126 0.000000 9 N 9.080873 11.158357 7.616916 0.000000 10 C 1.321595 1.358164 5.708359 9.846227 0.000000 11 C 2.203407 1.322025 5.621223 11.238204 2.086596 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704372 6.833216 3.156388 10.327394 6.707127 16 C 4.710060 6.397470 1.304278 8.879969 5.967623 17 C 5.995469 8.000923 2.305009 7.760191 7.315939 18 C 5.206123 7.320020 1.376169 6.856138 6.510263 19 C 8.151359 10.288398 6.471242 1.163345 9.003640 20 C 5.573471 7.803257 2.454857 5.389481 6.795778 21 C 6.460434 8.717489 3.724409 4.831534 7.646237 22 C 7.173271 9.427683 4.867731 3.509034 8.248497 23 C 7.104923 9.308351 5.075076 2.592286 8.078858 24 C 6.306452 8.455333 4.238822 3.509326 7.274691 25 C 5.490341 7.664058 2.858257 4.832229 6.592909 26 C 3.957639 4.230536 4.394417 11.253339 4.541658 27 C 4.286508 4.257671 5.157166 11.402659 4.592828 28 C 5.350750 4.781418 6.512091 12.711650 5.403042 29 C 6.051404 5.254595 7.186046 13.809900 6.095259 30 C 5.823484 5.228215 6.663107 13.695453 6.055993 31 C 4.846495 4.735951 5.331370 12.482962 5.329605 32 H 2.100616 2.150657 6.333931 9.546147 1.081664 33 H 3.230938 2.150396 6.103614 12.181207 3.146720 34 H 3.242441 4.990800 1.872158 8.084276 4.356825 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859361 8.892607 3.348997 7.722078 8.169186 37 H 6.822581 9.040818 4.065995 5.637479 8.038266 38 H 7.993622 10.234028 5.828130 3.490046 9.040023 39 H 6.579093 8.604977 4.881073 3.490969 7.419537 40 H 5.108905 7.160905 2.511429 5.648299 6.178943 41 H 4.072647 4.328644 4.902458 10.587078 4.387735 42 H 6.988588 5.960186 8.262368 14.807793 6.902759 43 H 6.628585 5.918269 7.425753 14.614156 6.840131 44 H 3.262604 3.967650 4.052726 10.891572 4.125042 45 H 2.527133 4.201039 2.745382 9.134487 3.762447 46 H 5.590980 6.852751 2.959204 9.580340 6.575514 47 H 6.617592 7.836830 3.472904 10.541612 7.684863 48 H 6.029063 6.810070 4.157571 11.271066 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732621 4.781335 3.914692 4.691860 18 C 6.619167 4.331640 4.226599 3.661971 4.345315 19 C 10.280018 8.883219 8.850714 8.889018 9.228095 20 C 7.320521 5.299247 5.225588 4.916120 5.463737 21 C 8.294835 6.323230 6.462145 6.129667 6.763790 22 C 9.166001 7.399237 7.522841 7.323899 7.872013 23 C 9.168624 7.597674 7.555122 7.514638 7.902953 24 C 8.297138 6.772463 6.532915 6.569593 6.831167 25 C 7.330945 5.582332 5.284272 5.209799 5.523564 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557221 3.558732 2.529371 3.631771 3.688145 28 C 4.185277 4.691551 3.804255 4.784201 4.697723 29 C 4.494314 5.048777 4.347008 5.135726 5.138224 30 C 4.200980 4.366717 3.844401 4.425720 4.666319 31 C 3.552316 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526291 4.801458 5.821266 34 H 4.363943 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685930 5.840160 4.953271 5.697671 37 H 8.534436 6.468487 6.753694 6.299224 7.052522 38 H 9.997465 8.253917 8.482767 8.257870 8.857808 39 H 8.553747 7.242085 6.880413 7.045113 7.164649 40 H 6.797400 5.117037 4.578728 4.582204 4.736069 41 H 3.863143 3.802523 2.722930 3.875165 3.838190 42 H 5.318335 6.093921 5.431328 6.189490 6.109568 43 H 4.864531 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988102 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977050 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044877 31 C 4.513986 6.830121 6.574571 11.406491 7.713098 32 H 6.758210 7.926016 7.030309 8.799311 7.104436 33 H 5.676931 7.564193 7.156227 11.192508 8.008396 34 H 2.412849 4.131837 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026869 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236387 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510055 8.765635 8.639023 13.542159 9.826067 44 H 3.359464 5.080252 4.953296 9.799772 6.063466 45 H 2.558974 3.872420 3.486081 8.044668 4.415516 46 H 2.756285 4.797809 4.168873 8.518049 5.050300 47 H 2.702954 4.532690 4.421025 9.433054 5.596886 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949291 7.849504 6.649627 27 C 8.627093 9.520720 9.268772 8.057573 6.989293 28 C 10.013391 10.905029 10.627664 9.395684 8.354494 29 C 10.780258 11.773031 11.622379 10.444189 9.319611 30 C 10.267465 11.363593 11.376932 10.291419 9.073727 31 C 8.911886 10.034658 10.110803 9.076646 7.824020 32 H 7.864006 8.295891 8.019384 7.269286 6.781696 33 H 9.012502 9.970228 10.029818 9.139161 8.090578 34 H 5.029991 5.920674 5.768064 4.661261 3.470916 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940037 4.261527 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174451 8.951750 8.568085 7.305823 6.341264 42 H 11.858828 12.839143 12.658992 11.460993 10.359966 43 H 11.003273 12.152280 12.248430 11.207976 9.956716 44 H 7.009051 8.164357 8.485000 7.726745 6.498022 45 H 5.334288 6.431840 6.740007 6.042415 4.861744 46 H 6.414794 7.393735 7.255771 6.089326 4.861998 47 H 6.811158 7.960481 8.092412 7.110147 5.798327 48 H 7.818127 8.910503 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507795 5.412857 6.188467 6.973890 7.048310 33 H 3.029075 3.507934 3.875426 3.858524 3.417128 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101934 36 H 7.271825 8.290022 9.587001 10.019008 9.199509 37 H 8.272396 9.073491 10.446867 11.099649 10.461899 38 H 9.975344 10.539764 11.925060 12.764336 12.310602 39 H 8.075387 8.097063 9.379256 10.520250 10.510306 40 H 5.840378 6.067552 7.410605 8.422285 8.265232 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465142 5.683977 6.108592 5.413743 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966963 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364421 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984713 4.935541 0.000000 35 H 2.822148 7.099984 4.714203 3.478506 0.000000 36 H 7.829291 8.731044 8.488446 5.171717 5.219331 37 H 9.082439 8.324451 9.186758 5.558884 6.815408 38 H 10.966880 9.044768 10.806498 6.942940 8.936762 39 H 9.374383 7.322383 9.420303 4.961570 8.060690 40 H 7.073825 6.434497 7.515108 2.703124 5.604240 41 H 3.371245 5.057999 4.092951 3.176183 4.531398 42 H 3.392061 7.731099 4.620588 6.934213 6.071461 43 H 2.137768 7.852807 3.940822 6.552823 4.572770 44 H 2.797188 5.163289 2.684556 3.641788 2.565135 45 H 4.096346 4.613386 3.793157 2.552760 3.055517 46 H 4.260150 7.309917 6.158289 2.615799 3.063792 47 H 4.433394 8.529696 6.745950 3.862675 2.517371 48 H 3.079701 7.765101 5.621459 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991809 7.243493 5.377652 42 H 11.087141 12.184173 13.834930 11.494826 9.443018 43 H 9.714824 11.114498 13.068580 11.478641 9.188309 44 H 5.966181 7.011669 8.965336 8.253340 6.074625 45 H 4.771195 5.428213 7.243911 6.627301 4.575064 46 H 5.814042 6.860934 8.424834 6.308794 3.967869 47 H 5.432708 7.011884 8.900533 7.515450 5.117091 48 H 6.732087 8.111672 9.907497 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164218 6.067573 1.773178 0.000000 46 H 3.523856 6.455231 6.092837 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911585 4.844833 48 H 3.563052 5.188490 4.586297 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716240390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172181455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2209 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1327 706. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000200 -0.000003043 -0.000001857 2 9 -0.000000458 -0.000001607 -0.000000945 3 9 0.000002178 0.000002636 0.000001259 4 8 0.000000644 0.000000768 0.000000236 5 7 -0.000002155 0.000000835 0.000000739 6 7 -0.000002053 0.000001303 0.000001261 7 7 -0.000002825 0.000002058 0.000001796 8 7 0.000000389 -0.000000899 -0.000000625 9 7 0.000000083 0.000001967 0.000001185 10 6 -0.000002737 0.000002391 0.000002108 11 6 -0.000002409 0.000001158 0.000001259 12 6 -0.000001464 -0.000000470 -0.000000017 13 6 0.000000221 -0.000000100 -0.000000156 14 6 0.000000748 -0.000001312 -0.000000941 15 6 0.000002305 -0.000001055 -0.000001064 16 6 0.000000317 -0.000001676 -0.000001162 17 6 -0.000000417 -0.000002515 -0.000001622 18 6 0.000000035 -0.000001416 -0.000000813 19 6 0.000000210 0.000001349 0.000000951 20 6 0.000000029 -0.000000687 -0.000000371 21 6 -0.000000723 -0.000001024 -0.000000674 22 6 -0.000000596 -0.000000428 -0.000000146 23 6 -0.000000034 0.000000724 0.000000453 24 6 0.000000779 0.000001084 0.000000499 25 6 0.000000732 0.000000391 0.000000118 26 6 0.000000487 0.000000202 0.000000068 27 6 0.000001266 0.000001258 0.000000529 28 6 0.000001326 0.000001606 0.000000874 29 6 0.000001168 0.000000877 0.000000310 30 6 0.000000523 -0.000000226 -0.000000241 31 6 0.000000046 -0.000000491 -0.000000311 32 1 -0.000003003 0.000003061 0.000002470 33 1 -0.000002286 0.000000705 0.000000882 34 1 0.000000600 0.000000369 0.000000299 35 1 0.000000326 -0.000001964 -0.000001339 36 1 -0.000000645 -0.000003158 -0.000001880 37 1 -0.000001290 -0.000001877 -0.000000974 38 1 -0.000001225 -0.000000688 -0.000000211 39 1 0.000001375 0.000001903 0.000000987 40 1 0.000001317 0.000000704 0.000000190 41 1 0.000001448 0.000001851 0.000000918 42 1 0.000001359 0.000001156 0.000000510 43 1 0.000000142 -0.000000805 -0.000000537 44 1 -0.000001851 -0.000001004 -0.000000377 45 1 -0.000001716 -0.000000582 -0.000000043 46 1 0.000002715 -0.000000431 -0.000000770 47 1 0.000002717 -0.000001947 -0.000001733 48 1 0.000002601 -0.000000950 -0.000001092 ------------------------------------------------------------------- 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 0.000000153 RMS 0.000000036 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= 7.23D-11 DEPred=-8.92D-12 R=-8.10D+00 Trust test=-8.10D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.55401445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 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-0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55480 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.645661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984130 6.706140 2 9 0 -2.014574 10.796676 2.824239 3 9 0 2.463411 9.476738 0.054004 4 8 0 1.049184 8.394200 4.507038 5 7 0 1.083136 11.159728 5.095710 6 7 0 2.108407 10.875177 5.925191 7 7 0 2.701506 12.489244 4.454486 8 7 0 -0.529409 7.361507 6.476529 9 7 0 3.815041 4.264641 11.912757 10 6 0 3.051154 11.699300 5.502504 11 6 0 1.454738 12.114438 4.224617 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321922 4.372471 15 6 0 -1.376574 7.099660 3.447252 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296647 8.061837 18 6 0 -0.888155 7.035744 7.764558 19 6 0 3.016167 4.736818 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089842 6.417461 10.052387 22 6 0 0.857299 5.853089 10.892013 23 6 0 2.034605 5.316320 10.349438 24 6 0 2.251955 5.351333 8.964668 25 6 0 1.295239 5.915011 8.134224 26 6 0 0.062675 9.644583 2.768712 27 6 0 1.203452 9.323688 2.033173 28 6 0 1.350291 9.800757 0.738574 29 6 0 0.393816 10.599937 0.128340 30 6 0 -0.749692 10.926431 0.851603 31 6 0 -0.894277 10.448268 2.144984 32 1 0 4.024244 11.735309 5.973455 33 1 0 0.793857 12.501164 3.462046 34 1 0 0.850298 7.942214 5.352176 35 1 0 -2.242559 8.956605 4.125286 36 1 0 -2.739558 7.104306 8.979501 37 1 0 -0.985697 6.851997 10.484581 38 1 0 0.697513 5.832667 11.965097 39 1 0 3.163973 4.935009 8.549191 40 1 0 1.454682 5.937277 7.061543 41 1 0 1.972483 8.706366 2.480781 42 1 0 0.542979 10.955983 -0.885297 43 1 0 -1.530231 11.547965 0.425601 44 1 0 -0.974823 11.057149 4.873910 45 1 0 -0.276667 10.078844 6.177619 46 1 0 -0.498253 6.482900 3.650941 47 1 0 -2.273620 6.494576 3.601253 48 1 0 -1.346441 7.412664 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414148 3.858392 5.491485 2.827691 0.000000 6 N 5.917574 5.159558 6.045866 3.047681 1.349144 7 N 7.604053 5.269146 5.338176 4.416143 2.190412 8 N 2.553796 5.229275 7.394592 2.727142 4.351258 9 N 9.344871 12.619550 13.023934 8.918962 10.073612 10 C 7.198123 5.800813 5.913660 3.990303 2.080797 11 C 6.559102 3.966570 5.036754 3.752920 1.344753 12 C 4.052495 3.005826 5.794335 2.422952 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441640 3.831594 15 C 3.744794 3.803040 5.648904 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250364 17 C 1.714952 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026180 5.293013 19 C 8.184145 11.505255 12.134859 7.886120 9.076854 20 C 3.979980 7.583738 9.424505 4.683723 5.987627 21 C 4.700483 8.667655 10.763175 5.996313 6.959427 22 C 6.075093 9.888158 11.540054 6.874733 7.861841 23 C 6.759627 10.151786 11.112556 6.676678 7.915325 24 C 6.290319 9.249858 9.821588 5.529570 7.076187 25 C 4.973019 7.936085 8.907327 4.400385 6.065032 26 C 5.254782 2.375997 3.627857 2.357634 2.958365 27 C 6.423554 3.626454 2.351176 2.647217 3.572766 28 C 7.602479 4.082177 1.346351 4.033658 4.571959 29 C 7.848389 3.620348 2.355913 4.946492 5.046116 30 C 6.926492 2.346925 3.614112 4.796912 4.628837 31 C 5.593850 1.355670 4.073099 3.684499 3.622584 32 H 7.992789 6.875021 6.525124 4.707905 3.122795 33 H 6.729547 3.346545 4.852764 4.245511 2.133539 34 H 4.077373 4.769267 5.746957 0.978828 3.236106 35 H 2.858917 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214322 10.600180 6.001776 6.792884 37 H 4.426913 8.677553 11.295244 6.500012 7.202538 38 H 6.776695 10.749515 12.580611 7.893527 8.701424 39 H 7.115673 9.692861 9.658482 5.725149 7.416437 40 H 4.911195 7.321491 7.915233 3.567407 5.592544 41 H 6.561701 4.514862 2.593015 2.248477 3.694289 42 H 8.887210 4.508559 2.599714 5.991348 6.008803 43 H 7.368381 2.559783 4.514116 5.766953 5.365662 44 H 4.108961 2.313024 6.127858 3.364893 2.072417 45 H 3.472620 3.844576 6.735668 2.717857 2.046437 46 H 4.221855 4.646647 5.538274 2.603946 5.144013 47 H 3.518546 4.379374 6.626894 3.933198 5.938422 48 H 4.646042 3.475287 4.927547 3.337748 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428084 6.389144 0.000000 9 N 9.080899 11.158399 7.616915 0.000000 10 C 1.321595 1.358164 5.708380 9.846269 0.000000 11 C 2.203407 1.322025 5.621236 11.238231 2.086595 12 C 2.430438 3.594993 3.343564 9.958882 3.466709 13 C 3.268515 4.342280 2.936266 9.932650 4.233655 14 C 4.599199 5.839065 2.466996 10.019264 5.690943 15 C 5.704368 6.833219 3.156385 10.327389 6.707125 16 C 4.710071 6.397477 1.304278 8.879968 5.967634 17 C 5.995484 8.000927 2.305009 7.760191 7.315953 18 C 5.206141 7.320035 1.376169 6.856137 6.510284 19 C 8.151385 10.288438 6.471241 1.163345 9.003681 20 C 5.573493 7.803280 2.454857 5.389480 6.795807 21 C 6.460439 8.717493 3.724406 4.831534 7.646248 22 C 7.173281 9.427694 4.867729 3.509034 8.248514 23 C 7.104949 9.308387 5.075074 2.592286 8.078896 24 C 6.306495 8.455390 4.238822 3.509326 7.274749 25 C 5.490384 7.664111 2.858258 4.832229 6.592964 26 C 3.957618 4.230527 4.394417 11.253336 4.541639 27 C 4.286476 4.257660 5.157167 11.402654 4.592798 28 C 5.350712 4.781396 6.512092 12.711646 5.403002 29 C 6.051369 5.254565 7.186048 13.809896 6.095218 30 C 5.823458 5.228185 6.663108 13.695450 6.055959 31 C 4.846476 4.735930 5.331369 12.482960 5.329582 32 H 2.100616 2.150656 6.333955 9.546201 1.081664 33 H 3.230938 2.150395 6.103624 12.181230 3.146720 34 H 3.242446 4.990822 1.872160 8.084272 4.356840 35 H 5.084436 6.085367 3.317765 10.924914 6.119028 36 H 6.859376 8.892609 3.348997 7.722076 8.169199 37 H 6.822573 9.040801 4.065991 5.637480 8.038259 38 H 7.993622 10.234026 5.828127 3.490047 9.040028 39 H 6.579148 8.605054 4.881075 3.490968 7.419613 40 H 5.108964 7.160977 2.511432 5.648299 6.179015 41 H 4.072614 4.328643 4.902460 10.587073 4.387709 42 H 6.988551 5.960151 8.262369 14.807789 6.902714 43 H 6.628562 5.918236 7.425753 14.614154 6.840098 44 H 3.262608 3.967645 4.052722 10.891571 4.125043 45 H 2.527142 4.201040 2.745386 9.134485 3.762453 46 H 5.590975 6.852760 2.959200 9.580333 6.575516 47 H 6.617592 7.836832 3.472902 10.541608 7.684863 48 H 6.029052 6.810066 4.157568 11.271060 6.880220 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732614 4.781332 3.914692 4.691864 18 C 6.619174 4.331637 4.226597 3.661970 4.345316 19 C 10.280044 8.883220 8.850712 8.889016 9.228091 20 C 7.320535 5.299246 5.225586 4.916119 5.463735 21 C 8.294828 6.323215 6.462135 6.129664 6.763792 22 C 9.166002 7.399225 7.522832 7.323896 7.872013 23 C 9.168647 7.597674 7.555120 7.514636 7.902949 24 C 8.297181 6.772476 6.532921 6.569593 6.831159 25 C 7.330986 5.582347 5.284280 5.209800 5.523557 26 C 3.187111 2.502818 1.520209 2.534755 3.001414 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185275 4.691547 3.804255 4.784204 4.697729 29 C 4.494303 5.048774 4.347008 5.135729 5.138229 30 C 4.200964 4.366715 3.844401 4.425721 4.666321 31 C 3.552304 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157563 6.595696 7.552469 33 H 1.080664 2.847655 3.526305 4.801460 5.821275 34 H 4.363965 2.663329 1.921356 2.472350 3.049195 35 H 4.863309 2.745128 2.170150 1.093048 2.158217 36 H 8.080994 5.685922 5.840157 4.953272 5.697676 37 H 8.534410 6.468460 6.753676 6.299218 7.052526 38 H 9.997453 8.253898 8.482754 8.257866 8.857809 39 H 8.553807 7.242107 6.880424 7.045115 7.164640 40 H 6.797460 5.117064 4.578745 4.582206 4.736058 41 H 3.863156 3.802519 2.722929 3.875169 3.838197 42 H 5.318321 6.093917 5.431328 6.189493 6.109574 43 H 4.864510 5.049447 4.694522 5.099555 5.379721 44 H 2.728041 1.090511 2.193497 2.811291 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188106 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217407 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516003 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524011 12.809453 9.495017 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758224 7.926038 7.030337 8.799363 7.104473 33 H 5.676930 7.564180 7.156228 11.192529 8.008404 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765633 8.639022 13.542157 9.826065 44 H 3.359456 5.080238 4.953288 9.799770 6.063460 45 H 2.558978 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168874 8.518043 5.050298 47 H 2.702954 4.532697 4.421027 9.433050 5.596886 48 H 3.435156 5.726857 5.396925 10.189360 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999715 8.949289 7.849510 6.649634 27 C 8.627083 9.520710 9.268769 8.057579 6.989301 28 C 10.013381 10.905019 10.627660 9.395690 8.354501 29 C 10.780248 11.773022 11.622377 10.444195 9.319618 30 C 10.267456 11.363585 11.376930 10.291425 9.073734 31 C 8.911876 10.034650 10.110801 9.076651 7.824026 32 H 7.864026 8.295919 8.019433 7.269355 6.781760 33 H 9.012489 9.970222 10.029836 9.139200 8.090614 34 H 5.029982 5.920666 5.768061 4.661266 3.470924 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261529 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174441 8.951740 8.568082 7.305829 6.341273 42 H 11.858818 12.839133 12.658989 11.460999 10.359973 43 H 11.003263 12.152271 12.248428 11.207981 9.956722 44 H 7.009031 8.164341 8.484997 7.726754 6.498031 45 H 5.334271 6.431826 6.740006 6.042427 4.861758 46 H 6.414795 7.393734 7.255766 6.089317 4.861989 47 H 6.811164 7.960486 8.092409 7.110137 5.798316 48 H 7.818127 8.910502 8.888987 7.764520 6.488353 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507771 5.412819 6.188417 6.973841 7.048271 33 H 3.029092 3.507963 3.875451 3.858536 3.417126 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271823 8.290022 9.587001 10.019008 9.199507 37 H 8.272379 9.073474 10.446851 11.099633 10.461883 38 H 9.975330 10.539750 11.925044 12.764322 12.310589 39 H 8.075399 8.097076 9.379269 10.520262 10.510318 40 H 5.840393 6.067570 7.410622 8.422300 8.265245 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960107 4.030723 45 H 3.453170 4.465138 5.683972 6.108590 5.413743 46 H 3.330046 3.685519 4.786144 5.491312 5.257802 47 H 4.009232 4.748977 5.679657 6.002527 5.433624 48 H 2.665100 3.207614 3.966971 4.283601 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364394 0.000000 33 H 2.966283 4.162824 0.000000 34 H 4.428309 4.984726 4.935565 0.000000 35 H 2.822147 7.099982 4.714193 3.478508 0.000000 36 H 7.829288 8.731067 8.488428 5.171716 5.219332 37 H 9.082422 8.324453 9.186724 5.558870 6.815403 38 H 10.966867 9.044783 10.806480 6.942929 8.936759 39 H 9.374394 7.322470 9.420361 4.961580 8.060692 40 H 7.073838 6.434576 7.515164 2.703144 5.604243 41 H 3.371245 5.057964 4.092986 3.176182 4.531401 42 H 3.392061 7.731044 4.620597 6.934213 6.071463 43 H 2.137768 7.852769 3.940809 6.552824 4.572770 44 H 2.797188 5.163291 2.684543 3.641789 2.565128 45 H 4.096347 4.613393 3.793152 2.552762 3.055524 46 H 4.260150 7.309915 6.158307 2.615796 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079700 7.765088 5.621468 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732144 9.991794 7.243506 5.377671 42 H 11.087141 12.184157 13.834915 11.494838 9.443033 43 H 9.714822 11.114482 13.068567 11.478652 9.188321 44 H 5.966166 7.011637 8.965314 8.253358 6.074646 45 H 4.771189 5.428184 7.243890 6.627321 4.575092 46 H 5.814047 6.860938 8.424835 6.308781 3.967854 47 H 5.432717 7.011897 8.900541 7.515435 5.117072 48 H 6.732092 8.111674 9.907496 8.018156 5.634692 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956712 4.509638 0.000000 45 H 4.539712 7.164215 6.067574 1.773178 0.000000 46 H 3.523864 6.455237 6.092838 4.758837 4.400456 47 H 4.916998 6.925786 6.014494 4.911578 4.844838 48 H 3.563059 5.188497 4.586298 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717658874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173599580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 3113. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2293 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000215 -0.000003000 -0.000001906 2 9 -0.000000555 -0.000001561 -0.000000885 3 9 0.000002039 0.000002647 0.000001348 4 8 0.000000614 0.000000731 0.000000490 5 7 -0.000001960 0.000000525 0.000000864 6 7 -0.000002391 0.000001554 0.000001440 7 7 -0.000002850 0.000002219 0.000002020 8 7 0.000000513 -0.000000881 -0.000000679 9 7 0.000000194 0.000001924 0.000001293 10 6 -0.000002700 0.000002239 0.000001765 11 6 -0.000002264 0.000001193 0.000001040 12 6 -0.000001409 -0.000000267 0.000000080 13 6 0.000000054 -0.000000238 -0.000000082 14 6 0.000000767 -0.000001280 -0.000000984 15 6 0.000002292 -0.000001224 -0.000001227 16 6 0.000000394 -0.000001552 -0.000001060 17 6 -0.000000337 -0.000002584 -0.000001498 18 6 -0.000000040 -0.000001364 -0.000000962 19 6 -0.000000196 0.000001533 0.000000613 20 6 0.000000026 -0.000000685 -0.000000504 21 6 -0.000000658 -0.000001127 -0.000000383 22 6 -0.000000637 -0.000000419 -0.000000155 23 6 0.000000242 0.000000618 0.000000443 24 6 0.000000808 0.000001075 0.000000729 25 6 0.000000848 0.000000387 0.000000121 26 6 0.000000517 0.000000172 -0.000000001 27 6 0.000001108 0.000001270 0.000000637 28 6 0.000001619 0.000001580 0.000000604 29 6 0.000001074 0.000000866 0.000000407 30 6 0.000000399 -0.000000190 -0.000000204 31 6 0.000000263 -0.000000552 -0.000000439 32 1 -0.000003019 0.000003035 0.000002510 33 1 -0.000002308 0.000000683 0.000000840 34 1 0.000000497 0.000000541 0.000000083 35 1 0.000000381 -0.000001992 -0.000001315 36 1 -0.000000748 -0.000003145 -0.000001890 37 1 -0.000001322 -0.000001910 -0.000000974 38 1 -0.000001259 -0.000000701 -0.000000254 39 1 0.000001348 0.000001957 0.000000959 40 1 0.000001334 0.000000708 0.000000205 41 1 0.000001467 0.000001845 0.000000914 42 1 0.000001379 0.000001156 0.000000472 43 1 0.000000176 -0.000000805 -0.000000543 44 1 -0.000001818 -0.000001026 -0.000000264 45 1 -0.000001702 -0.000000678 -0.000000123 46 1 0.000002705 -0.000000424 -0.000000761 47 1 0.000002735 -0.000001901 -0.000001714 48 1 0.000002593 -0.000000954 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000045 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -5.82D-11 DEPred=-9.65D-12 R= 6.03D+00 Trust test= 6.03D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.37114302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.208345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984125 6.706137 2 9 0 -2.014574 10.796686 2.824241 3 9 0 2.463391 9.476720 0.053988 4 8 0 1.049182 8.394205 4.507035 5 7 0 1.083144 11.159722 5.095715 6 7 0 2.108397 10.875175 5.925221 7 7 0 2.701537 12.489215 4.454502 8 7 0 -0.529407 7.361515 6.476529 9 7 0 3.815047 4.264657 11.912759 10 6 0 3.051160 11.699282 5.502538 11 6 0 1.454770 12.114416 4.224615 12 6 0 -0.144499 10.404042 5.144506 13 6 0 -0.084156 9.167640 4.204675 14 6 0 -1.387675 8.321928 4.372471 15 6 0 -1.376580 7.099665 3.447252 16 6 0 -1.519661 7.874148 5.799959 17 6 0 -2.201432 7.296642 8.061834 18 6 0 -0.888155 7.035746 7.764556 19 6 0 3.016172 4.736831 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089854 6.417437 10.052383 22 6 0 0.857288 5.853068 10.892009 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251973 5.351371 8.964671 25 6 0 1.295256 5.915045 8.134226 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323682 2.033164 28 6 0 1.350277 9.800747 0.738562 29 6 0 0.393802 10.599930 0.128331 30 6 0 -0.749701 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144982 32 1 0 4.024241 11.735291 5.973507 33 1 0 0.793908 12.501136 3.462026 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956612 4.125287 36 1 0 -2.739562 7.104296 8.979495 37 1 0 -0.985722 6.851948 10.484576 38 1 0 0.697490 5.832624 11.965091 39 1 0 3.164004 4.935071 8.549196 40 1 0 1.454711 5.937331 7.061548 41 1 0 1.972472 8.706358 2.480770 42 1 0 0.542962 10.955972 -0.885307 43 1 0 -1.530239 11.547967 0.425598 44 1 0 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6.302191 9.520447 4.940418 5.874495 18 C 2.541750 6.310326 8.754660 4.026181 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076836 20 C 3.979980 7.583740 9.424506 4.683724 5.987616 21 C 4.700482 8.667665 10.763186 5.996324 6.959436 22 C 6.075092 9.888167 11.540066 6.874743 7.861845 23 C 6.759628 10.151787 11.112559 6.676680 7.915309 24 C 6.290320 9.249853 9.821581 5.529563 7.076152 25 C 4.973021 7.936078 8.907318 4.400375 6.064996 26 C 5.254784 2.375997 3.627857 2.357634 2.958373 27 C 6.423553 3.626454 2.351176 2.647218 3.572777 28 C 7.602478 4.082177 1.346350 4.033659 4.571975 29 C 7.848389 3.620348 2.355913 4.946493 5.046134 30 C 6.926494 2.346925 3.614112 4.796913 4.628853 31 C 5.593853 1.355670 4.073099 3.684500 3.622596 32 H 7.992776 6.875038 6.525189 4.707905 3.122795 33 H 6.729569 3.346564 4.852730 4.245479 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236093 35 H 2.858917 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214326 10.600178 6.001778 6.792887 37 H 4.426912 8.677571 11.295263 6.500030 7.202565 38 H 6.776694 10.749528 12.580629 7.893541 8.701438 39 H 7.115675 9.692849 9.658467 5.725133 7.416386 40 H 4.911199 7.321478 7.915213 3.567382 5.592488 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991349 6.008822 43 H 7.368383 2.559783 4.514116 5.766954 5.365678 44 H 4.108979 2.313022 6.127860 3.364892 2.072418 45 H 3.472623 3.844570 6.735675 2.717858 2.046436 46 H 4.221850 4.646650 5.538263 2.603948 5.144010 47 H 3.518536 4.379378 6.626884 3.933199 5.938421 48 H 4.646037 3.475290 4.927536 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428065 6.389124 0.000000 9 N 9.080871 11.158354 7.616916 0.000000 10 C 1.321595 1.358164 5.708357 9.846223 0.000000 11 C 2.203407 1.322025 5.621222 11.238201 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268524 4.342276 2.936266 9.932652 4.233659 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833216 3.156388 10.327394 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995469 8.000923 2.305009 7.760191 7.315938 18 C 5.206121 7.320019 1.376169 6.856137 6.510261 19 C 8.151357 10.288395 6.471241 1.163345 9.003637 20 C 5.573469 7.803255 2.454857 5.389480 6.795776 21 C 6.460434 8.717490 3.724409 4.831533 7.646237 22 C 7.173271 9.427683 4.867731 3.509033 8.248496 23 C 7.104921 9.308348 5.075075 2.592286 8.078855 24 C 6.306448 8.455327 4.238822 3.509326 7.274685 25 C 5.490336 7.664053 2.858257 4.832229 6.592904 26 C 3.957642 4.230537 4.394417 11.253339 4.541660 27 C 4.286512 4.257672 5.157166 11.402658 4.592831 28 C 5.350754 4.781420 6.512091 12.711650 5.403046 29 C 6.051407 5.254598 7.186046 13.809900 6.095263 30 C 5.823487 5.228217 6.663107 13.695453 6.055996 31 C 4.846497 4.735952 5.331370 12.482962 5.329607 32 H 2.100616 2.150657 6.333929 9.546143 1.081664 33 H 3.230938 2.150396 6.103613 12.181205 3.146720 34 H 3.242441 4.990798 1.872158 8.084276 4.356824 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859361 8.892608 3.348997 7.722078 8.169185 37 H 6.822584 9.040821 4.065996 5.637479 8.038269 38 H 7.993624 10.234030 5.828131 3.490046 9.040024 39 H 6.579088 8.604969 4.881073 3.490969 7.419529 40 H 5.108899 7.160897 2.511428 5.648299 6.178935 41 H 4.072651 4.328644 4.902457 10.587077 4.387738 42 H 6.988592 5.960189 8.262368 14.807793 6.902763 43 H 6.628588 5.918272 7.425753 14.614156 6.840134 44 H 3.262604 3.967650 4.052726 10.891573 4.125042 45 H 2.527133 4.201039 2.745382 9.134487 3.762447 46 H 5.590981 6.852750 2.959204 9.580340 6.575515 47 H 6.617593 7.836830 3.472904 10.541612 7.684863 48 H 6.029065 6.810070 4.157571 11.271066 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162612 4.732622 4.781335 3.914692 4.691860 18 C 6.619167 4.331641 4.226600 3.661971 4.345315 19 C 10.280016 8.883219 8.850714 8.889018 9.228095 20 C 7.320520 5.299248 5.225588 4.916120 5.463737 21 C 8.294836 6.323232 6.462147 6.129668 6.763790 22 C 9.166002 7.399239 7.522842 7.323900 7.872013 23 C 9.168622 7.597674 7.555122 7.514638 7.902953 24 C 8.297134 6.772461 6.532915 6.569593 6.831167 25 C 7.330941 5.582331 5.284271 5.209799 5.523564 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558732 2.529371 3.631770 3.688144 28 C 4.185277 4.691552 3.804255 4.784201 4.697722 29 C 4.494315 5.048777 4.347008 5.135726 5.138223 30 C 4.200981 4.366717 3.844401 4.425719 4.666319 31 C 3.552317 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157570 6.595695 7.552473 33 H 1.080664 2.847656 3.526290 4.801458 5.821265 34 H 4.363941 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081003 5.685932 5.840160 4.953271 5.697671 37 H 8.534441 6.468491 6.753696 6.299225 7.052522 38 H 9.997467 8.253920 8.482769 8.257871 8.857807 39 H 8.553740 7.242083 6.880411 7.045113 7.164650 40 H 6.797393 5.117033 4.578726 4.582203 4.736070 41 H 3.863141 3.802523 2.722930 3.875165 3.838189 42 H 5.318336 6.093921 5.431328 6.189489 6.109567 43 H 4.864532 5.049449 4.694522 5.099555 5.379720 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181710 2.753115 4.188103 46 H 5.988100 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977050 8.524011 12.809456 9.495018 30 C 5.864771 8.201853 7.933826 12.641747 9.044878 31 C 4.513986 6.830121 6.574572 11.406491 7.713098 32 H 6.758209 7.926015 7.030307 8.799306 7.104433 33 H 5.676931 7.564195 7.156228 11.192506 8.008396 34 H 2.412849 4.131837 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727968 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673439 3.409759 40 H 3.766928 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236387 9.647093 6.839884 42 H 7.644922 10.048569 9.603979 13.824592 10.567639 43 H 6.510055 8.765636 8.639023 13.542159 9.826067 44 H 3.359465 5.080254 4.953298 9.799772 6.063467 45 H 2.558973 3.872421 3.486081 8.044668 4.415517 46 H 2.756285 4.797808 4.168873 8.518049 5.050300 47 H 2.702953 4.532689 4.421025 9.433054 5.596886 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968041 8.999725 8.949291 7.849503 6.649626 27 C 8.627094 9.520721 9.268772 8.057572 6.989292 28 C 10.013392 10.905030 10.627664 9.395683 8.354493 29 C 10.780259 11.773032 11.622379 10.444188 9.319609 30 C 10.267467 11.363595 11.376932 10.291419 9.073726 31 C 8.911887 10.034659 10.110803 9.076645 7.824019 32 H 7.864005 8.295890 8.019380 7.269280 6.781690 33 H 9.012504 9.970229 10.029816 9.139157 8.090575 34 H 5.029992 5.920675 5.768064 4.661260 3.470915 35 H 6.797942 8.064092 8.383668 7.524509 6.151330 36 H 2.940037 4.261527 5.278852 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084695 41 H 8.174452 8.951751 8.568085 7.305822 6.341263 42 H 11.858829 12.839144 12.658992 11.460992 10.359965 43 H 11.003274 12.152281 12.248430 11.207975 9.956715 44 H 7.009054 8.164359 8.485001 7.726744 6.498021 45 H 5.334291 6.431842 6.740008 6.042414 4.861742 46 H 6.414794 7.393735 7.255771 6.089327 4.861999 47 H 6.811157 7.960481 8.092412 7.110148 5.798328 48 H 7.818127 8.910503 8.888992 7.764528 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507798 5.412861 6.188472 6.973895 7.048314 33 H 3.029073 3.507931 3.875423 3.858522 3.417127 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199509 37 H 8.272398 9.073493 10.446870 11.099651 10.461901 38 H 9.975345 10.539766 11.925061 12.764338 12.310604 39 H 8.075385 8.097061 9.379254 10.520248 10.510305 40 H 5.840375 6.067549 7.410603 8.422283 8.265230 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465142 5.683978 6.108593 5.413743 46 H 3.330045 3.685512 4.786136 5.491305 5.257800 47 H 4.009231 4.748970 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966962 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364423 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984712 4.935538 0.000000 35 H 2.822148 7.099985 4.714203 3.478505 0.000000 36 H 7.829291 8.731043 8.488448 5.171717 5.219331 37 H 9.082441 8.324452 9.186763 5.558886 6.815409 38 H 10.966882 9.044768 10.806501 6.942942 8.936763 39 H 9.374382 7.322375 9.420297 4.961568 8.060689 40 H 7.073823 6.434489 7.515101 2.703121 5.604239 41 H 3.371245 5.058003 4.092947 3.176183 4.531397 42 H 3.392061 7.731104 4.620586 6.934213 6.071461 43 H 2.137768 7.852810 3.940823 6.552823 4.572770 44 H 2.797187 5.163289 2.684557 3.641788 2.565135 45 H 4.096346 4.613385 3.793158 2.552760 3.055517 46 H 4.260150 7.309917 6.158287 2.615800 3.063792 47 H 4.433394 8.529697 6.745949 3.862675 2.517371 48 H 3.079700 7.765102 5.621457 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732162 9.991810 7.243491 5.377649 42 H 11.087141 12.184175 13.834931 11.494824 9.443016 43 H 9.714825 11.114501 13.068582 11.478640 9.188307 44 H 5.966183 7.011673 8.965340 8.253338 6.074622 45 H 4.771196 5.428217 7.243914 6.627299 4.575061 46 H 5.814041 6.860934 8.424834 6.308795 3.967871 47 H 5.432706 7.011883 8.900532 7.515452 5.117093 48 H 6.732086 8.111672 9.907496 8.018166 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523855 6.455230 6.092837 4.758842 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844833 48 H 3.563051 5.188489 4.586297 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716053724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171994824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000020 -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 2551. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1297 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000189 -0.000003048 -0.000001851 2 9 -0.000000448 -0.000001612 -0.000000954 3 9 0.000002192 0.000002635 0.000001250 4 8 0.000000645 0.000000789 0.000000210 5 7 -0.000002192 0.000000892 0.000000703 6 7 -0.000002013 0.000001266 0.000001260 7 7 -0.000002848 0.000002046 0.000001780 8 7 0.000000403 -0.000000914 -0.000000617 9 7 0.000000070 0.000001972 0.000001173 10 6 -0.000002728 0.000002406 0.000002132 11 6 -0.000002417 0.000001145 0.000001274 12 6 -0.000001468 -0.000000489 -0.000000026 13 6 0.000000239 -0.000000083 -0.000000162 14 6 0.000000754 -0.000001316 -0.000000939 15 6 0.000002300 -0.000001046 -0.000001052 16 6 0.000000267 -0.000001678 -0.000001168 17 6 -0.000000412 -0.000002507 -0.000001660 18 6 0.000000034 -0.000001429 -0.000000765 19 6 0.000000316 0.000001292 0.000001042 20 6 0.000000027 -0.000000679 -0.000000369 21 6 -0.000000746 -0.000001007 -0.000000714 22 6 -0.000000649 -0.000000400 -0.000000130 23 6 -0.000000059 0.000000732 0.000000459 24 6 0.000000776 0.000001090 0.000000415 25 6 0.000000711 0.000000400 0.000000100 26 6 0.000000485 0.000000206 0.000000062 27 6 0.000001273 0.000001258 0.000000525 28 6 0.000001302 0.000001608 0.000000900 29 6 0.000001177 0.000000877 0.000000303 30 6 0.000000534 -0.000000230 -0.000000241 31 6 0.000000033 -0.000000491 -0.000000296 32 1 -0.000002990 0.000003060 0.000002474 33 1 -0.000002282 0.000000701 0.000000896 34 1 0.000000606 0.000000351 0.000000321 35 1 0.000000324 -0.000001962 -0.000001341 36 1 -0.000000635 -0.000003157 -0.000001877 37 1 -0.000001281 -0.000001877 -0.000000977 38 1 -0.000001223 -0.000000687 -0.000000194 39 1 0.000001387 0.000001893 0.000000985 40 1 0.000001315 0.000000702 0.000000198 41 1 0.000001442 0.000001853 0.000000920 42 1 0.000001357 0.000001157 0.000000510 43 1 0.000000137 -0.000000803 -0.000000537 44 1 -0.000001851 -0.000001008 -0.000000382 45 1 -0.000001711 -0.000000573 -0.000000041 46 1 0.000002717 -0.000000431 -0.000000770 47 1 0.000002717 -0.000001952 -0.000001736 48 1 0.000002602 -0.000000950 -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 0.000000218 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= 2.32D-11 DEPred=-1.21D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.91729912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.469774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706141 2 9 0 -2.014573 10.796675 2.824239 3 9 0 2.463414 9.476739 0.054006 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159729 5.095708 6 7 0 2.108409 10.875178 5.925187 7 7 0 2.701502 12.489249 4.454482 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264638 11.912756 10 6 0 3.051154 11.699303 5.502499 11 6 0 1.454733 12.114441 4.224616 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296648 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736816 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089841 6.417462 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251953 5.351329 8.964667 25 6 0 1.295237 5.915008 8.134224 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144985 32 1 0 4.024245 11.735313 5.973447 33 1 0 0.793850 12.501168 3.462048 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104308 8.979501 37 1 0 -0.985695 6.852001 10.484582 38 1 0 0.697514 5.832670 11.965098 39 1 0 3.163970 4.935003 8.549191 40 1 0 1.454679 5.937272 7.061543 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542981 10.955984 -0.885295 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873911 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498253 6.482899 3.650942 47 1 0 -2.273620 6.494576 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858391 5.491483 2.827692 0.000000 6 N 5.917576 5.159557 6.045860 3.047681 1.349144 7 N 7.604053 5.269142 5.338173 4.416146 2.190412 8 N 2.553796 5.229275 7.394593 2.727142 4.351260 9 N 9.344871 12.619550 13.023933 8.918961 10.073616 10 C 7.198125 5.800810 5.913653 3.990304 2.080797 11 C 6.559101 3.966567 5.036754 3.752923 1.344753 12 C 4.052494 3.005827 5.794335 2.422953 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026180 5.293015 19 C 8.184145 11.505255 12.134858 7.886119 9.076857 20 C 3.979980 7.583738 9.424505 4.683723 5.987630 21 C 4.700483 8.667654 10.763174 5.996312 6.959428 22 C 6.075093 9.888158 11.540053 6.874733 7.861843 23 C 6.759627 10.151786 11.112556 6.676678 7.915328 24 C 6.290318 9.249859 9.821589 5.529571 7.076192 25 C 4.973019 7.936086 8.907327 4.400386 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423555 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033658 4.571956 29 C 7.848390 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992791 6.875018 6.525115 4.707906 3.122795 33 H 6.729544 3.346542 4.852768 4.245515 2.133539 34 H 4.077373 4.769267 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214322 10.600180 6.001776 6.792884 37 H 4.426913 8.677552 11.295243 6.500010 7.202537 38 H 6.776695 10.749515 12.580610 7.893525 8.701424 39 H 7.115673 9.692862 9.658483 5.725150 7.416443 40 H 4.911195 7.321492 7.915235 3.567409 5.592549 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365660 44 H 4.108958 2.313024 6.127859 3.364893 2.072417 45 H 3.472620 3.844577 6.735667 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603946 5.144014 47 H 3.518547 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080904 11.158407 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846277 0.000000 11 C 2.203407 1.322025 5.621239 11.238236 2.086595 12 C 2.430439 3.594993 3.343565 9.958882 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000928 2.305009 7.760191 7.315957 18 C 5.206145 7.320038 1.376169 6.856137 6.510288 19 C 8.151391 10.288445 6.471240 1.163345 9.003689 20 C 5.573498 7.803285 2.454856 5.389480 6.795813 21 C 6.460443 8.717495 3.724406 4.831534 7.646252 22 C 7.173284 9.427698 4.867728 3.509034 8.248519 23 C 7.104954 9.308393 5.075074 2.592286 8.078904 24 C 6.306501 8.455398 4.238822 3.509326 7.274758 25 C 5.490390 7.664119 2.858258 4.832229 6.592973 26 C 3.957615 4.230525 4.394417 11.253336 4.541636 27 C 4.286471 4.257659 5.157168 11.402654 4.592794 28 C 5.350706 4.781392 6.512092 12.711645 5.402996 29 C 6.051364 5.254560 7.186048 13.809896 6.095212 30 C 5.823454 5.228180 6.663108 13.695450 6.055954 31 C 4.846473 4.735927 5.331369 12.482960 5.329578 32 H 2.100616 2.150656 6.333960 9.546211 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084272 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119027 36 H 6.859380 8.892610 3.348997 7.722076 8.169203 37 H 6.822574 9.040801 4.065991 5.637480 8.038261 38 H 7.993625 10.234029 5.828127 3.490047 9.040033 39 H 6.579155 8.605065 4.881075 3.490968 7.419623 40 H 5.108971 7.160987 2.511432 5.648299 6.179025 41 H 4.072609 4.328643 4.902460 10.587072 4.387706 42 H 6.988545 5.960146 8.262370 14.807789 6.902707 43 H 6.628558 5.918230 7.425753 14.614153 6.840092 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852761 2.959200 9.580332 6.575516 47 H 6.617592 7.836832 3.472902 10.541607 7.684863 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732614 4.781332 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280049 8.883221 8.850712 8.889016 9.228090 20 C 7.320538 5.299246 5.225586 4.916118 5.463735 21 C 8.294829 6.323214 6.462134 6.129663 6.763792 22 C 9.166004 7.399224 7.522831 7.323896 7.872013 23 C 9.168651 7.597674 7.555120 7.514636 7.902949 24 C 8.297188 6.772477 6.532922 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001414 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200961 4.366714 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526306 4.801460 5.821276 34 H 4.363968 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685921 5.840156 4.953272 5.697677 37 H 8.534409 6.468458 6.753675 6.299218 7.052526 38 H 9.997454 8.253897 8.482753 8.257866 8.857809 39 H 8.553815 7.242110 6.880425 7.045115 7.164638 40 H 6.797468 5.117067 4.578746 4.582206 4.736056 41 H 3.863158 3.802518 2.722929 3.875169 3.838198 42 H 5.318319 6.093917 5.431328 6.189493 6.109575 43 H 4.864506 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225928 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516003 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524011 12.809452 9.495017 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758227 7.926043 7.030342 8.799373 7.104480 33 H 5.676930 7.564179 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236388 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359455 5.080236 4.953286 9.799769 6.063459 45 H 2.558979 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532697 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849510 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989301 28 C 10.013380 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076651 7.824026 32 H 7.864032 8.295926 8.019443 7.269365 6.781769 33 H 9.012489 9.970223 10.029839 9.139206 8.090619 34 H 5.029981 5.920665 5.768061 4.661266 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568082 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009029 8.164340 8.484997 7.726755 6.498032 45 H 5.334270 6.431825 6.740006 6.042428 4.861759 46 H 6.414795 7.393734 7.255765 6.089315 4.861987 47 H 6.811165 7.960486 8.092408 7.110135 5.798315 48 H 7.818127 8.910502 8.888986 7.764519 6.488352 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973833 7.048265 33 H 3.029094 3.507968 3.875455 3.858537 3.417124 34 H 3.192600 3.612336 4.998950 5.878804 5.632112 35 H 2.761830 4.048047 5.009090 5.062271 4.101934 36 H 7.271823 8.290022 9.587001 10.019008 9.199507 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310588 39 H 8.075400 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907717 4.960107 4.030724 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984728 4.935569 0.000000 35 H 2.822147 7.099982 4.714191 3.478508 0.000000 36 H 7.829288 8.731071 8.488426 5.171716 5.219332 37 H 9.082421 8.324457 9.186722 5.558869 6.815403 38 H 10.966866 9.044789 10.806480 6.942928 8.936758 39 H 9.374395 7.322482 9.420368 4.961581 8.060692 40 H 7.073840 6.434586 7.515170 2.703146 5.604243 41 H 3.371245 5.057958 4.092991 3.176182 4.531401 42 H 3.392061 7.731035 4.620598 6.934213 6.071464 43 H 2.137768 7.852763 3.940807 6.552824 4.572770 44 H 2.797189 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613395 3.793151 2.552762 3.055525 46 H 4.260151 7.309916 6.158309 2.615796 3.063792 47 H 4.433394 8.529697 6.745955 3.862674 2.517371 48 H 3.079700 7.765086 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991792 7.243507 5.377673 42 H 11.087141 12.184155 13.834914 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188322 44 H 5.966163 7.011634 8.965312 8.253360 6.074648 45 H 4.771189 5.428182 7.243888 6.627323 4.575094 46 H 5.814047 6.860938 8.424835 6.308779 3.967852 47 H 5.432718 7.011898 8.900542 7.515433 5.117069 48 H 6.732092 8.111674 9.907496 8.018155 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956713 4.509639 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758836 4.400457 47 H 4.916998 6.925787 6.014494 4.911577 4.844839 48 H 3.563059 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717660727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173601382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.77D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 -0.000002969 -0.000001944 2 9 -0.000000548 -0.000001559 -0.000000888 3 9 0.000002041 0.000002645 0.000001343 4 8 0.000000586 0.000000717 0.000000546 5 7 -0.000001805 0.000000469 0.000000951 6 7 -0.000002565 0.000001655 0.000001322 7 7 -0.000002748 0.000002357 0.000001957 8 7 0.000000414 -0.000000855 -0.000000650 9 7 0.000000132 0.000001964 0.000001239 10 6 -0.000002710 0.000002105 0.000001851 11 6 -0.000002423 0.000001071 0.000001074 12 6 -0.000001351 -0.000000188 0.000000102 13 6 0.000000018 -0.000000231 -0.000000105 14 6 0.000000758 -0.000001264 -0.000000984 15 6 0.000002295 -0.000001244 -0.000001249 16 6 0.000000534 -0.000001595 -0.000001001 17 6 -0.000000296 -0.000002614 -0.000001439 18 6 0.000000064 -0.000001357 -0.000001088 19 6 0.000000121 0.000001338 0.000000898 20 6 0.000000015 -0.000000689 -0.000000521 21 6 -0.000000663 -0.000001124 -0.000000442 22 6 -0.000000847 -0.000000321 -0.000000075 23 6 0.000000144 0.000000683 0.000000317 24 6 0.000000818 0.000001096 0.000000511 25 6 0.000000772 0.000000432 0.000000129 26 6 0.000000525 0.000000164 -0.000000027 27 6 0.000001035 0.000001282 0.000000695 28 6 0.000001669 0.000001559 0.000000591 29 6 0.000001059 0.000000879 0.000000392 30 6 0.000000350 -0.000000180 -0.000000172 31 6 0.000000322 -0.000000597 -0.000000418 32 1 -0.000002990 0.000003050 0.000002514 33 1 -0.000002296 0.000000700 0.000000822 34 1 0.000000499 0.000000568 0.000000039 35 1 0.000000392 -0.000002002 -0.000001313 36 1 -0.000000782 -0.000003146 -0.000001873 37 1 -0.000001310 -0.000001924 -0.000000963 38 1 -0.000001239 -0.000000719 -0.000000214 39 1 0.000001388 0.000001940 0.000000974 40 1 0.000001346 0.000000700 0.000000240 41 1 0.000001471 0.000001848 0.000000903 42 1 0.000001384 0.000001159 0.000000457 43 1 0.000000180 -0.000000802 -0.000000550 44 1 -0.000001805 -0.000001039 -0.000000242 45 1 -0.000001702 -0.000000685 -0.000000166 46 1 0.000002696 -0.000000420 -0.000000763 47 1 0.000002736 -0.000001898 -0.000001713 48 1 0.000002592 -0.000000960 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000052 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= -9.09D-12 DEPred=-1.47D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.07997826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00003 -0.00003 -1.55482 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58890 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53999 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00003 -0.00003 -2.70910 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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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 0.000029 0.000004 NO Predicted change in Energy=-1.956604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984123 6.706136 2 9 0 -2.014575 10.796688 2.824241 3 9 0 2.463387 9.476717 0.053985 4 8 0 1.049181 8.394205 4.507034 5 7 0 1.083146 11.159720 5.095717 6 7 0 2.108395 10.875174 5.925227 7 7 0 2.701544 12.489209 4.454506 8 7 0 -0.529407 7.361516 6.476528 9 7 0 3.815049 4.264662 11.912760 10 6 0 3.051161 11.699278 5.502546 11 6 0 1.454777 12.114411 4.224616 12 6 0 -0.144499 10.404043 5.144505 13 6 0 -0.084157 9.167641 4.204674 14 6 0 -1.387675 8.321929 4.372471 15 6 0 -1.376582 7.099667 3.447251 16 6 0 -1.519661 7.874148 5.799958 17 6 0 -2.201432 7.296640 8.061833 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016174 4.736835 11.211175 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089856 6.417434 10.052382 22 6 0 0.857287 5.853066 10.892009 23 6 0 2.034611 5.316333 10.349438 24 6 0 2.251977 5.351378 8.964671 25 6 0 1.295259 5.915051 8.134227 26 6 0 0.062668 9.644586 2.768707 27 6 0 1.203439 9.323682 2.033162 28 6 0 1.350274 9.800746 0.738560 29 6 0 0.393799 10.599929 0.128329 30 6 0 -0.749703 10.926432 0.851598 31 6 0 -0.894283 10.448273 2.144981 32 1 0 4.024241 11.735285 5.973518 33 1 0 0.793918 12.501131 3.462023 34 1 0 0.850295 7.942223 5.352172 35 1 0 -2.242562 8.956613 4.125287 36 1 0 -2.739563 7.104293 8.979493 37 1 0 -0.985726 6.851941 10.484574 38 1 0 0.697487 5.832619 11.965090 39 1 0 3.164010 4.935082 8.549197 40 1 0 1.454716 5.937340 7.061548 41 1 0 1.972469 8.706357 2.480768 42 1 0 0.542958 10.955971 -0.885309 43 1 0 -1.530241 11.547968 0.425598 44 1 0 -0.974814 11.057164 4.873904 45 1 0 -0.276675 10.078848 6.177614 46 1 0 -0.498261 6.482905 3.650937 47 1 0 -2.273628 6.494584 3.601256 48 1 0 -1.346451 7.412670 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893037 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414154 3.858402 5.491504 2.827680 0.000000 6 N 5.917562 5.159569 6.045923 3.047689 1.349144 7 N 7.604059 5.269171 5.338203 4.416120 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351243 9 N 9.344872 12.619550 13.023941 8.918965 10.073589 10 C 7.198116 5.800833 5.913718 3.990296 2.080796 11 C 6.559117 3.966591 5.036753 3.752892 1.344753 12 C 4.052505 3.005824 5.794342 2.422951 1.442408 13 C 4.016694 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900300 2.441639 3.831593 15 C 3.744787 3.803044 5.648893 2.946743 5.025110 16 C 1.735309 4.200127 7.172803 2.922510 4.250358 17 C 1.714952 6.302192 9.520446 4.940418 5.874495 18 C 2.541750 6.310326 8.754660 4.026181 5.293004 19 C 8.184145 11.505255 12.134864 7.886122 9.076832 20 C 3.979980 7.583740 9.424506 4.683724 5.987613 21 C 4.700482 8.667666 10.763188 5.996326 6.959436 22 C 6.075092 9.888168 11.540068 6.874745 7.861844 23 C 6.759628 10.151787 11.112560 6.676680 7.915304 24 C 6.290321 9.249851 9.821581 5.529561 7.076144 25 C 4.973021 7.936077 8.907317 4.400373 6.064988 26 C 5.254784 2.375997 3.627857 2.357634 2.958375 27 C 6.423553 3.626454 2.351176 2.647218 3.572779 28 C 7.602477 4.082177 1.346350 4.033659 4.571978 29 C 7.848388 3.620348 2.355913 4.946493 5.046138 30 C 6.926494 2.346925 3.614112 4.796913 4.628856 31 C 5.593854 1.355670 4.073099 3.684500 3.622599 32 H 7.992773 6.875042 6.525202 4.707905 3.122795 33 H 6.729574 3.346569 4.852724 4.245473 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236090 35 H 2.858917 2.265078 6.244355 3.361191 4.105575 36 H 2.451070 7.214327 10.600178 6.001779 6.792887 37 H 4.426911 8.677573 11.295266 6.500032 7.202568 38 H 6.776694 10.749530 12.580631 7.893543 8.701439 39 H 7.115676 9.692847 9.658465 5.725131 7.416377 40 H 4.911200 7.321476 7.915210 3.567378 5.592478 41 H 6.561698 4.514862 2.593015 2.248478 3.694299 42 H 8.887208 4.508560 2.599714 5.991349 6.008826 43 H 7.368384 2.559783 4.514116 5.766954 5.365682 44 H 4.108983 2.313021 6.127859 3.364892 2.072419 45 H 3.472623 3.844568 6.735676 2.717858 2.046436 46 H 4.221848 4.646650 5.538261 2.603948 5.144009 47 H 3.518534 4.379379 6.626882 3.933199 5.938421 48 H 4.646035 3.475291 4.927534 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428061 6.389119 0.000000 9 N 9.080864 11.158343 7.616917 0.000000 10 C 1.321595 1.358164 5.708352 9.846212 0.000000 11 C 2.203407 1.322025 5.621219 11.238194 2.086596 12 C 2.430437 3.594993 3.343562 9.958880 3.466708 13 C 3.268525 4.342276 2.936265 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156389 10.327396 6.707127 16 C 4.710057 6.397468 1.304278 8.879970 5.967619 17 C 5.995465 8.000922 2.305009 7.760192 7.315935 18 C 5.206116 7.320015 1.376169 6.856138 6.510255 19 C 8.151350 10.288384 6.471242 1.163345 9.003626 20 C 5.573463 7.803248 2.454857 5.389481 6.795768 21 C 6.460430 8.717487 3.724410 4.831533 7.646232 22 C 7.173267 9.427678 4.867731 3.509034 8.248490 23 C 7.104913 9.308338 5.075076 2.592286 8.078844 24 C 6.306438 8.455313 4.238822 3.509326 7.274671 25 C 5.490326 7.664041 2.858257 4.832229 6.592891 26 C 3.957646 4.230539 4.394417 11.253339 4.541665 27 C 4.286519 4.257674 5.157166 11.402660 4.592837 28 C 5.350762 4.781425 6.512090 12.711651 5.403055 29 C 6.051415 5.254605 7.186046 13.809901 6.095272 30 C 5.823493 5.228225 6.663107 13.695454 6.056003 31 C 4.846502 4.735958 5.331369 12.482962 5.329613 32 H 2.100616 2.150657 6.333923 9.546128 1.081664 33 H 3.230938 2.150396 6.103611 12.181199 3.146720 34 H 3.242439 4.990792 1.872158 8.084277 4.356820 35 H 5.084436 6.085376 3.317765 10.924915 6.119032 36 H 6.859357 8.892607 3.348997 7.722078 8.169181 37 H 6.822583 9.040822 4.065996 5.637479 8.038267 38 H 7.993621 10.234027 5.828131 3.490046 9.040019 39 H 6.579075 8.604952 4.881073 3.490969 7.419512 40 H 5.108887 7.160882 2.511428 5.648299 6.178920 41 H 4.072658 4.328644 4.902457 10.587079 4.387743 42 H 6.988600 5.960197 8.262368 14.807794 6.902773 43 H 6.628593 5.918280 7.425753 14.614156 6.840142 44 H 3.262603 3.967651 4.052728 10.891573 4.125042 45 H 2.527131 4.201038 2.745381 9.134488 3.762445 46 H 5.590981 6.852748 2.959205 9.580342 6.575514 47 H 6.617593 7.836829 3.472905 10.541615 7.684862 48 H 6.029067 6.810071 4.157572 11.271068 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324480 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811071 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953143 2.505739 1.501882 2.481033 17 C 7.162613 4.732624 4.781336 3.914692 4.691859 18 C 6.619165 4.331641 4.226600 3.661971 4.345315 19 C 10.280009 8.883219 8.850714 8.889019 9.228097 20 C 7.320516 5.299248 5.225588 4.916120 5.463738 21 C 8.294836 6.323235 6.462148 6.129668 6.763790 22 C 9.166000 7.399241 7.522843 7.323900 7.872013 23 C 9.168616 7.597673 7.555122 7.514638 7.902955 24 C 8.297124 6.772458 6.532913 6.569593 6.831169 25 C 7.330932 5.582328 5.284270 5.209799 5.523566 26 C 3.187110 2.502821 1.520209 2.534754 3.001412 27 C 3.557219 3.558733 2.529371 3.631770 3.688143 28 C 4.185278 4.691553 3.804255 4.784200 4.697720 29 C 4.494318 5.048778 4.347008 5.135725 5.138222 30 C 4.200986 4.366717 3.844401 4.425719 4.666318 31 C 3.552320 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157571 6.595695 7.552474 33 H 1.080664 2.847657 3.526287 4.801458 5.821263 34 H 4.363936 2.663325 1.921354 2.472348 3.049198 35 H 4.863319 2.745128 2.170149 1.093048 2.158218 36 H 8.081004 5.685933 5.840161 4.953271 5.697670 37 H 8.534444 6.468495 6.753698 6.299225 7.052521 38 H 9.997467 8.253923 8.482771 8.257872 8.857808 39 H 8.553727 7.242078 6.880409 7.045113 7.164653 40 H 6.797381 5.117028 4.578723 4.582203 4.736073 41 H 3.863138 3.802524 2.722930 3.875164 3.838188 42 H 5.318339 6.093922 5.431328 6.189489 6.109566 43 H 4.864538 5.049449 4.694522 5.099555 5.379720 44 H 2.728051 1.090511 2.193499 2.811299 4.225937 45 H 3.309931 1.091117 2.181709 2.753113 4.188102 46 H 5.988098 4.210845 2.772348 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715647 10.202180 6.705162 27 C 4.868796 7.214355 6.516003 10.419265 7.308581 28 C 6.129115 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977050 8.524011 12.809457 9.495018 30 C 5.864771 8.201853 7.933826 12.641747 9.044878 31 C 4.513986 6.830122 6.574572 11.406492 7.713098 32 H 6.758205 7.926010 7.030299 8.799292 7.104423 33 H 5.676932 7.564198 7.156227 11.192500 8.008394 34 H 2.412848 4.131837 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824482 2.746885 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673096 3.409006 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766928 4.026870 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236387 9.647094 6.839884 42 H 7.644922 10.048569 9.603979 13.824593 10.567639 43 H 6.510055 8.765636 8.639024 13.542160 9.826067 44 H 3.359467 5.080258 4.953300 9.799772 6.063468 45 H 2.558973 3.872422 3.486082 8.044668 4.415517 46 H 2.756285 4.797807 4.168874 8.518052 5.050301 47 H 2.702953 4.532687 4.421025 9.433056 5.596886 48 H 3.435156 5.726852 5.396925 10.189368 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968042 8.999726 8.949291 7.849502 6.649625 27 C 8.627096 9.520723 9.268772 8.057571 6.989291 28 C 10.013394 10.905032 10.627664 9.395682 8.354492 29 C 10.780260 11.773034 11.622380 10.444187 9.319608 30 C 10.267468 11.363596 11.376932 10.291418 9.073725 31 C 8.911888 10.034660 10.110803 9.076644 7.824018 32 H 7.863998 8.295881 8.019367 7.269263 6.781675 33 H 9.012505 9.970229 10.029811 9.139149 8.090567 34 H 5.029994 5.920676 5.768064 4.661259 3.470914 35 H 6.797943 8.064092 8.383668 7.524509 6.151330 36 H 2.940036 4.261527 5.278853 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174454 8.951753 8.568086 7.305821 6.341262 42 H 11.858831 12.839145 12.658992 11.460991 10.359964 43 H 11.003275 12.152282 12.248431 11.207974 9.956714 44 H 7.009057 8.164362 8.485001 7.726743 6.498019 45 H 5.334293 6.431844 6.740008 6.042412 4.861740 46 H 6.414794 7.393736 7.255773 6.089329 4.862001 47 H 6.811156 7.960481 8.092414 7.110151 5.798330 48 H 7.818127 8.910504 8.888993 7.764530 6.488361 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507803 5.412870 6.188484 6.973907 7.048323 33 H 3.029070 3.507925 3.875418 3.858521 3.417129 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271826 8.290023 9.587002 10.019009 9.199509 37 H 8.272400 9.073496 10.446872 11.099654 10.461903 38 H 9.975348 10.539768 11.925064 12.764341 12.310606 39 H 8.075383 8.097059 9.379252 10.520246 10.510303 40 H 5.840373 6.067546 7.410600 8.422280 8.265227 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465143 5.683978 6.108593 5.413742 46 H 3.330044 3.685511 4.786135 5.491304 5.257799 47 H 4.009230 4.748969 5.679647 6.002520 5.433621 48 H 2.665099 3.207606 3.966961 4.283593 3.886034 31 32 33 34 35 31 C 0.000000 32 H 6.364430 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428308 4.984709 4.935533 0.000000 35 H 2.822148 7.099985 4.714206 3.478505 0.000000 36 H 7.829292 8.731037 8.488452 5.171718 5.219331 37 H 9.082443 8.324448 9.186768 5.558888 6.815410 38 H 10.966884 9.044761 10.806503 6.942944 8.936763 39 H 9.374380 7.322355 9.420285 4.961566 8.060689 40 H 7.073821 6.434472 7.515090 2.703117 5.604239 41 H 3.371245 5.058011 4.092939 3.176183 4.531397 42 H 3.392061 7.731117 4.620585 6.934213 6.071460 43 H 2.137768 7.852820 3.940827 6.552823 4.572770 44 H 2.797187 5.163288 2.684560 3.641788 2.565137 45 H 4.096345 4.613384 3.793159 2.552760 3.055515 46 H 4.260150 7.309918 6.158283 2.615800 3.063792 47 H 4.433394 8.529697 6.745949 3.862676 2.517371 48 H 3.079700 7.765105 5.621455 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726971 2.462550 0.000000 39 H 6.304189 4.963904 4.307857 0.000000 40 H 4.757338 4.302251 4.962770 2.477763 0.000000 41 H 8.185554 8.732165 9.991813 7.243489 5.377646 42 H 11.087141 12.184178 13.834934 11.494822 9.443013 43 H 9.714825 11.114503 13.068584 11.478638 9.188305 44 H 5.966187 7.011679 8.965344 8.253334 6.074619 45 H 4.771197 5.428222 7.243917 6.627296 4.575056 46 H 5.814040 6.860934 8.424834 6.308798 3.967874 47 H 5.432704 7.011881 8.900531 7.515456 5.117098 48 H 6.732085 8.111672 9.907497 8.018168 5.634705 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509636 0.000000 45 H 4.539720 7.164219 6.067572 1.773178 0.000000 46 H 3.523853 6.455229 6.092837 4.758844 4.400455 47 H 4.916988 6.925777 6.014492 4.911587 4.844832 48 H 3.563050 5.188488 4.586296 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715842646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171783821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3027 2457. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000003060 -0.000001832 2 9 -0.000000445 -0.000001614 -0.000000964 3 9 0.000002209 0.000002634 0.000001241 4 8 0.000000651 0.000000795 0.000000168 5 7 -0.000002235 0.000000923 0.000000698 6 7 -0.000001941 0.000001218 0.000001247 7 7 -0.000002850 0.000002006 0.000001771 8 7 0.000000390 -0.000000919 -0.000000617 9 7 0.000000065 0.000001972 0.000001168 10 6 -0.000002742 0.000002450 0.000002157 11 6 -0.000002404 0.000001163 0.000001287 12 6 -0.000001481 -0.000000525 -0.000000038 13 6 0.000000268 -0.000000073 -0.000000166 14 6 0.000000744 -0.000001325 -0.000000938 15 6 0.000002305 -0.000001015 -0.000001026 16 6 0.000000261 -0.000001685 -0.000001200 17 6 -0.000000439 -0.000002494 -0.000001664 18 6 0.000000020 -0.000001425 -0.000000744 19 6 0.000000256 0.000001336 0.000000982 20 6 0.000000032 -0.000000686 -0.000000335 21 6 -0.000000735 -0.000000999 -0.000000735 22 6 -0.000000556 -0.000000448 -0.000000154 23 6 -0.000000087 0.000000741 0.000000472 24 6 0.000000777 0.000001082 0.000000485 25 6 0.000000715 0.000000384 0.000000117 26 6 0.000000483 0.000000211 0.000000085 27 6 0.000001314 0.000001252 0.000000494 28 6 0.000001252 0.000001617 0.000000933 29 6 0.000001189 0.000000877 0.000000296 30 6 0.000000560 -0.000000237 -0.000000253 31 6 -0.000000008 -0.000000468 -0.000000299 32 1 -0.000003003 0.000003061 0.000002462 33 1 -0.000002283 0.000000704 0.000000897 34 1 0.000000621 0.000000324 0.000000355 35 1 0.000000313 -0.000001960 -0.000001343 36 1 -0.000000613 -0.000003160 -0.000001886 37 1 -0.000001283 -0.000001870 -0.000000975 38 1 -0.000001218 -0.000000685 -0.000000207 39 1 0.000001376 0.000001894 0.000000994 40 1 0.000001314 0.000000706 0.000000179 41 1 0.000001443 0.000001851 0.000000922 42 1 0.000001353 0.000001155 0.000000521 43 1 0.000000135 -0.000000805 -0.000000534 44 1 -0.000001859 -0.000001004 -0.000000400 45 1 -0.000001717 -0.000000558 -0.000000016 46 1 0.000002721 -0.000000434 -0.000000771 47 1 0.000002714 -0.000001957 -0.000001737 48 1 0.000002603 -0.000000948 -0.000001096 ------------------------------------------------------------------- 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 0.000000251 RMS 0.000000055 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= -7.28D-12 DEPred=-1.96D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.69429325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.207146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706141 2 9 0 -2.014573 10.796674 2.824239 3 9 0 2.463415 9.476741 0.054008 4 8 0 1.049185 8.394198 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108410 10.875178 5.925184 7 7 0 2.701499 12.489251 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264638 11.912756 10 6 0 3.051153 11.699303 5.502496 11 6 0 1.454731 12.114443 4.224617 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874141 5.799959 17 6 0 -2.201430 7.296648 8.061838 18 6 0 -0.888156 7.035743 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853092 10.892014 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251951 5.351327 8.964667 25 6 0 1.295236 5.915005 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800759 0.738576 29 6 0 0.393819 10.599938 0.128342 30 6 0 -0.749690 10.926431 0.851604 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024246 11.735313 5.973443 33 1 0 0.793847 12.501170 3.462050 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104307 8.979502 37 1 0 -0.985693 6.852004 10.484582 38 1 0 0.697516 5.832673 11.965098 39 1 0 3.163968 4.934999 8.549190 40 1 0 1.454677 5.937268 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542983 10.955985 -0.885294 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057147 4.873912 45 1 0 -0.276665 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601253 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858390 5.491481 2.827693 0.000000 6 N 5.917577 5.159556 6.045856 3.047680 1.349144 7 N 7.604053 5.269141 5.338171 4.416147 2.190412 8 N 2.553796 5.229275 7.394593 2.727142 4.351261 9 N 9.344871 12.619550 13.023933 8.918961 10.073616 10 C 7.198126 5.800809 5.913649 3.990305 2.080797 11 C 6.559100 3.966566 5.036755 3.752925 1.344753 12 C 4.052494 3.005827 5.794334 2.422953 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803039 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076858 20 C 3.979980 7.583738 9.424505 4.683723 5.987630 21 C 4.700483 8.667653 10.763173 5.996311 6.959427 22 C 6.075093 9.888157 11.540052 6.874732 7.861842 23 C 6.759627 10.151786 11.112555 6.676678 7.915329 24 C 6.290318 9.249859 9.821589 5.529572 7.076194 25 C 4.973019 7.936086 8.907328 4.400387 6.065039 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423555 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848390 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992793 6.875017 6.525109 4.707906 3.122795 33 H 6.729543 3.346541 4.852771 4.245518 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214322 10.600180 6.001776 6.792885 37 H 4.426913 8.677550 11.295242 6.500009 7.202535 38 H 6.776696 10.749514 12.580608 7.893524 8.701423 39 H 7.115673 9.692863 9.658484 5.725151 7.416446 40 H 4.911194 7.321493 7.915236 3.567410 5.592553 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008799 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108958 2.313025 6.127858 3.364893 2.072417 45 H 3.472621 3.844578 6.735666 2.717857 2.046437 46 H 4.221856 4.646646 5.538276 2.603945 5.144014 47 H 3.518548 4.379373 6.626897 3.933198 5.938422 48 H 4.646043 3.475286 4.927549 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389149 0.000000 9 N 9.080905 11.158409 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846279 0.000000 11 C 2.203407 1.322025 5.621240 11.238238 2.086595 12 C 2.430439 3.594993 3.343565 9.958882 3.466709 13 C 3.268513 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704366 6.833219 3.156385 10.327388 6.707124 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995489 8.000929 2.305009 7.760191 7.315958 18 C 5.206146 7.320039 1.376169 6.856137 6.510290 19 C 8.151392 10.288448 6.471241 1.163345 9.003692 20 C 5.573499 7.803287 2.454856 5.389480 6.795815 21 C 6.460443 8.717496 3.724406 4.831534 7.646253 22 C 7.173285 9.427698 4.867728 3.509035 8.248520 23 C 7.104955 9.308396 5.075074 2.592286 8.078906 24 C 6.306504 8.455402 4.238822 3.509326 7.274762 25 C 5.490393 7.664123 2.858258 4.832229 6.592977 26 C 3.957613 4.230524 4.394417 11.253336 4.541634 27 C 4.286468 4.257658 5.157168 11.402653 4.592791 28 C 5.350703 4.781390 6.512092 12.711644 5.402992 29 C 6.051361 5.254557 7.186048 13.809895 6.095208 30 C 5.823451 5.228178 6.663108 13.695450 6.055951 31 C 4.846471 4.735925 5.331369 12.482960 5.329576 32 H 2.100616 2.150656 6.333962 9.546215 1.081664 33 H 3.230938 2.150395 6.103626 12.181236 3.146720 34 H 3.242448 4.990827 1.872160 8.084272 4.356844 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859381 8.892611 3.348997 7.722076 8.169204 37 H 6.822574 9.040800 4.065990 5.637481 8.038260 38 H 7.993625 10.234029 5.828127 3.490047 9.040033 39 H 6.579159 8.605070 4.881075 3.490968 7.419628 40 H 5.108975 7.160992 2.511432 5.648299 6.179030 41 H 4.072605 4.328643 4.902460 10.587071 4.387703 42 H 6.988542 5.960143 8.262370 14.807788 6.902703 43 H 6.628556 5.918228 7.425753 14.614153 6.840090 44 H 3.262610 3.967644 4.052721 10.891571 4.125043 45 H 2.527144 4.201040 2.745387 9.134485 3.762454 46 H 5.590973 6.852762 2.959200 9.580332 6.575516 47 H 6.617592 7.836832 3.472902 10.541607 7.684863 48 H 6.029049 6.810065 4.157568 11.271059 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345316 19 C 10.280050 8.883221 8.850711 8.889016 9.228090 20 C 7.320538 5.299246 5.225585 4.916118 5.463735 21 C 8.294829 6.323212 6.462133 6.129663 6.763792 22 C 9.166003 7.399223 7.522830 7.323896 7.872013 23 C 9.168653 7.597674 7.555120 7.514636 7.902949 24 C 8.297191 6.772478 6.532922 6.569593 6.831158 25 C 7.330995 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804254 4.784205 4.697731 29 C 4.494299 5.048773 4.347008 5.135729 5.138231 30 C 4.200960 4.366714 3.844401 4.425721 4.666322 31 C 3.552301 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526308 4.801460 5.821277 34 H 4.363970 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685921 5.840156 4.953272 5.697677 37 H 8.534407 6.468455 6.753674 6.299217 7.052526 38 H 9.997453 8.253895 8.482752 8.257865 8.857810 39 H 8.553820 7.242111 6.880426 7.045115 7.164638 40 H 6.797472 5.117069 4.578748 4.582207 4.736055 41 H 3.863159 3.802518 2.722929 3.875170 3.838198 42 H 5.318318 6.093916 5.431328 6.189493 6.109575 43 H 4.864504 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193496 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988116 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451252 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516003 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577129 8.977049 8.524011 12.809452 9.495017 30 C 5.864772 8.201851 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758228 7.926045 7.030344 8.799376 7.104483 33 H 5.676930 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236388 9.647088 6.839883 42 H 7.644925 10.048569 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359455 5.080235 4.953286 9.799769 6.063458 45 H 2.558979 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168874 8.518042 5.050298 47 H 2.702955 4.532698 4.421028 9.433050 5.596886 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520709 9.268768 8.057580 6.989302 28 C 10.013379 10.905017 10.627660 9.395691 8.354502 29 C 10.780246 11.773020 11.622376 10.444196 9.319619 30 C 10.267454 11.363583 11.376929 10.291425 9.073735 31 C 8.911874 10.034648 10.110800 9.076652 7.824027 32 H 7.864033 8.295928 8.019446 7.269370 6.781774 33 H 9.012488 9.970222 10.029840 9.139208 8.090622 34 H 5.029981 5.920664 5.768061 4.661267 3.470925 35 H 6.797938 8.064088 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305830 6.341274 42 H 11.858816 12.839132 12.658989 11.461000 10.359974 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009028 8.164338 8.484996 7.726755 6.498032 45 H 5.334268 6.431824 6.740005 6.042428 4.861760 46 H 6.414795 7.393734 7.255765 6.089315 4.861987 47 H 6.811165 7.960487 8.092409 7.110135 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507765 5.412810 6.188404 6.973828 7.048261 33 H 3.029095 3.507970 3.875457 3.858538 3.417125 34 H 3.192600 3.612336 4.998950 5.878804 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101935 36 H 7.271822 8.290022 9.587001 10.019008 9.199507 37 H 8.272376 9.073471 10.446848 11.099630 10.461880 38 H 9.975328 10.539747 11.925042 12.764320 12.310586 39 H 8.075401 8.097078 9.379271 10.520264 10.510319 40 H 5.840396 6.067572 7.410624 8.422303 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960107 4.030724 45 H 3.453170 4.465137 5.683971 6.108590 5.413743 46 H 3.330047 3.685520 4.786146 5.491313 5.257803 47 H 4.009232 4.748978 5.679658 6.002529 5.433625 48 H 2.665100 3.207615 3.966973 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364387 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984729 4.935571 0.000000 35 H 2.822147 7.099982 4.714190 3.478508 0.000000 36 H 7.829288 8.731074 8.488425 5.171716 5.219332 37 H 9.082420 8.324457 9.186719 5.558868 6.815402 38 H 10.966865 9.044791 10.806478 6.942927 8.936758 39 H 9.374396 7.322488 9.420372 4.961582 8.060693 40 H 7.073841 6.434592 7.515175 2.703147 5.604243 41 H 3.371245 5.057954 4.092994 3.176182 4.531401 42 H 3.392061 7.731030 4.620599 6.934213 6.071464 43 H 2.137768 7.852760 3.940806 6.552824 4.572770 44 H 2.797189 5.163291 2.684540 3.641789 2.565126 45 H 4.096348 4.613395 3.793150 2.552762 3.055525 46 H 4.260150 7.309915 6.158311 2.615796 3.063792 47 H 4.433394 8.529697 6.745955 3.862674 2.517372 48 H 3.079700 7.765084 5.621470 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243508 5.377675 42 H 11.087141 12.184154 13.834912 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478654 9.188323 44 H 5.966163 7.011631 8.965310 8.253361 6.074649 45 H 4.771189 5.428179 7.243886 6.627324 4.575096 46 H 5.814048 6.860939 8.424836 6.308779 3.967851 47 H 5.432718 7.011899 8.900543 7.515432 5.117068 48 H 6.732092 8.111674 9.907496 8.018155 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956713 4.509639 0.000000 45 H 4.539710 7.164214 6.067575 1.773178 0.000000 46 H 3.523865 6.455239 6.092838 4.758836 4.400457 47 H 4.916999 6.925788 6.014494 4.911577 4.844840 48 H 3.563060 5.188499 4.586298 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717768506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173709126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2400 589. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000210 -0.000002992 -0.000001898 2 9 -0.000000591 -0.000001551 -0.000000856 3 9 0.000001999 0.000002655 0.000001376 4 8 0.000000611 0.000000698 0.000000562 5 7 -0.000001940 0.000000361 0.000000954 6 7 -0.000002533 0.000001627 0.000001446 7 7 -0.000002740 0.000002220 0.000002171 8 7 0.000000579 -0.000000885 -0.000000684 9 7 0.000000180 0.000001940 0.000001282 10 6 -0.000002653 0.000002298 0.000001582 11 6 -0.000002257 0.000001212 0.000001007 12 6 -0.000001392 -0.000000201 0.000000097 13 6 0.000000017 -0.000000273 -0.000000056 14 6 0.000000785 -0.000001275 -0.000001004 15 6 0.000002287 -0.000001273 -0.000001269 16 6 0.000000392 -0.000001518 -0.000001051 17 6 -0.000000307 -0.000002602 -0.000001470 18 6 -0.000000081 -0.000001358 -0.000000970 19 6 -0.000000046 0.000001429 0.000000755 20 6 0.000000029 -0.000000689 -0.000000518 21 6 -0.000000662 -0.000001132 -0.000000386 22 6 -0.000000822 -0.000000328 -0.000000097 23 6 0.000000237 0.000000633 0.000000366 24 6 0.000000838 0.000001075 0.000000596 25 6 0.000000808 0.000000422 0.000000113 26 6 0.000000523 0.000000157 -0.000000023 27 6 0.000001070 0.000001278 0.000000659 28 6 0.000001699 0.000001572 0.000000537 29 6 0.000001052 0.000000863 0.000000437 30 6 0.000000371 -0.000000182 -0.000000203 31 6 0.000000324 -0.000000572 -0.000000474 32 1 -0.000003048 0.000003017 0.000002511 33 1 -0.000002340 0.000000697 0.000000809 34 1 0.000000466 0.000000593 0.000000021 35 1 0.000000389 -0.000001990 -0.000001311 36 1 -0.000000765 -0.000003135 -0.000001910 37 1 -0.000001300 -0.000001918 -0.000000971 38 1 -0.000001243 -0.000000704 -0.000000227 39 1 0.000001368 0.000001940 0.000000962 40 1 0.000001341 0.000000691 0.000000223 41 1 0.000001472 0.000001846 0.000000912 42 1 0.000001385 0.000001158 0.000000462 43 1 0.000000183 -0.000000806 -0.000000544 44 1 -0.000001809 -0.000001028 -0.000000240 45 1 -0.000001701 -0.000000709 -0.000000145 46 1 0.000002703 -0.000000421 -0.000000757 47 1 0.000002740 -0.000001887 -0.000001708 48 1 0.000002592 -0.000000953 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 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 0.000000247 RMS 0.000000054 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= 1.09D-11 DEPred=-2.21D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.03683312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.342148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706137 2 9 0 -2.014575 10.796684 2.824240 3 9 0 2.463394 9.476724 0.053990 4 8 0 1.049182 8.394204 4.507035 5 7 0 1.083143 11.159722 5.095715 6 7 0 2.108397 10.875175 5.925219 7 7 0 2.701534 12.489218 4.454503 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815047 4.264656 11.912759 10 6 0 3.051158 11.699283 5.502537 11 6 0 1.454767 12.114417 4.224617 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387675 8.321926 4.372470 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519661 7.874147 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888155 7.035746 7.764556 19 6 0 3.016172 4.736830 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089851 6.417443 10.052383 22 6 0 0.857291 5.853074 10.892010 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251970 5.351364 8.964670 25 6 0 1.295253 5.915039 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323684 2.033164 28 6 0 1.350278 9.800749 0.738564 29 6 0 0.393804 10.599931 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894282 10.448271 2.144982 32 1 0 4.024240 11.735291 5.973505 33 1 0 0.793903 12.501139 3.462029 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104298 8.979495 37 1 0 -0.985717 6.851959 10.484576 38 1 0 0.697496 5.832635 11.965092 39 1 0 3.163999 4.935060 8.549195 40 1 0 1.454705 5.937321 7.061546 41 1 0 1.972473 8.706360 2.480771 42 1 0 0.542963 10.955974 -0.885306 43 1 0 -1.530239 11.547967 0.425598 44 1 0 -0.974817 11.057160 4.873905 45 1 0 -0.276674 10.078847 6.177615 46 1 0 -0.498258 6.482903 3.650938 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346448 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414151 3.858400 5.491500 2.827682 0.000000 6 N 5.917563 5.159567 6.045909 3.047687 1.349144 7 N 7.604056 5.269166 5.338197 4.416125 2.190412 8 N 2.553796 5.229276 7.394590 2.727141 4.351247 9 N 9.344872 12.619550 13.023940 8.918964 10.073595 10 C 7.198116 5.800828 5.913704 3.990298 2.080796 11 C 6.559112 3.966587 5.036753 3.752898 1.344753 12 C 4.052501 3.005825 5.794340 2.422951 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744789 3.803043 5.648896 2.946743 5.025110 16 C 1.735309 4.200126 7.172804 2.922510 4.250359 17 C 1.714952 6.302190 9.520447 4.940417 5.874493 18 C 2.541750 6.310325 8.754660 4.026180 5.293005 19 C 8.184145 11.505255 12.134863 7.886121 9.076837 20 C 3.979980 7.583740 9.424506 4.683724 5.987616 21 C 4.700482 8.667662 10.763184 5.996321 6.959431 22 C 6.075092 9.888165 11.540064 6.874741 7.861841 23 C 6.759628 10.151787 11.112559 6.676679 7.915309 24 C 6.290320 9.249854 9.821583 5.529564 7.076156 25 C 4.973021 7.936080 8.907320 4.400377 6.065000 26 C 5.254783 2.375997 3.627857 2.357634 2.958372 27 C 6.423553 3.626454 2.351176 2.647218 3.572776 28 C 7.602478 4.082177 1.346350 4.033659 4.571973 29 C 7.848388 3.620348 2.355913 4.946493 5.046133 30 C 6.926493 2.346925 3.614112 4.796913 4.628852 31 C 5.593852 1.355670 4.073099 3.684500 3.622595 32 H 7.992775 6.875037 6.525184 4.707905 3.122795 33 H 6.729566 3.346564 4.852733 4.245482 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236094 35 H 2.858917 2.265077 6.244356 3.361191 4.105575 36 H 2.451071 7.214325 10.600179 6.001778 6.792884 37 H 4.426912 8.677566 11.295259 6.500026 7.202557 38 H 6.776694 10.749525 12.580625 7.893538 8.701432 39 H 7.115675 9.692852 9.658471 5.725136 7.416394 40 H 4.911198 7.321481 7.915217 3.567387 5.592497 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008821 43 H 7.368383 2.559783 4.514116 5.766954 5.365677 44 H 4.108977 2.313022 6.127859 3.364892 2.072418 45 H 3.472621 3.844570 6.735674 2.717858 2.046436 46 H 4.221851 4.646650 5.538265 2.603948 5.144010 47 H 3.518538 4.379378 6.626885 3.933199 5.938421 48 H 4.646038 3.475290 4.927537 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428066 6.389125 0.000000 9 N 9.080872 11.158356 7.616916 0.000000 10 C 1.321595 1.358164 5.708358 9.846225 0.000000 11 C 2.203407 1.322025 5.621223 11.238203 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268523 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019267 5.690942 15 C 5.704372 6.833217 3.156388 10.327394 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995468 8.000921 2.305009 7.760192 7.315937 18 C 5.206121 7.320019 1.376169 6.856138 6.510261 19 C 8.151358 10.288397 6.471242 1.163345 9.003638 20 C 5.573469 7.803255 2.454857 5.389481 6.795777 21 C 6.460429 8.717485 3.724409 4.831534 7.646233 22 C 7.173267 9.427679 4.867731 3.509034 8.248492 23 C 7.104921 9.308349 5.075075 2.592286 8.078856 24 C 6.306453 8.455333 4.238822 3.509326 7.274691 25 C 5.490342 7.664059 2.858257 4.832229 6.592910 26 C 3.957640 4.230537 4.394417 11.253339 4.541659 27 C 4.286509 4.257671 5.157166 11.402658 4.592828 28 C 5.350751 4.781418 6.512091 12.711650 5.403042 29 C 6.051404 5.254596 7.186046 13.809900 6.095260 30 C 5.823485 5.228216 6.663107 13.695453 6.055994 31 C 4.846496 4.735952 5.331369 12.482962 5.329606 32 H 2.100616 2.150656 6.333930 9.546145 1.081663 33 H 3.230938 2.150396 6.103614 12.181206 3.146720 34 H 3.242441 4.990799 1.872158 8.084276 4.356825 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859359 8.892606 3.348997 7.722078 8.169183 37 H 6.822575 9.040812 4.065995 5.637479 8.038260 38 H 7.993617 10.234023 5.828130 3.490046 9.040017 39 H 6.579096 8.604980 4.881073 3.490969 7.419540 40 H 5.108909 7.160908 2.511429 5.648299 6.178947 41 H 4.072647 4.328644 4.902458 10.587077 4.387735 42 H 6.988589 5.960187 8.262368 14.807793 6.902760 43 H 6.628586 5.918271 7.425753 14.614156 6.840132 44 H 3.262605 3.967650 4.052726 10.891573 4.125042 45 H 2.527134 4.201039 2.745382 9.134487 3.762447 46 H 5.590980 6.852751 2.959203 9.580339 6.575515 47 H 6.617592 7.836830 3.472904 10.541612 7.684863 48 H 6.029063 6.810070 4.157571 11.271065 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732620 4.781334 3.914692 4.691861 18 C 6.619166 4.331640 4.226599 3.661971 4.345315 19 C 10.280017 8.883219 8.850714 8.889018 9.228095 20 C 7.320520 5.299247 5.225587 4.916120 5.463737 21 C 8.294831 6.323228 6.462144 6.129667 6.763791 22 C 9.165998 7.399236 7.522839 7.323899 7.872013 23 C 9.168623 7.597674 7.555122 7.514638 7.902953 24 C 8.297139 6.772464 6.532916 6.569593 6.831166 25 C 7.330946 5.582334 5.284273 5.209799 5.523563 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557221 3.558732 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784201 4.697723 29 C 4.494315 5.048777 4.347008 5.135726 5.138224 30 C 4.200981 4.366717 3.844401 4.425720 4.666319 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526292 4.801458 5.821266 34 H 4.363943 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081000 5.685929 5.840160 4.953271 5.697672 37 H 8.534432 6.468484 6.753692 6.299223 7.052523 38 H 9.997461 8.253915 8.482766 8.257870 8.857808 39 H 8.553749 7.242087 6.880414 7.045114 7.164648 40 H 6.797403 5.117040 4.578730 4.582204 4.736068 41 H 3.863143 3.802523 2.722930 3.875165 3.838190 42 H 5.318335 6.093921 5.431328 6.189490 6.109568 43 H 4.864532 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181710 2.753115 4.188103 46 H 5.988102 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758209 7.926014 7.030307 8.799308 7.104434 33 H 5.676931 7.564193 7.156227 11.192507 8.008396 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765635 8.639023 13.542159 9.826066 44 H 3.359464 5.080252 4.953297 9.799772 6.063466 45 H 2.558973 3.872419 3.486080 8.044668 4.415516 46 H 2.756285 4.797809 4.168873 8.518049 5.050300 47 H 2.702954 4.532690 4.421026 9.433054 5.596886 48 H 3.435156 5.726854 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999723 8.949291 7.849505 6.649628 27 C 8.627092 9.520719 9.268772 8.057574 6.989294 28 C 10.013390 10.905028 10.627663 9.395685 8.354495 29 C 10.780257 11.773030 11.622379 10.444190 9.319611 30 C 10.267464 11.363592 11.376932 10.291420 9.073728 31 C 8.911885 10.034657 10.110802 9.076646 7.824020 32 H 7.864001 8.295886 8.019382 7.269287 6.781697 33 H 9.012499 9.970225 10.029817 9.139162 8.090580 34 H 5.029990 5.920673 5.768063 4.661262 3.470917 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084694 41 H 8.174450 8.951749 8.568085 7.305824 6.341265 42 H 11.858827 12.839142 12.658992 11.460994 10.359967 43 H 11.003272 12.152278 12.248430 11.207976 9.956717 44 H 7.009049 8.164356 8.485001 7.726747 6.498024 45 H 5.334286 6.431838 6.740007 6.042417 4.861745 46 H 6.414794 7.393735 7.255771 6.089325 4.861997 47 H 6.811159 7.960482 8.092412 7.110146 5.798326 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507796 5.412858 6.188468 6.973891 7.048311 33 H 3.029075 3.507934 3.875426 3.858524 3.417128 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272394 9.073489 10.446866 11.099647 10.461897 38 H 9.975342 10.539763 11.925058 12.764335 12.310600 39 H 8.075389 8.097065 9.379258 10.520251 10.510308 40 H 5.840379 6.067554 7.410607 8.422287 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330045 3.685514 4.786138 5.491307 5.257801 47 H 4.009231 4.748971 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364422 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984713 4.935541 0.000000 35 H 2.822148 7.099984 4.714203 3.478506 0.000000 36 H 7.829291 8.731041 8.488445 5.171717 5.219331 37 H 9.082437 8.324444 9.186754 5.558882 6.815408 38 H 10.966879 9.044761 10.806495 6.942939 8.936762 39 H 9.374385 7.322386 9.420306 4.961571 8.060690 40 H 7.073826 6.434501 7.515111 2.703126 5.604240 41 H 3.371245 5.058000 4.092950 3.176183 4.531398 42 H 3.392061 7.731100 4.620588 6.934213 6.071461 43 H 2.137768 7.852808 3.940823 6.552823 4.572770 44 H 2.797187 5.163289 2.684556 3.641789 2.565135 45 H 4.096346 4.613386 3.793157 2.552761 3.055517 46 H 4.260151 7.309917 6.158289 2.615799 3.063792 47 H 4.433394 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765101 5.621459 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732158 9.991808 7.243494 5.377654 42 H 11.087141 12.184171 13.834928 11.494827 9.443020 43 H 9.714824 11.114497 13.068579 11.478642 9.188310 44 H 5.966180 7.011666 8.965335 8.253342 6.074628 45 H 4.771193 5.428209 7.243909 6.627304 4.575068 46 H 5.814042 6.860935 8.424834 6.308793 3.967868 47 H 5.432709 7.011886 8.900534 7.515449 5.117090 48 H 6.732087 8.111672 9.907497 8.018164 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523856 6.455232 6.092838 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911585 4.844833 48 H 3.563052 5.188491 4.586297 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716433994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172375058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.11D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2231 1236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2960 2758. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000215 -0.000003033 -0.000001871 2 9 -0.000000440 -0.000001610 -0.000000969 3 9 0.000002204 0.000002630 0.000001244 4 8 0.000000645 0.000000803 0.000000218 5 7 -0.000002091 0.000001017 0.000000688 6 7 -0.000002009 0.000001216 0.000001280 7 7 -0.000002961 0.000002099 0.000001706 8 7 0.000000346 -0.000000906 -0.000000623 9 7 0.000000089 0.000001961 0.000001190 10 6 -0.000002754 0.000002324 0.000002207 11 6 -0.000002452 0.000001104 0.000001209 12 6 -0.000001461 -0.000000481 -0.000000022 13 6 0.000000200 -0.000000094 -0.000000182 14 6 0.000000755 -0.000001300 -0.000000933 15 6 0.000002298 -0.000001048 -0.000001057 16 6 0.000000322 -0.000001698 -0.000001144 17 6 -0.000000392 -0.000002516 -0.000001650 18 6 0.000000077 -0.000001422 -0.000000795 19 6 0.000000188 0.000001365 0.000000931 20 6 0.000000027 -0.000000674 -0.000000403 21 6 -0.000000712 -0.000001029 -0.000000677 22 6 -0.000000560 -0.000000441 -0.000000155 23 6 -0.000000041 0.000000724 0.000000467 24 6 0.000000760 0.000001087 0.000000520 25 6 0.000000729 0.000000389 0.000000125 26 6 0.000000500 0.000000205 0.000000063 27 6 0.000001258 0.000001255 0.000000545 28 6 0.000001289 0.000001614 0.000000895 29 6 0.000001187 0.000000875 0.000000296 30 6 0.000000519 -0.000000229 -0.000000224 31 6 0.000000035 -0.000000494 -0.000000296 32 1 -0.000002957 0.000003065 0.000002492 33 1 -0.000002243 0.000000691 0.000000933 34 1 0.000000607 0.000000353 0.000000313 35 1 0.000000332 -0.000001971 -0.000001337 36 1 -0.000000658 -0.000003160 -0.000001859 37 1 -0.000001301 -0.000001875 -0.000000970 38 1 -0.000001228 -0.000000686 -0.000000219 39 1 0.000001371 0.000001905 0.000000984 40 1 0.000001317 0.000000703 0.000000194 41 1 0.000001444 0.000001852 0.000000917 42 1 0.000001357 0.000001157 0.000000510 43 1 0.000000138 -0.000000802 -0.000000539 44 1 -0.000001845 -0.000001016 -0.000000369 45 1 -0.000001707 -0.000000576 -0.000000042 46 1 0.000002716 -0.000000430 -0.000000770 47 1 0.000002718 -0.000001951 -0.000001735 48 1 0.000002601 -0.000000952 -0.000001089 ------------------------------------------------------------------- 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 0.000000207 RMS 0.000000045 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= -1.32D-11 DEPred=-1.34D-11 R= 9.83D-01 Trust test= 9.83D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.27372918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54002 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.211871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706141 2 9 0 -2.014573 10.796674 2.824239 3 9 0 2.463414 9.476740 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925186 7 7 0 2.701500 12.489250 4.454482 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264637 11.912756 10 6 0 3.051153 11.699304 5.502498 11 6 0 1.454732 12.114442 4.224616 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853092 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251951 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134224 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599938 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144985 32 1 0 4.024245 11.735314 5.973445 33 1 0 0.793848 12.501169 3.462049 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852004 10.484582 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163968 4.934999 8.549190 40 1 0 1.454678 5.937269 7.061542 41 1 0 1.972485 8.706367 2.480783 42 1 0 0.542982 10.955984 -0.885295 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057147 4.873912 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601253 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491482 2.827692 0.000000 6 N 5.917575 5.159556 6.045858 3.047681 1.349144 7 N 7.604052 5.269142 5.338173 4.416147 2.190411 8 N 2.553796 5.229276 7.394593 2.727142 4.351261 9 N 9.344871 12.619550 13.023934 8.918962 10.073617 10 C 7.198124 5.800810 5.913652 3.990305 2.080796 11 C 6.559099 3.966566 5.036755 3.752924 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302185 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134858 7.886120 9.076858 20 C 3.979980 7.583738 9.424505 4.683723 5.987630 21 C 4.700483 8.667653 10.763173 5.996311 6.959427 22 C 6.075093 9.888158 11.540053 6.874732 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915329 24 C 6.290318 9.249860 9.821590 5.529572 7.076194 25 C 4.973019 7.936086 8.907328 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033658 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992791 6.875018 6.525113 4.707906 3.122795 33 H 6.729543 3.346541 4.852770 4.245516 2.133539 34 H 4.077373 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600180 6.001776 6.792884 37 H 4.426913 8.677550 11.295242 6.500009 7.202535 38 H 6.776696 10.749514 12.580609 7.893525 8.701423 39 H 7.115673 9.692863 9.658485 5.725151 7.416446 40 H 4.911195 7.321494 7.915236 3.567410 5.592553 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368380 2.559783 4.514116 5.766953 5.365659 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472620 3.844578 6.735667 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080906 11.158409 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846279 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594992 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707125 16 C 4.710074 6.397478 1.304278 8.879968 5.967636 17 C 5.995488 8.000928 2.305009 7.760191 7.315957 18 C 5.206145 7.320039 1.376169 6.856137 6.510289 19 C 8.151392 10.288447 6.471241 1.163345 9.003691 20 C 5.573499 7.803286 2.454856 5.389480 6.795814 21 C 6.460442 8.717495 3.724406 4.831534 7.646252 22 C 7.173284 9.427698 4.867728 3.509034 8.248519 23 C 7.104955 9.308395 5.075074 2.592286 8.078906 24 C 6.306504 8.455402 4.238822 3.509326 7.274761 25 C 5.490393 7.664122 2.858259 4.832229 6.592976 26 C 3.957614 4.230525 4.394417 11.253336 4.541635 27 C 4.286470 4.257659 5.157168 11.402654 4.592793 28 C 5.350705 4.781392 6.512092 12.711645 5.402995 29 C 6.051363 5.254559 7.186048 13.809896 6.095210 30 C 5.823453 5.228179 6.663108 13.695451 6.055953 31 C 4.846472 4.735926 5.331369 12.482960 5.329577 32 H 2.100616 2.150656 6.333961 9.546214 1.081664 33 H 3.230938 2.150395 6.103625 12.181236 3.146720 34 H 3.242448 4.990827 1.872160 8.084273 4.356844 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859380 8.892610 3.348997 7.722076 8.169203 37 H 6.822573 9.040799 4.065991 5.637481 8.038259 38 H 7.993624 10.234028 5.828127 3.490047 9.040032 39 H 6.579159 8.605070 4.881075 3.490968 7.419628 40 H 5.108975 7.160991 2.511432 5.648299 6.179029 41 H 4.072607 4.328644 4.902460 10.587072 4.387705 42 H 6.988544 5.960145 8.262370 14.807789 6.902705 43 H 6.628557 5.918229 7.425753 14.614154 6.840091 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852762 2.959200 9.580331 6.575516 47 H 6.617592 7.836832 3.472902 10.541607 7.684864 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850712 8.889016 9.228090 20 C 7.320538 5.299246 5.225586 4.916118 5.463735 21 C 8.294828 6.323212 6.462134 6.129663 6.763792 22 C 9.166003 7.399223 7.522830 7.323896 7.872013 23 C 9.168652 7.597674 7.555120 7.514636 7.902948 24 C 8.297190 6.772478 6.532923 6.569593 6.831158 25 C 7.330994 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552468 33 H 1.080664 2.847655 3.526307 4.801460 5.821276 34 H 4.363969 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534407 6.468455 6.753674 6.299217 7.052526 38 H 9.997453 8.253895 8.482752 8.257866 8.857809 39 H 8.553819 7.242111 6.880427 7.045115 7.164638 40 H 6.797471 5.117069 4.578748 4.582207 4.736055 41 H 3.863159 3.802518 2.722929 3.875169 3.838198 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516003 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524011 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758227 7.926043 7.030343 8.799376 7.104481 33 H 5.676929 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236388 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949289 7.849511 6.649636 27 C 8.627082 9.520709 9.268769 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395691 8.354503 29 C 10.780247 11.773020 11.622377 10.444196 9.319619 30 C 10.267454 11.363583 11.376930 10.291426 9.073735 31 C 8.911875 10.034648 10.110801 9.076652 7.824027 32 H 7.864032 8.295926 8.019445 7.269369 6.781773 33 H 9.012488 9.970222 10.029840 9.139208 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470926 35 H 6.797938 8.064089 8.383667 7.524510 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305830 6.341274 42 H 11.858817 12.839132 12.658989 11.461000 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334268 6.431823 6.740005 6.042428 4.861760 46 H 6.414795 7.393734 7.255765 6.089314 4.861987 47 H 6.811165 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412813 6.188407 6.973831 7.048263 33 H 3.029094 3.507969 3.875456 3.858538 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073472 10.446848 11.099630 10.461880 38 H 9.975328 10.539748 11.925042 12.764320 12.310587 39 H 8.075401 8.097078 9.379271 10.520264 10.510320 40 H 5.840396 6.067573 7.410625 8.422303 8.265248 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030724 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786146 5.491313 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428310 4.984729 4.935570 0.000000 35 H 2.822147 7.099982 4.714190 3.478508 0.000000 36 H 7.829288 8.731072 8.488424 5.171716 5.219332 37 H 9.082420 8.324455 9.186719 5.558868 6.815402 38 H 10.966866 9.044789 10.806478 6.942927 8.936758 39 H 9.374397 7.322487 9.420372 4.961582 8.060693 40 H 7.073841 6.434591 7.515174 2.703148 5.604243 41 H 3.371245 5.057957 4.092993 3.176182 4.531401 42 H 3.392061 7.731033 4.620598 6.934213 6.071464 43 H 2.137768 7.852761 3.940806 6.552824 4.572770 44 H 2.797189 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613395 3.793151 2.552762 3.055526 46 H 4.260151 7.309916 6.158310 2.615795 3.063792 47 H 4.433394 8.529697 6.745955 3.862674 2.517371 48 H 3.079701 7.765085 5.621470 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243509 5.377675 42 H 11.087141 12.184154 13.834913 11.494840 9.443036 43 H 9.714822 11.114480 13.068565 11.478654 9.188324 44 H 5.966162 7.011631 8.965310 8.253361 6.074649 45 H 4.771188 5.428179 7.243886 6.627324 4.575096 46 H 5.814048 6.860939 8.424835 6.308779 3.967851 47 H 5.432718 7.011899 8.900542 7.515432 5.117068 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509639 0.000000 45 H 4.539710 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455239 6.092839 4.758836 4.400456 47 H 4.916999 6.925787 6.014494 4.911577 4.844839 48 H 3.563059 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717601767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173542414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000018 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 2565. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2565. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2851 821. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000207 -0.000002998 -0.000001889 2 9 -0.000000566 -0.000001557 -0.000000867 3 9 0.000002029 0.000002651 0.000001356 4 8 0.000000627 0.000000697 0.000000527 5 7 -0.000002014 0.000000397 0.000000908 6 7 -0.000002466 0.000001624 0.000001399 7 7 -0.000002702 0.000002205 0.000002078 8 7 0.000000541 -0.000000875 -0.000000682 9 7 0.000000166 0.000001943 0.000001267 10 6 -0.000002664 0.000002304 0.000001688 11 6 -0.000002276 0.000001187 0.000001114 12 6 -0.000001395 -0.000000245 0.000000070 13 6 0.000000033 -0.000000235 -0.000000075 14 6 0.000000783 -0.000001269 -0.000000996 15 6 0.000002287 -0.000001241 -0.000001238 16 6 0.000000387 -0.000001556 -0.000001076 17 6 -0.000000322 -0.000002593 -0.000001485 18 6 -0.000000066 -0.000001373 -0.000000933 19 6 -0.000000013 0.000001421 0.000000781 20 6 0.000000022 -0.000000687 -0.000000499 21 6 -0.000000673 -0.000001116 -0.000000429 22 6 -0.000000790 -0.000000343 -0.000000110 23 6 0.000000209 0.000000639 0.000000385 24 6 0.000000828 0.000001077 0.000000588 25 6 0.000000794 0.000000422 0.000000115 26 6 0.000000520 0.000000157 -0.000000013 27 6 0.000001100 0.000001275 0.000000640 28 6 0.000001635 0.000001578 0.000000594 29 6 0.000001074 0.000000864 0.000000412 30 6 0.000000391 -0.000000187 -0.000000208 31 6 0.000000275 -0.000000560 -0.000000446 32 1 -0.000003048 0.000003029 0.000002493 33 1 -0.000002334 0.000000704 0.000000811 34 1 0.000000494 0.000000558 0.000000063 35 1 0.000000379 -0.000001985 -0.000001315 36 1 -0.000000745 -0.000003135 -0.000001912 37 1 -0.000001295 -0.000001916 -0.000000972 38 1 -0.000001243 -0.000000703 -0.000000223 39 1 0.000001371 0.000001936 0.000000964 40 1 0.000001340 0.000000695 0.000000216 41 1 0.000001467 0.000001848 0.000000911 42 1 0.000001380 0.000001158 0.000000469 43 1 0.000000177 -0.000000805 -0.000000543 44 1 -0.000001820 -0.000001022 -0.000000261 45 1 -0.000001704 -0.000000695 -0.000000134 46 1 0.000002706 -0.000000423 -0.000000759 47 1 0.000002736 -0.000001897 -0.000001712 48 1 0.000002593 -0.000000953 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000042 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.14D-11 DEPred=-1.21D-11 R= 9.38D-01 Trust test= 9.38D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.62412957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.263316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984127 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476726 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083142 11.159723 5.095715 6 7 0 2.108398 10.875176 5.925216 7 7 0 2.701530 12.489222 4.454501 8 7 0 -0.529408 7.361512 6.476528 9 7 0 3.815046 4.264653 11.912758 10 6 0 3.051157 11.699286 5.502533 11 6 0 1.454763 12.114421 4.224617 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376578 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201431 7.296644 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736828 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853077 10.892010 23 6 0 2.034609 5.316328 10.349437 24 6 0 2.251967 5.351358 8.964669 25 6 0 1.295250 5.915034 8.134225 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800750 0.738565 29 6 0 0.393805 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735295 5.973499 33 1 0 0.793897 12.501143 3.462032 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242561 8.956609 4.125286 36 1 0 -2.739560 7.104300 8.979496 37 1 0 -0.985712 6.851967 10.484577 38 1 0 0.697499 5.832641 11.965093 39 1 0 3.163994 4.935050 8.549194 40 1 0 1.454701 5.937312 7.061545 41 1 0 1.972475 8.706361 2.480772 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530238 11.547967 0.425599 44 1 0 -0.974818 11.057158 4.873906 45 1 0 -0.276673 10.078846 6.177616 46 1 0 -0.498257 6.482902 3.650939 47 1 0 -2.273624 6.494580 3.601254 48 1 0 -1.346446 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858399 5.491498 2.827683 0.000000 6 N 5.917563 5.159566 6.045904 3.047687 1.349144 7 N 7.604055 5.269163 5.338194 4.416128 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344872 12.619550 13.023939 8.918964 10.073598 10 C 7.198116 5.800826 5.913699 3.990299 2.080796 11 C 6.559109 3.966585 5.036754 3.752902 1.344753 12 C 4.052499 3.005825 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667661 10.763182 5.996320 6.959430 22 C 6.075093 9.888163 11.540062 6.874740 7.861841 23 C 6.759628 10.151787 11.112559 6.676679 7.915312 24 C 6.290320 9.249855 9.821585 5.529566 7.076161 25 C 4.973020 7.936081 8.907322 4.400379 6.065006 26 C 5.254783 2.375997 3.627857 2.357634 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602478 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593852 1.355670 4.073099 3.684500 3.622594 32 H 7.992776 6.875035 6.525176 4.707905 3.122795 33 H 6.729563 3.346561 4.852737 4.245486 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792883 37 H 4.426912 8.677563 11.295257 6.500023 7.202552 38 H 6.776694 10.749523 12.580623 7.893536 8.701430 39 H 7.115675 9.692854 9.658474 5.725139 7.416402 40 H 4.911198 7.321483 7.915221 3.567391 5.592506 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368382 2.559783 4.514116 5.766954 5.365675 44 H 4.108973 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844570 6.735673 2.717858 2.046436 46 H 4.221852 4.646650 5.538266 2.603948 5.144011 47 H 3.518540 4.379377 6.626887 3.933199 5.938421 48 H 4.646039 3.475290 4.927539 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080876 11.158362 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846232 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268522 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327393 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995469 8.000921 2.305009 7.760191 7.315938 18 C 5.206124 7.320021 1.376169 6.856138 6.510264 19 C 8.151363 10.288403 6.471241 1.163345 9.003645 20 C 5.573472 7.803259 2.454857 5.389481 6.795781 21 C 6.460430 8.717485 3.724408 4.831534 7.646234 22 C 7.173268 9.427680 4.867730 3.509034 8.248494 23 C 7.104926 9.308355 5.075075 2.592286 8.078862 24 C 6.306461 8.455343 4.238822 3.509326 7.274701 25 C 5.490349 7.664068 2.858257 4.832229 6.592919 26 C 3.957637 4.230536 4.394417 11.253339 4.541657 27 C 4.286505 4.257670 5.157166 11.402658 4.592825 28 C 5.350746 4.781416 6.512091 12.711650 5.403037 29 C 6.051400 5.254592 7.186047 13.809900 6.095254 30 C 5.823482 5.228212 6.663107 13.695453 6.055989 31 C 4.846493 4.735949 5.331369 12.482962 5.329603 32 H 2.100616 2.150656 6.333934 9.546154 1.081663 33 H 3.230938 2.150396 6.103615 12.181210 3.146720 34 H 3.242442 4.990803 1.872158 8.084275 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859360 8.892605 3.348997 7.722078 8.169184 37 H 6.822573 9.040809 4.065994 5.637479 8.038257 38 H 7.993617 10.234022 5.828130 3.490046 9.040017 39 H 6.579106 8.604993 4.881074 3.490969 7.419553 40 H 5.108920 7.160921 2.511429 5.648299 6.178959 41 H 4.072643 4.328644 4.902458 10.587077 4.387732 42 H 6.988584 5.960182 8.262369 14.807793 6.902754 43 H 6.628583 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967649 4.052726 10.891573 4.125043 45 H 2.527135 4.201039 2.745382 9.134487 3.762448 46 H 5.590979 6.852753 2.959203 9.580338 6.575515 47 H 6.617592 7.836831 3.472904 10.541611 7.684863 48 H 6.029062 6.810070 4.157570 11.271064 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732619 4.781334 3.914692 4.691861 18 C 6.619167 4.331639 4.226599 3.661970 4.345315 19 C 10.280022 8.883220 8.850713 8.889018 9.228094 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294830 6.323226 6.462143 6.129666 6.763791 22 C 9.165998 7.399234 7.522838 7.323899 7.872013 23 C 9.168627 7.597674 7.555122 7.514637 7.902952 24 C 8.297147 6.772466 6.532917 6.569593 6.831165 25 C 7.330953 5.582337 5.284275 5.209799 5.523562 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138225 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526293 4.801459 5.821268 34 H 4.363946 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685927 5.840159 4.953271 5.697673 37 H 8.534427 6.468479 6.753689 6.299223 7.052523 38 H 9.997458 8.253912 8.482764 8.257869 8.857808 39 H 8.553760 7.242092 6.880416 7.045114 7.164647 40 H 6.797414 5.117045 4.578733 4.582205 4.736066 41 H 3.863145 3.802522 2.722930 3.875166 3.838191 42 H 5.318333 6.093920 5.431328 6.189490 6.109569 43 H 4.864529 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988104 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758211 7.926016 7.030311 8.799317 7.104439 33 H 5.676931 7.564190 7.156227 11.192510 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359463 5.080249 4.953295 9.799772 6.063465 45 H 2.558973 3.872418 3.486079 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849506 6.649629 27 C 8.627091 9.520718 9.268771 8.057575 6.989296 28 C 10.013388 10.905027 10.627663 9.395686 8.354496 29 C 10.780255 11.773029 11.622379 10.444191 9.319613 30 C 10.267463 11.363591 11.376931 10.291421 9.073729 31 C 8.911883 10.034656 10.110802 9.076647 7.824022 32 H 7.864003 8.295890 8.019389 7.269298 6.781708 33 H 9.012497 9.970224 10.029820 9.139169 8.090586 34 H 5.029989 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568085 7.305825 6.341267 42 H 11.858825 12.839140 12.658991 11.460995 10.359968 43 H 11.003270 12.152277 12.248430 11.207977 9.956718 44 H 7.009046 8.164353 8.485000 7.726748 6.498025 45 H 5.334283 6.431836 6.740007 6.042419 4.861748 46 H 6.414794 7.393734 7.255769 6.089323 4.861995 47 H 6.811160 7.960483 8.092412 7.110144 5.798324 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412853 6.188461 6.973885 7.048306 33 H 3.029077 3.507938 3.875429 3.858526 3.417128 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009088 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272391 9.073487 10.446863 11.099645 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075391 8.097067 9.379261 10.520254 10.510310 40 H 5.840382 6.067557 7.410610 8.422289 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748972 5.679651 6.002523 5.433622 48 H 2.665099 3.207609 3.966965 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984715 4.935544 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829290 8.731044 8.488441 5.171716 5.219331 37 H 9.082434 8.324442 9.186748 5.558880 6.815407 38 H 10.966877 9.044762 10.806491 6.942937 8.936761 39 H 9.374387 7.322401 9.420315 4.961573 8.060690 40 H 7.073829 6.434514 7.515120 2.703130 5.604241 41 H 3.371245 5.057995 4.092955 3.176183 4.531398 42 H 3.392061 7.731093 4.620589 6.934213 6.071461 43 H 2.137768 7.852803 3.940821 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793157 2.552761 3.055518 46 H 4.260151 7.309917 6.158292 2.615798 3.063792 47 H 4.433394 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765099 5.621461 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732156 9.991805 7.243497 5.377658 42 H 11.087140 12.184169 13.834926 11.494830 9.443022 43 H 9.714823 11.114494 13.068576 11.478645 9.188313 44 H 5.966177 7.011661 8.965331 8.253346 6.074632 45 H 4.771192 5.428204 7.243905 6.627308 4.575073 46 H 5.814043 6.860935 8.424834 6.308790 3.967865 47 H 5.432710 7.011888 8.900536 7.515446 5.117086 48 H 6.732088 8.111673 9.907497 8.018162 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455233 6.092838 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844834 48 H 3.563053 5.188492 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716545649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172486674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3113 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 367. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000225 -0.000003029 -0.000001874 2 9 -0.000000450 -0.000001607 -0.000000966 3 9 0.000002193 0.000002630 0.000001250 4 8 0.000000636 0.000000802 0.000000235 5 7 -0.000002071 0.000000988 0.000000727 6 7 -0.000002034 0.000001237 0.000001278 7 7 -0.000002953 0.000002129 0.000001744 8 7 0.000000352 -0.000000903 -0.000000633 9 7 0.000000091 0.000001962 0.000001194 10 6 -0.000002759 0.000002296 0.000002182 11 6 -0.000002446 0.000001086 0.000001168 12 6 -0.000001451 -0.000000454 -0.000000004 13 6 0.000000192 -0.000000099 -0.000000173 14 6 0.000000752 -0.000001301 -0.000000937 15 6 0.000002299 -0.000001059 -0.000001069 16 6 0.000000345 -0.000001690 -0.000001125 17 6 -0.000000395 -0.000002520 -0.000001635 18 6 0.000000075 -0.000001413 -0.000000827 19 6 0.000000180 0.000001366 0.000000922 20 6 0.000000028 -0.000000675 -0.000000409 21 6 -0.000000714 -0.000001035 -0.000000653 22 6 -0.000000574 -0.000000438 -0.000000149 23 6 -0.000000024 0.000000720 0.000000461 24 6 0.000000764 0.000001088 0.000000525 25 6 0.000000741 0.000000387 0.000000119 26 6 0.000000504 0.000000201 0.000000058 27 6 0.000001239 0.000001256 0.000000558 28 6 0.000001319 0.000001609 0.000000873 29 6 0.000001173 0.000000877 0.000000303 30 6 0.000000507 -0.000000226 -0.000000217 31 6 0.000000059 -0.000000499 -0.000000308 32 1 -0.000002960 0.000003064 0.000002495 33 1 -0.000002254 0.000000694 0.000000915 34 1 0.000000598 0.000000367 0.000000291 35 1 0.000000336 -0.000001975 -0.000001335 36 1 -0.000000666 -0.000003160 -0.000001858 37 1 -0.000001303 -0.000001878 -0.000000971 38 1 -0.000001230 -0.000000689 -0.000000218 39 1 0.000001371 0.000001910 0.000000984 40 1 0.000001317 0.000000705 0.000000198 41 1 0.000001448 0.000001850 0.000000918 42 1 0.000001359 0.000001156 0.000000506 43 1 0.000000141 -0.000000803 -0.000000540 44 1 -0.000001841 -0.000001019 -0.000000358 45 1 -0.000001705 -0.000000579 -0.000000052 46 1 0.000002715 -0.000000430 -0.000000770 47 1 0.000002719 -0.000001947 -0.000001734 48 1 0.000002601 -0.000000953 -0.000001087 ------------------------------------------------------------------- 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 0.000000174 RMS 0.000000038 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= 2.91D-11 DEPred=-9.26D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.20740807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.872455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824239 3 9 0 2.463413 9.476739 0.054006 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159729 5.095709 6 7 0 2.108408 10.875179 5.925188 7 7 0 2.701502 12.489249 4.454484 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264638 11.912756 10 6 0 3.051153 11.699303 5.502500 11 6 0 1.454734 12.114440 4.224616 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417463 10.052387 22 6 0 0.857300 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351329 8.964667 25 6 0 1.295237 5.915007 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203453 9.323688 2.033173 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128340 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735314 5.973450 33 1 0 0.793852 12.501167 3.462047 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985695 6.852002 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163970 4.935002 8.549190 40 1 0 1.454679 5.937271 7.061542 41 1 0 1.972484 8.706367 2.480782 42 1 0 0.542981 10.955984 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491484 2.827692 0.000000 6 N 5.917574 5.159557 6.045862 3.047681 1.349144 7 N 7.604052 5.269143 5.338175 4.416146 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619551 13.023934 8.918962 10.073616 10 C 7.198123 5.800811 5.913656 3.990304 2.080796 11 C 6.559100 3.966567 5.036755 3.752922 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026180 5.293014 19 C 8.184145 11.505255 12.134859 7.886120 9.076857 20 C 3.979980 7.583738 9.424505 4.683723 5.987629 21 C 4.700483 8.667654 10.763174 5.996312 6.959427 22 C 6.075093 9.888158 11.540053 6.874733 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915328 24 C 6.290319 9.249860 9.821589 5.529572 7.076192 25 C 4.973019 7.936086 8.907328 4.400387 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033658 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046115 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622583 32 H 7.992789 6.875019 6.525119 4.707906 3.122795 33 H 6.729544 3.346542 4.852767 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236108 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001776 6.792883 37 H 4.426913 8.677551 11.295243 6.500010 7.202536 38 H 6.776695 10.749515 12.580610 7.893526 8.701423 39 H 7.115673 9.692863 9.658484 5.725151 7.416444 40 H 4.911195 7.321493 7.915235 3.567409 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887209 4.508559 2.599714 5.991348 6.008801 43 H 7.368380 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313025 6.127860 3.364893 2.072417 45 H 3.472619 3.844577 6.735667 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603946 5.144014 47 H 3.518548 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927547 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080904 11.158406 7.616915 0.000000 10 C 1.321595 1.358164 5.708383 9.846276 0.000000 11 C 2.203408 1.322025 5.621238 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268515 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967635 17 C 5.995486 8.000927 2.305009 7.760191 7.315955 18 C 5.206144 7.320037 1.376169 6.856137 6.510287 19 C 8.151390 10.288445 6.471241 1.163345 9.003688 20 C 5.573497 7.803284 2.454857 5.389480 6.795812 21 C 6.460441 8.717494 3.724406 4.831534 7.646251 22 C 7.173283 9.427697 4.867729 3.509034 8.248517 23 C 7.104953 9.308393 5.075074 2.592286 8.078903 24 C 6.306501 8.455398 4.238822 3.509326 7.274758 25 C 5.490390 7.664119 2.858258 4.832229 6.592972 26 C 3.957616 4.230526 4.394417 11.253337 4.541637 27 C 4.286473 4.257660 5.157168 11.402655 4.592796 28 C 5.350708 4.781394 6.512092 12.711646 5.402998 29 C 6.051366 5.254562 7.186048 13.809897 6.095214 30 C 5.823455 5.228182 6.663108 13.695451 6.055956 31 C 4.846474 4.735928 5.331370 12.482960 5.329579 32 H 2.100616 2.150656 6.333959 9.546210 1.081664 33 H 3.230938 2.150396 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859378 8.892609 3.348997 7.722076 8.169201 37 H 6.822573 9.040800 4.065991 5.637480 8.038259 38 H 7.993624 10.234028 5.828127 3.490047 9.040031 39 H 6.579156 8.605065 4.881075 3.490968 7.419624 40 H 5.108972 7.160987 2.511432 5.648299 6.179025 41 H 4.072610 4.328644 4.902460 10.587073 4.387707 42 H 6.988547 5.960148 8.262370 14.807789 6.902709 43 H 6.628559 5.918232 7.425753 14.614154 6.840094 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527142 4.201040 2.745386 9.134485 3.762453 46 H 5.590974 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472902 10.541607 7.684864 48 H 6.029051 6.810066 4.157568 11.271058 6.880220 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691864 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280048 8.883221 8.850712 8.889016 9.228090 20 C 7.320537 5.299246 5.225586 4.916119 5.463735 21 C 8.294828 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597674 7.555120 7.514636 7.902948 24 C 8.297188 6.772477 6.532923 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185274 4.691547 3.804255 4.784204 4.697730 29 C 4.494301 5.048774 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526305 4.801459 5.821275 34 H 4.363967 2.663329 1.921356 2.472349 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534408 6.468457 6.753675 6.299218 7.052526 38 H 9.997453 8.253896 8.482753 8.257866 8.857809 39 H 8.553816 7.242110 6.880426 7.045115 7.164638 40 H 6.797468 5.117068 4.578747 4.582207 4.736056 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318319 6.093917 5.431328 6.189493 6.109575 43 H 4.864507 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574570 11.406490 7.713096 32 H 6.758226 7.926041 7.030341 8.799372 7.104478 33 H 5.676929 7.564178 7.156228 11.192533 8.008405 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236388 9.647090 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359455 5.080235 4.953286 9.799769 6.063458 45 H 2.558978 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520710 9.268769 8.057580 6.989302 28 C 10.013380 10.905019 10.627661 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864030 8.295924 8.019442 7.269365 6.781769 33 H 9.012489 9.970223 10.029839 9.139205 8.090619 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568082 7.305830 6.341274 42 H 11.858817 12.839133 12.658989 11.461000 10.359974 43 H 11.003263 12.152270 12.248429 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255765 6.089315 4.861987 47 H 6.811165 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507769 5.412816 6.188412 6.973835 7.048267 33 H 3.029093 3.507966 3.875453 3.858536 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199506 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539749 11.925043 12.764321 12.310588 39 H 8.075401 8.097078 9.379271 10.520264 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364391 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984729 4.935568 0.000000 35 H 2.822147 7.099983 4.714191 3.478507 0.000000 36 H 7.829288 8.731069 8.488425 5.171716 5.219332 37 H 9.082421 8.324454 9.186721 5.558869 6.815403 38 H 10.966866 9.044787 10.806479 6.942928 8.936758 39 H 9.374396 7.322482 9.420368 4.961582 8.060693 40 H 7.073840 6.434587 7.515170 2.703147 5.604243 41 H 3.371245 5.057961 4.092990 3.176182 4.531401 42 H 3.392061 7.731038 4.620597 6.934213 6.071463 43 H 2.137768 7.852765 3.940807 6.552824 4.572770 44 H 2.797189 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552761 3.055525 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765087 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991793 7.243508 5.377674 42 H 11.087140 12.184155 13.834914 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478654 9.188323 44 H 5.966162 7.011633 8.965311 8.253360 6.074648 45 H 4.771188 5.428181 7.243887 6.627323 4.575094 46 H 5.814048 6.860938 8.424835 6.308779 3.967852 47 H 5.432718 7.011898 8.900542 7.515432 5.117069 48 H 6.732092 8.111674 9.907496 8.018154 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509639 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717547642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173488315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3454 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2498 512. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000208 -0.000003001 -0.000001889 2 9 -0.000000548 -0.000001564 -0.000000874 3 9 0.000002047 0.000002648 0.000001343 4 8 0.000000627 0.000000704 0.000000501 5 7 -0.000002020 0.000000427 0.000000877 6 7 -0.000002434 0.000001612 0.000001385 7 7 -0.000002699 0.000002184 0.000002024 8 7 0.000000517 -0.000000873 -0.000000671 9 7 0.000000159 0.000001945 0.000001259 10 6 -0.000002674 0.000002306 0.000001745 11 6 -0.000002306 0.000001197 0.000001159 12 6 -0.000001398 -0.000000274 0.000000055 13 6 0.000000054 -0.000000221 -0.000000086 14 6 0.000000777 -0.000001275 -0.000000988 15 6 0.000002288 -0.000001220 -0.000001219 16 6 0.000000382 -0.000001572 -0.000001085 17 6 -0.000000330 -0.000002585 -0.000001499 18 6 -0.000000048 -0.000001380 -0.000000925 19 6 0.000000005 0.000001417 0.000000795 20 6 0.000000021 -0.000000687 -0.000000484 21 6 -0.000000678 -0.000001106 -0.000000457 22 6 -0.000000763 -0.000000355 -0.000000116 23 6 0.000000182 0.000000648 0.000000395 24 6 0.000000821 0.000001079 0.000000581 25 6 0.000000789 0.000000418 0.000000116 26 6 0.000000511 0.000000163 -0.000000008 27 6 0.000001118 0.000001274 0.000000627 28 6 0.000001600 0.000001580 0.000000628 29 6 0.000001084 0.000000867 0.000000398 30 6 0.000000405 -0.000000191 -0.000000211 31 6 0.000000248 -0.000000556 -0.000000427 32 1 -0.000003040 0.000003034 0.000002489 33 1 -0.000002325 0.000000704 0.000000821 34 1 0.000000508 0.000000537 0.000000090 35 1 0.000000374 -0.000001982 -0.000001318 36 1 -0.000000734 -0.000003139 -0.000001906 37 1 -0.000001296 -0.000001912 -0.000000973 38 1 -0.000001242 -0.000000702 -0.000000223 39 1 0.000001372 0.000001934 0.000000966 40 1 0.000001337 0.000000697 0.000000214 41 1 0.000001464 0.000001849 0.000000910 42 1 0.000001378 0.000001158 0.000000473 43 1 0.000000173 -0.000000805 -0.000000543 44 1 -0.000001825 -0.000001021 -0.000000275 45 1 -0.000001706 -0.000000682 -0.000000126 46 1 0.000002706 -0.000000424 -0.000000761 47 1 0.000002734 -0.000001903 -0.000001714 48 1 0.000002594 -0.000000953 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 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= -8.19D-12 DEPred=-7.87D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.82177567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58893 -0.00000 0.00000 -0.00002 -0.00002 2.58891 D16 0.54002 -0.00000 0.00000 -0.00002 -0.00002 0.54000 D17 1.47930 -0.00000 0.00000 -0.00001 -0.00001 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66017 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 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 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.358174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463398 9.476728 0.053993 4 8 0 1.049183 8.394203 4.507036 5 7 0 1.083141 11.159723 5.095714 6 7 0 2.108398 10.875176 5.925214 7 7 0 2.701527 12.489225 4.454500 8 7 0 -0.529408 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699288 5.502530 11 6 0 1.454760 12.114423 4.224617 12 6 0 -0.144500 10.404040 5.144507 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035745 7.764557 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892011 23 6 0 2.034608 5.316327 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915030 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033166 28 6 0 1.350282 9.800751 0.738566 29 6 0 0.393806 10.599933 0.128334 30 6 0 -0.749699 10.926431 0.851599 31 6 0 -0.894280 10.448270 2.144982 32 1 0 4.024240 11.735297 5.973495 33 1 0 0.793892 12.501145 3.462033 34 1 0 0.850297 7.942219 5.352174 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985710 6.851971 10.484578 38 1 0 0.697501 5.832645 11.965094 39 1 0 3.163991 4.935044 8.549193 40 1 0 1.454698 5.937307 7.061545 41 1 0 1.972476 8.706362 2.480773 42 1 0 0.542967 10.955977 -0.885304 43 1 0 -1.530237 11.547966 0.425599 44 1 0 -0.974819 11.057157 4.873906 45 1 0 -0.276672 10.078845 6.177616 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858398 5.491497 2.827684 0.000000 6 N 5.917563 5.159565 6.045900 3.047686 1.349144 7 N 7.604054 5.269161 5.338193 4.416129 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351250 9 N 9.344871 12.619550 13.023939 8.918964 10.073600 10 C 7.198116 5.800825 5.913695 3.990300 2.080796 11 C 6.559108 3.966583 5.036754 3.752904 1.344753 12 C 4.052498 3.005825 5.794339 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648898 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310324 8.754661 4.026180 5.293007 19 C 8.184145 11.505255 12.134862 7.886121 9.076842 20 C 3.979980 7.583739 9.424506 4.683723 5.987618 21 C 4.700482 8.667660 10.763181 5.996319 6.959429 22 C 6.075093 9.888163 11.540061 6.874739 7.861840 23 C 6.759628 10.151787 11.112559 6.676679 7.915313 24 C 6.290320 9.249855 9.821586 5.529567 7.076165 25 C 4.973020 7.936081 8.907323 4.400380 6.065010 26 C 5.254782 2.375997 3.627857 2.357634 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602478 4.082177 1.346350 4.033659 4.571970 29 C 7.848388 3.620348 2.355913 4.946493 5.046129 30 C 6.926492 2.346925 3.614112 4.796913 4.628848 31 C 5.593851 1.355670 4.073099 3.684500 3.622593 32 H 7.992776 6.875034 6.525171 4.707905 3.122795 33 H 6.729560 3.346560 4.852740 4.245489 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236097 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792883 37 H 4.426912 8.677562 11.295255 6.500021 7.202550 38 H 6.776695 10.749522 12.580622 7.893534 8.701429 39 H 7.115675 9.692855 9.658475 5.725141 7.416407 40 H 4.911197 7.321484 7.915223 3.567394 5.592511 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008817 43 H 7.368381 2.559783 4.514116 5.766954 5.365674 44 H 4.108971 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844571 6.735673 2.717858 2.046436 46 H 4.221852 4.646649 5.538267 2.603947 5.144011 47 H 3.518541 4.379377 6.626887 3.933199 5.938421 48 H 4.646039 3.475290 4.927540 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428070 6.389130 0.000000 9 N 9.080879 11.158367 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846236 0.000000 11 C 2.203407 1.322025 5.621226 11.238210 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268521 4.342278 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710062 6.397471 1.304278 8.879969 5.967624 17 C 5.995470 8.000921 2.305009 7.760191 7.315939 18 C 5.206125 7.320022 1.376169 6.856138 6.510266 19 C 8.151365 10.288407 6.471241 1.163345 9.003649 20 C 5.573475 7.803261 2.454857 5.389480 6.795784 21 C 6.460430 8.717485 3.724408 4.831534 7.646235 22 C 7.173269 9.427681 4.867730 3.509034 8.248496 23 C 7.104929 9.308359 5.075075 2.592286 8.078866 24 C 6.306465 8.455349 4.238822 3.509326 7.274707 25 C 5.490354 7.664074 2.858258 4.832229 6.592925 26 C 3.957635 4.230535 4.394417 11.253338 4.541655 27 C 4.286502 4.257669 5.157167 11.402658 4.592822 28 C 5.350743 4.781414 6.512091 12.711650 5.403034 29 C 6.051397 5.254590 7.186047 13.809899 6.095251 30 C 5.823479 5.228209 6.663107 13.695453 6.055986 31 C 4.846491 4.735947 5.331369 12.482962 5.329601 32 H 2.100616 2.150656 6.333936 9.546159 1.081663 33 H 3.230938 2.150396 6.103616 12.181213 3.146720 34 H 3.242442 4.990805 1.872158 8.084275 4.356829 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859361 8.892605 3.348997 7.722078 8.169185 37 H 6.822572 9.040807 4.065994 5.637479 8.038256 38 H 7.993616 10.234021 5.828129 3.490046 9.040018 39 H 6.579112 8.605001 4.881074 3.490969 7.419561 40 H 5.108926 7.160928 2.511430 5.648299 6.178967 41 H 4.072641 4.328644 4.902458 10.587077 4.387730 42 H 6.988580 5.960179 8.262369 14.807793 6.902750 43 H 6.628581 5.918263 7.425753 14.614156 6.840124 44 H 3.262605 3.967649 4.052725 10.891573 4.125043 45 H 2.527135 4.201039 2.745383 9.134487 3.762448 46 H 5.590979 6.852754 2.959202 9.580337 6.575515 47 H 6.617592 7.836831 3.472903 10.541610 7.684863 48 H 6.029061 6.810070 4.157570 11.271063 6.880228 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781333 3.914692 4.691862 18 C 6.619168 4.331639 4.226599 3.661970 4.345315 19 C 10.280024 8.883220 8.850713 8.889018 9.228093 20 C 7.320524 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323224 6.462142 6.129666 6.763791 22 C 9.165998 7.399232 7.522837 7.323898 7.872013 23 C 9.168629 7.597674 7.555122 7.514637 7.902952 24 C 8.297151 6.772468 6.532918 6.569593 6.831164 25 C 7.330958 5.582338 5.284276 5.209799 5.523561 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558731 2.529371 3.631771 3.688147 28 C 4.185277 4.691550 3.804255 4.784202 4.697725 29 C 4.494312 5.048776 4.347008 5.135727 5.138226 30 C 4.200977 4.366716 3.844401 4.425720 4.666320 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526295 4.801459 5.821269 34 H 4.363948 2.663327 1.921355 2.472348 3.049196 35 H 4.863315 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685926 5.840158 4.953271 5.697674 37 H 8.534424 6.468476 6.753687 6.299222 7.052524 38 H 9.997457 8.253910 8.482762 8.257869 8.857808 39 H 8.553766 7.242094 6.880418 7.045114 7.164645 40 H 6.797420 5.117048 4.578735 4.582205 4.736065 41 H 3.863146 3.802522 2.722930 3.875166 3.838192 42 H 5.318332 6.093920 5.431328 6.189490 6.109570 43 H 4.864527 5.049448 4.694522 5.099555 5.379721 44 H 2.728047 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988105 4.210845 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577127 8.977049 8.524011 12.809455 9.495018 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758212 7.926018 7.030313 8.799322 7.104443 33 H 5.676931 7.564189 7.156227 11.192513 8.008398 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647093 6.839884 42 H 7.644923 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639022 13.542159 9.826066 44 H 3.359462 5.080247 4.953294 9.799772 6.063464 45 H 2.558974 3.872417 3.486079 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433053 5.596886 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949290 7.849507 6.649630 27 C 8.627090 9.520717 9.268771 8.057576 6.989297 28 C 10.013387 10.905026 10.627663 9.395687 8.354497 29 C 10.780254 11.773028 11.622379 10.444192 9.319614 30 C 10.267462 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824022 32 H 7.864005 8.295892 8.019394 7.269305 6.781714 33 H 9.012496 9.970224 10.029822 9.139173 8.090589 34 H 5.029988 5.920671 5.768063 4.661263 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568085 7.305826 6.341268 42 H 11.858824 12.839139 12.658991 11.460996 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009044 8.164352 8.485000 7.726749 6.498026 45 H 5.334281 6.431835 6.740007 6.042420 4.861750 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507791 5.412850 6.188457 6.973880 7.048302 33 H 3.029079 3.507941 3.875432 3.858527 3.417128 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761829 4.048044 5.009088 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272389 9.073485 10.446861 11.099643 10.461892 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748973 5.679652 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364416 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984716 4.935546 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829289 8.731045 8.488439 5.171716 5.219331 37 H 9.082432 8.324442 9.186745 5.558879 6.815407 38 H 10.966875 9.044764 10.806490 6.942936 8.936761 39 H 9.374388 7.322410 9.420321 4.961574 8.060691 40 H 7.073831 6.434523 7.515126 2.703132 5.604241 41 H 3.371245 5.057992 4.092958 3.176183 4.531398 42 H 3.392061 7.731088 4.620590 6.934213 6.071461 43 H 2.137768 7.852799 3.940820 6.552823 4.572770 44 H 2.797187 5.163289 2.684553 3.641789 2.565133 45 H 4.096346 4.613387 3.793156 2.552761 3.055519 46 H 4.260151 7.309917 6.158294 2.615798 3.063792 47 H 4.433395 8.529697 6.745952 3.862675 2.517371 48 H 3.079701 7.765098 5.621462 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991804 7.243499 5.377660 42 H 11.087140 12.184167 13.834924 11.494831 9.443024 43 H 9.714823 11.114492 13.068575 11.478646 9.188314 44 H 5.966175 7.011657 8.965329 8.253348 6.074634 45 H 4.771191 5.428201 7.243903 6.627310 4.575075 46 H 5.814044 6.860936 8.424834 6.308788 3.967863 47 H 5.432711 7.011889 8.900536 7.515444 5.117084 48 H 6.732089 8.111673 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539716 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758841 4.400455 47 H 4.916993 6.925782 6.014493 4.911583 4.844834 48 H 3.563053 5.188492 4.586298 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716641727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172582723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 193. 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 3.44D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2498 512. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000200 -0.000003037 -0.000001861 2 9 -0.000000475 -0.000001602 -0.000000956 3 9 0.000002175 0.000002635 0.000001263 4 8 0.000000634 0.000000792 0.000000249 5 7 -0.000002124 0.000000886 0.000000809 6 7 -0.000002075 0.000001251 0.000001254 7 7 -0.000002858 0.000002108 0.000001887 8 7 0.000000397 -0.000000902 -0.000000677 9 7 0.000000129 0.000001941 0.000001229 10 6 -0.000002730 0.000002382 0.000002048 11 6 -0.000002417 0.000001089 0.000001135 12 6 -0.000001451 -0.000000428 0.000000006 13 6 0.000000191 -0.000000107 -0.000000154 14 6 0.000000754 -0.000001309 -0.000000939 15 6 0.000002298 -0.000001073 -0.000001080 16 6 0.000000325 -0.000001666 -0.000001130 17 6 -0.000000424 -0.000002513 -0.000001626 18 6 0.000000024 -0.000001401 -0.000000816 19 6 -0.000000020 0.000001479 0.000000749 20 6 0.000000035 -0.000000679 -0.000000406 21 6 -0.000000711 -0.000001043 -0.000000584 22 6 -0.000000482 -0.000000480 -0.000000186 23 6 0.000000068 0.000000670 0.000000513 24 6 0.000000764 0.000001074 0.000000660 25 6 0.000000795 0.000000364 0.000000108 26 6 0.000000509 0.000000194 0.000000058 27 6 0.000001234 0.000001256 0.000000558 28 6 0.000001349 0.000001607 0.000000848 29 6 0.000001159 0.000000876 0.000000320 30 6 0.000000504 -0.000000225 -0.000000222 31 6 0.000000081 -0.000000497 -0.000000333 32 1 -0.000002993 0.000003051 0.000002487 33 1 -0.000002289 0.000000708 0.000000884 34 1 0.000000588 0.000000382 0.000000272 35 1 0.000000337 -0.000001975 -0.000001334 36 1 -0.000000664 -0.000003157 -0.000001866 37 1 -0.000001306 -0.000001870 -0.000000976 38 1 -0.000001241 -0.000000676 -0.000000237 39 1 0.000001345 0.000001918 0.000000973 40 1 0.000001310 0.000000704 0.000000185 41 1 0.000001450 0.000001849 0.000000920 42 1 0.000001361 0.000001157 0.000000504 43 1 0.000000145 -0.000000805 -0.000000538 44 1 -0.000001836 -0.000001019 -0.000000350 45 1 -0.000001705 -0.000000587 -0.000000056 46 1 0.000002715 -0.000000430 -0.000000769 47 1 0.000002722 -0.000001941 -0.000001732 48 1 0.000002600 -0.000000951 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000037 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= -6.37D-12 DEPred=-6.36D-12 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.62476242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151558D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.012931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706141 2 9 0 -2.014574 10.796673 2.824238 3 9 0 2.463417 9.476743 0.054009 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083133 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925184 7 7 0 2.701496 12.489254 4.454482 8 7 0 -0.529409 7.361504 6.476528 9 7 0 3.815039 4.264635 11.912755 10 6 0 3.051151 11.699306 5.502496 11 6 0 1.454728 12.114444 4.224618 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321920 4.372471 15 6 0 -1.376571 7.099658 3.447253 16 6 0 -1.519660 7.874141 5.799959 17 6 0 -2.201429 7.296651 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664154 21 6 0 -0.089838 6.417469 10.052388 22 6 0 0.857303 5.853096 10.892014 23 6 0 2.034604 5.316316 10.349437 24 6 0 2.251948 5.351320 8.964666 25 6 0 1.295233 5.915000 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323689 2.033175 28 6 0 1.350296 9.800760 0.738577 29 6 0 0.393820 10.599939 0.128342 30 6 0 -0.749690 10.926431 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024244 11.735316 5.973442 33 1 0 0.793843 12.501172 3.462052 34 1 0 0.850299 7.942212 5.352176 35 1 0 -2.242558 8.956602 4.125284 36 1 0 -2.739556 7.104313 8.979503 37 1 0 -0.985688 6.852014 10.484583 38 1 0 0.697521 5.832681 11.965099 39 1 0 3.163963 4.934988 8.549189 40 1 0 1.454673 5.937259 7.061541 41 1 0 1.972486 8.706369 2.480784 42 1 0 0.542984 10.955986 -0.885294 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974826 11.057145 4.873913 45 1 0 -0.276665 10.078841 6.177621 46 1 0 -0.498250 6.482898 3.650942 47 1 0 -2.273617 6.494573 3.601253 48 1 0 -1.346436 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414144 3.858390 5.491481 2.827693 0.000000 6 N 5.917574 5.159556 6.045854 3.047680 1.349144 7 N 7.604049 5.269140 5.338171 4.416149 2.190412 8 N 2.553796 5.229275 7.394593 2.727142 4.351262 9 N 9.344871 12.619550 13.023933 8.918961 10.073618 10 C 7.198123 5.800809 5.913648 3.990305 2.080797 11 C 6.559096 3.966565 5.036755 3.752926 1.344753 12 C 4.052490 3.005827 5.794334 2.422953 1.442408 13 C 4.016689 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744797 3.803040 5.648907 2.946741 5.025111 16 C 1.735309 4.200124 7.172808 2.922510 4.250364 17 C 1.714951 6.302184 9.520448 4.940415 5.874492 18 C 2.541750 6.310322 8.754661 4.026179 5.293014 19 C 8.184144 11.505255 12.134857 7.886119 9.076859 20 C 3.979980 7.583738 9.424505 4.683722 5.987630 21 C 4.700483 8.667652 10.763171 5.996309 6.959424 22 C 6.075093 9.888156 11.540051 6.874730 7.861840 23 C 6.759627 10.151786 11.112555 6.676678 7.915330 24 C 6.290318 9.249861 9.821591 5.529574 7.076199 25 C 4.973019 7.936088 8.907330 4.400389 6.065043 26 C 5.254781 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848389 3.620348 2.355913 4.946492 5.046112 30 C 6.926491 2.346925 3.614112 4.796912 4.628833 31 C 5.593849 1.355670 4.073099 3.684499 3.622581 32 H 7.992789 6.875017 6.525108 4.707906 3.122795 33 H 6.729539 3.346540 4.852773 4.245519 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236110 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214320 10.600180 6.001775 6.792881 37 H 4.426914 8.677547 11.295238 6.500006 7.202528 38 H 6.776696 10.749512 12.580606 7.893522 8.701418 39 H 7.115673 9.692866 9.658488 5.725154 7.416454 40 H 4.911194 7.321496 7.915240 3.567415 5.592562 41 H 6.561701 4.514862 2.593015 2.248476 3.694287 42 H 8.887209 4.508559 2.599714 5.991348 6.008798 43 H 7.368380 2.559783 4.514116 5.766953 5.365658 44 H 4.108952 2.313026 6.127859 3.364893 2.072417 45 H 3.472617 3.844578 6.735666 2.717856 2.046437 46 H 4.221858 4.646647 5.538277 2.603945 5.144014 47 H 3.518551 4.379374 6.626897 3.933198 5.938422 48 H 4.646045 3.475287 4.927549 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080908 11.158413 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846283 0.000000 11 C 2.203407 1.322025 5.621241 11.238240 2.086595 12 C 2.430438 3.594993 3.343565 9.958882 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704366 6.833220 3.156384 10.327386 6.707124 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995486 8.000926 2.305009 7.760191 7.315955 18 C 5.206146 7.320039 1.376169 6.856137 6.510290 19 C 8.151394 10.288451 6.471240 1.163345 9.003695 20 C 5.573500 7.803287 2.454857 5.389480 6.795816 21 C 6.460440 8.717492 3.724406 4.831534 7.646250 22 C 7.173282 9.427696 4.867728 3.509034 8.248518 23 C 7.104957 9.308398 5.075074 2.592286 8.078909 24 C 6.306510 8.455410 4.238823 3.509326 7.274769 25 C 5.490399 7.664130 2.858259 4.832229 6.592984 26 C 3.957612 4.230525 4.394417 11.253336 4.541634 27 C 4.286466 4.257658 5.157168 11.402654 4.592790 28 C 5.350701 4.781391 6.512092 12.711645 5.402991 29 C 6.051359 5.254557 7.186048 13.809895 6.095207 30 C 5.823450 5.228177 6.663108 13.695450 6.055950 31 C 4.846470 4.735925 5.331369 12.482960 5.329575 32 H 2.100616 2.150656 6.333963 9.546219 1.081664 33 H 3.230938 2.150396 6.103626 12.181238 3.146720 34 H 3.242449 4.990829 1.872160 8.084272 4.356845 35 H 5.084436 6.085366 3.317765 10.924914 6.119027 36 H 6.859378 8.892607 3.348997 7.722076 8.169201 37 H 6.822567 9.040792 4.065990 5.637480 8.038253 38 H 7.993620 10.234024 5.828127 3.490047 9.040028 39 H 6.579168 8.605081 4.881075 3.490967 7.419640 40 H 5.108985 7.161003 2.511433 5.648299 6.179041 41 H 4.072604 4.328644 4.902460 10.587071 4.387702 42 H 6.988540 5.960142 8.262370 14.807788 6.902701 43 H 6.628555 5.918227 7.425753 14.614153 6.840088 44 H 3.262609 3.967644 4.052720 10.891570 4.125043 45 H 2.527144 4.201040 2.745387 9.134484 3.762454 46 H 5.590973 6.852764 2.959198 9.580329 6.575516 47 H 6.617591 7.836833 3.472901 10.541605 7.684864 48 H 6.029048 6.810066 4.157567 11.271056 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324492 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732610 4.781330 3.914692 4.691866 18 C 6.619175 4.331635 4.226597 3.661970 4.345316 19 C 10.280052 8.883220 8.850711 8.889015 9.228088 20 C 7.320539 5.299245 5.225585 4.916118 5.463735 21 C 8.294825 6.323209 6.462132 6.129663 6.763792 22 C 9.166001 7.399220 7.522829 7.323895 7.872012 23 C 9.168654 7.597674 7.555120 7.514635 7.902947 24 C 8.297197 6.772481 6.532924 6.569593 6.831156 25 C 7.331000 5.582352 5.284283 5.209800 5.523553 26 C 3.187112 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558727 2.529371 3.631775 3.688153 28 C 4.185274 4.691546 3.804255 4.784205 4.697732 29 C 4.494299 5.048773 4.347008 5.135729 5.138232 30 C 4.200959 4.366714 3.844401 4.425721 4.666323 31 C 3.552301 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552468 33 H 1.080664 2.847655 3.526308 4.801460 5.821278 34 H 4.363971 2.663330 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080989 5.685917 5.840155 4.953272 5.697679 37 H 8.534400 6.468449 6.753670 6.299216 7.052527 38 H 9.997448 8.253891 8.482750 8.257865 8.857809 39 H 8.553829 7.242116 6.880429 7.045115 7.164635 40 H 6.797482 5.117075 4.578752 4.582207 4.736053 41 H 3.863160 3.802518 2.722929 3.875170 3.838199 42 H 5.318317 6.093917 5.431328 6.189493 6.109576 43 H 4.864504 5.049447 4.694522 5.099555 5.379723 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988117 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202176 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693168 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574569 11.406489 7.713096 32 H 6.758228 7.926042 7.030344 8.799380 7.104484 33 H 5.676929 7.564174 7.156227 11.192536 8.008406 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839883 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359453 5.080231 4.953283 9.799769 6.063457 45 H 2.558978 3.872412 3.486077 8.044665 4.415513 46 H 2.756285 4.797814 4.168873 8.518040 5.050296 47 H 2.702955 4.532700 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968026 8.999712 8.949288 7.849512 6.649637 27 C 8.627080 9.520707 9.268768 8.057582 6.989304 28 C 10.013377 10.905016 10.627660 9.395693 8.354504 29 C 10.780244 11.773018 11.622376 10.444198 9.319621 30 C 10.267452 11.363582 11.376929 10.291427 9.073736 31 C 8.911873 10.034647 10.110801 9.076654 7.824029 32 H 7.864030 8.295925 8.019449 7.269378 6.781781 33 H 9.012484 9.970220 10.029842 9.139213 8.090627 34 H 5.029979 5.920663 5.768061 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951736 8.568081 7.305832 6.341276 42 H 11.858815 12.839130 12.658989 11.461002 10.359976 43 H 11.003260 12.152268 12.248428 11.207983 9.956725 44 H 7.009023 8.164335 8.484996 7.726757 6.498034 45 H 5.334264 6.431820 6.740005 6.042430 4.861762 46 H 6.414795 7.393733 7.255763 6.089312 4.861984 47 H 6.811166 7.960487 8.092407 7.110132 5.798312 48 H 7.818127 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507765 5.412809 6.188402 6.973826 7.048260 33 H 3.029096 3.507972 3.875459 3.858539 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101934 36 H 7.271821 8.290021 9.587001 10.019007 9.199506 37 H 8.272373 9.073468 10.446845 11.099627 10.461877 38 H 9.975326 10.539745 11.925039 12.764317 12.310584 39 H 8.075404 8.097081 9.379274 10.520267 10.510322 40 H 5.840400 6.067577 7.410628 8.422306 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108590 5.413743 46 H 3.330048 3.685522 4.786147 5.491314 5.257804 47 H 4.009233 4.748979 5.679659 6.002529 5.433625 48 H 2.665101 3.207615 3.966973 4.283604 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364387 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428310 4.984731 4.935573 0.000000 35 H 2.822147 7.099982 4.714190 3.478508 0.000000 36 H 7.829287 8.731070 8.488420 5.171715 5.219332 37 H 9.082417 8.324449 9.186712 5.558865 6.815401 38 H 10.966863 9.044785 10.806473 6.942925 8.936758 39 H 9.374399 7.322501 9.420381 4.961585 8.060693 40 H 7.073844 6.434604 7.515183 2.703152 5.604244 41 H 3.371245 5.057954 4.092996 3.176182 4.531401 42 H 3.392061 7.731028 4.620600 6.934213 6.071464 43 H 2.137768 7.852758 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684540 3.641789 2.565127 45 H 4.096349 4.613395 3.793150 2.552762 3.055527 46 H 4.260152 7.309915 6.158312 2.615794 3.063792 47 H 4.433395 8.529697 6.745956 3.862673 2.517371 48 H 3.079701 7.765084 5.621472 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732138 9.991789 7.243512 5.377679 42 H 11.087140 12.184151 13.834910 11.494843 9.443039 43 H 9.714821 11.114477 13.068563 11.478657 9.188327 44 H 5.966157 7.011624 8.965305 8.253365 6.074654 45 H 4.771184 5.428172 7.243881 6.627328 4.575101 46 H 5.814049 6.860939 8.424835 6.308775 3.967847 47 H 5.432721 7.011902 8.900544 7.515428 5.117064 48 H 6.732094 8.111674 9.907496 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523866 6.455240 6.092840 4.758836 4.400456 47 H 4.917000 6.925788 6.014494 4.911577 4.844839 48 H 3.563060 5.188500 4.586300 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718356173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174296777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 25. 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 25. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000235 -0.000002982 -0.000001913 2 9 -0.000000538 -0.000001562 -0.000000876 3 9 0.000002046 0.000002646 0.000001343 4 8 0.000000620 0.000000704 0.000000525 5 7 -0.000001872 0.000000501 0.000000841 6 7 -0.000002488 0.000001615 0.000001421 7 7 -0.000002797 0.000002233 0.000001929 8 7 0.000000490 -0.000000872 -0.000000637 9 7 0.000000158 0.000001946 0.000001259 10 6 -0.000002685 0.000002203 0.000001817 11 6 -0.000002371 0.000001185 0.000001132 12 6 -0.000001386 -0.000000252 0.000000061 13 6 0.000000023 -0.000000239 -0.000000102 14 6 0.000000782 -0.000001263 -0.000000991 15 6 0.000002286 -0.000001232 -0.000001234 16 6 0.000000417 -0.000001579 -0.000001061 17 6 -0.000000287 -0.000002600 -0.000001489 18 6 -0.000000002 -0.000001388 -0.000000953 19 6 0.000000081 0.000001368 0.000000865 20 6 0.000000013 -0.000000680 -0.000000518 21 6 -0.000000674 -0.000001112 -0.000000462 22 6 -0.000000841 -0.000000316 -0.000000093 23 6 0.000000175 0.000000657 0.000000371 24 6 0.000000815 0.000001090 0.000000508 25 6 0.000000761 0.000000436 0.000000118 26 6 0.000000518 0.000000162 -0.000000022 27 6 0.000001089 0.000001278 0.000000651 28 6 0.000001613 0.000001577 0.000000614 29 6 0.000001088 0.000000866 0.000000395 30 6 0.000000384 -0.000000186 -0.000000195 31 6 0.000000262 -0.000000574 -0.000000418 32 1 -0.000003000 0.000003040 0.000002509 33 1 -0.000002285 0.000000690 0.000000855 34 1 0.000000499 0.000000553 0.000000071 35 1 0.000000383 -0.000001986 -0.000001316 36 1 -0.000000754 -0.000003139 -0.000001897 37 1 -0.000001298 -0.000001919 -0.000000970 38 1 -0.000001242 -0.000000708 -0.000000215 39 1 0.000001385 0.000001932 0.000000963 40 1 0.000001342 0.000000695 0.000000228 41 1 0.000001464 0.000001851 0.000000906 42 1 0.000001379 0.000001158 0.000000469 43 1 0.000000174 -0.000000802 -0.000000547 44 1 -0.000001820 -0.000001027 -0.000000262 45 1 -0.000001703 -0.000000690 -0.000000135 46 1 0.000002704 -0.000000422 -0.000000760 47 1 0.000002734 -0.000001901 -0.000001713 48 1 0.000002593 -0.000000955 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000039 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -4.14D-11 DEPred=-1.01D-11 R= 4.09D+00 Trust test= 4.09D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.75689954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.043889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053993 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095714 6 7 0 2.108398 10.875177 5.925215 7 7 0 2.701527 12.489225 4.454501 8 7 0 -0.529407 7.361511 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699288 5.502532 11 6 0 1.454760 12.114423 4.224617 12 6 0 -0.144500 10.404040 5.144507 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853080 10.892010 23 6 0 2.034608 5.316326 10.349437 24 6 0 2.251965 5.351354 8.964669 25 6 0 1.295248 5.915030 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033166 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749699 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024239 11.735297 5.973497 33 1 0 0.793893 12.501145 3.462033 34 1 0 0.850297 7.942219 5.352173 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104303 8.979497 37 1 0 -0.985709 6.851973 10.484578 38 1 0 0.697502 5.832646 11.965094 39 1 0 3.163990 4.935042 8.549193 40 1 0 1.454698 5.937306 7.061545 41 1 0 1.972476 8.706362 2.480773 42 1 0 0.542966 10.955976 -0.885304 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974819 11.057157 4.873907 45 1 0 -0.276672 10.078845 6.177616 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346444 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858398 5.491497 2.827684 0.000000 6 N 5.917562 5.159565 6.045902 3.047687 1.349144 7 N 7.604053 5.269162 5.338194 4.416129 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619550 13.023940 8.918964 10.073600 10 C 7.198114 5.800825 5.913697 3.990300 2.080796 11 C 6.559107 3.966583 5.036754 3.752903 1.344753 12 C 4.052497 3.005825 5.794340 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648898 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076842 20 C 3.979980 7.583739 9.424506 4.683724 5.987618 21 C 4.700482 8.667660 10.763182 5.996319 6.959428 22 C 6.075093 9.888162 11.540062 6.874739 7.861840 23 C 6.759628 10.151787 11.112560 6.676679 7.915313 24 C 6.290320 9.249856 9.821587 5.529567 7.076166 25 C 4.973020 7.936082 8.907323 4.400381 6.065010 26 C 5.254782 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602477 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628849 31 C 5.593851 1.355670 4.073099 3.684500 3.622593 32 H 7.992775 6.875034 6.525174 4.707905 3.122795 33 H 6.729560 3.346560 4.852740 4.245488 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236097 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792881 37 H 4.426912 8.677561 11.295255 6.500021 7.202549 38 H 6.776694 10.749522 12.580622 7.893534 8.701428 39 H 7.115675 9.692855 9.658476 5.725141 7.416408 40 H 4.911197 7.321485 7.915224 3.567395 5.592512 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008817 43 H 7.368381 2.559783 4.514116 5.766954 5.365674 44 H 4.108970 2.313022 6.127859 3.364892 2.072418 45 H 3.472617 3.844571 6.735673 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603947 5.144011 47 H 3.518542 4.379377 6.626887 3.933199 5.938421 48 H 4.646040 3.475291 4.927539 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428070 6.389129 0.000000 9 N 9.080879 11.158367 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846236 0.000000 11 C 2.203407 1.322025 5.621226 11.238210 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342278 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833218 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967624 17 C 5.995468 8.000920 2.305009 7.760191 7.315938 18 C 5.206124 7.320021 1.376169 6.856137 6.510265 19 C 8.151365 10.288407 6.471241 1.163345 9.003649 20 C 5.573474 7.803260 2.454857 5.389480 6.795783 21 C 6.460429 8.717484 3.724408 4.831533 7.646233 22 C 7.173268 9.427680 4.867730 3.509034 8.248495 23 C 7.104928 9.308358 5.075075 2.592286 8.078866 24 C 6.306466 8.455349 4.238822 3.509326 7.274708 25 C 5.490355 7.664074 2.858258 4.832229 6.592925 26 C 3.957636 4.230536 4.394417 11.253339 4.541656 27 C 4.286504 4.257670 5.157167 11.402659 4.592824 28 C 5.350744 4.781415 6.512091 12.711650 5.403036 29 C 6.051398 5.254591 7.186047 13.809900 6.095252 30 C 5.823480 5.228211 6.663107 13.695453 6.055987 31 C 4.846492 4.735948 5.331369 12.482962 5.329602 32 H 2.100616 2.150656 6.333936 9.546159 1.081664 33 H 3.230938 2.150396 6.103616 12.181213 3.146720 34 H 3.242443 4.990804 1.872158 8.084276 4.356829 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859360 8.892603 3.348997 7.722077 8.169184 37 H 6.822570 9.040805 4.065994 5.637479 8.038254 38 H 7.993615 10.234020 5.828129 3.490046 9.040016 39 H 6.579114 8.605002 4.881074 3.490969 7.419562 40 H 5.108927 7.160929 2.511430 5.648299 6.178968 41 H 4.072642 4.328645 4.902459 10.587077 4.387731 42 H 6.988582 5.960181 8.262369 14.807793 6.902751 43 H 6.628581 5.918264 7.425753 14.614156 6.840125 44 H 3.262605 3.967649 4.052725 10.891573 4.125042 45 H 2.527135 4.201039 2.745383 9.134487 3.762448 46 H 5.590979 6.852754 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029061 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732617 4.781333 3.914692 4.691862 18 C 6.619167 4.331638 4.226598 3.661970 4.345315 19 C 10.280024 8.883220 8.850714 8.889018 9.228093 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323224 6.462142 6.129666 6.763791 22 C 9.165998 7.399232 7.522837 7.323898 7.872013 23 C 9.168629 7.597674 7.555122 7.514637 7.902951 24 C 8.297152 6.772469 6.532919 6.569593 6.831163 25 C 7.330958 5.582339 5.284276 5.209799 5.523560 26 C 3.187112 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558731 2.529371 3.631771 3.688147 28 C 4.185278 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138226 30 C 4.200978 4.366716 3.844401 4.425720 4.666320 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801459 5.821269 34 H 4.363948 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685925 5.840158 4.953271 5.697674 37 H 8.534423 6.468476 6.753687 6.299222 7.052524 38 H 9.997456 8.253910 8.482762 8.257869 8.857808 39 H 8.553767 7.242095 6.880418 7.045114 7.164645 40 H 6.797421 5.117049 4.578736 4.582205 4.736064 41 H 3.863146 3.802522 2.722930 3.875166 3.838192 42 H 5.318333 6.093920 5.431328 6.189490 6.109570 43 H 4.864528 5.049448 4.694522 5.099555 5.379722 44 H 2.728047 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753116 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406491 7.713097 32 H 6.758212 7.926016 7.030312 8.799322 7.104442 33 H 5.676930 7.564188 7.156226 11.192513 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359462 5.080246 4.953293 9.799772 6.063464 45 H 2.558973 3.872416 3.486079 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649631 27 C 8.627090 9.520717 9.268772 8.057577 6.989297 28 C 10.013387 10.905026 10.627664 9.395688 8.354498 29 C 10.780254 11.773028 11.622379 10.444193 9.319614 30 C 10.267462 11.363590 11.376932 10.291422 9.073731 31 C 8.911882 10.034655 10.110802 9.076649 7.824023 32 H 7.864003 8.295891 8.019394 7.269306 6.781714 33 H 9.012495 9.970223 10.029822 9.139173 8.090590 34 H 5.029988 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568085 7.305827 6.341269 42 H 11.858824 12.839140 12.658992 11.460997 10.359970 43 H 11.003269 12.152276 12.248430 11.207979 9.956719 44 H 7.009044 8.164352 8.485000 7.726750 6.498027 45 H 5.334281 6.431834 6.740007 6.042421 4.861750 46 H 6.414794 7.393734 7.255768 6.089321 4.861993 47 H 6.811160 7.960483 8.092411 7.110142 5.798322 48 H 7.818127 8.910503 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188459 6.973882 7.048304 33 H 3.029079 3.507940 3.875431 3.858527 3.417128 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272389 9.073485 10.446861 11.099643 10.461892 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075393 8.097070 9.379263 10.520256 10.510312 40 H 5.840385 6.067560 7.410613 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491309 5.257802 47 H 4.009231 4.748973 5.679652 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984716 4.935546 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829289 8.731043 8.488439 5.171716 5.219331 37 H 9.082432 8.324440 9.186744 5.558878 6.815407 38 H 10.966875 9.044762 10.806489 6.942936 8.936761 39 H 9.374389 7.322412 9.420322 4.961575 8.060691 40 H 7.073831 6.434524 7.515127 2.703133 5.604241 41 H 3.371245 5.057994 4.092958 3.176184 4.531398 42 H 3.392061 7.731090 4.620590 6.934213 6.071461 43 H 2.137768 7.852801 3.940820 6.552823 4.572770 44 H 2.797188 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793156 2.552760 3.055519 46 H 4.260152 7.309917 6.158294 2.615798 3.063792 47 H 4.433395 8.529697 6.745952 3.862674 2.517371 48 H 3.079701 7.765099 5.621462 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991804 7.243500 5.377661 42 H 11.087140 12.184167 13.834924 11.494832 9.443025 43 H 9.714823 11.114492 13.068575 11.478647 9.188315 44 H 5.966174 7.011656 8.965328 8.253349 6.074635 45 H 4.771190 5.428200 7.243902 6.627311 4.575076 46 H 5.814044 6.860936 8.424834 6.308788 3.967862 47 H 5.432712 7.011889 8.900536 7.515443 5.117083 48 H 6.732089 8.111673 9.907496 8.018161 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844834 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716643161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172584178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.77D-15 for 2372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000184 -0.000003055 -0.000001831 2 9 -0.000000479 -0.000001604 -0.000000956 3 9 0.000002178 0.000002635 0.000001264 4 8 0.000000662 0.000000796 0.000000213 5 7 -0.000002285 0.000000917 0.000000750 6 7 -0.000001940 0.000001192 0.000001305 7 7 -0.000002901 0.000002035 0.000001906 8 7 0.000000430 -0.000000929 -0.000000650 9 7 0.000000051 0.000001985 0.000001159 10 6 -0.000002727 0.000002474 0.000002015 11 6 -0.000002274 0.000001143 0.000001152 12 6 -0.000001494 -0.000000494 -0.000000011 13 6 0.000000216 -0.000000101 -0.000000140 14 6 0.000000758 -0.000001308 -0.000000947 15 6 0.000002297 -0.000001055 -0.000001060 16 6 0.000000266 -0.000001657 -0.000001169 17 6 -0.000000415 -0.000002508 -0.000001655 18 6 -0.000000010 -0.000001407 -0.000000747 19 6 0.000000344 0.000001271 0.000001064 20 6 0.000000031 -0.000000679 -0.000000380 21 6 -0.000000730 -0.000001018 -0.000000689 22 6 -0.000000659 -0.000000397 -0.000000126 23 6 -0.000000082 0.000000750 0.000000417 24 6 0.000000786 0.000001085 0.000000433 25 6 0.000000719 0.000000396 0.000000109 26 6 0.000000500 0.000000199 0.000000082 27 6 0.000001291 0.000001246 0.000000514 28 6 0.000001304 0.000001624 0.000000863 29 6 0.000001172 0.000000867 0.000000326 30 6 0.000000541 -0.000000233 -0.000000247 31 6 0.000000034 -0.000000460 -0.000000345 32 1 -0.000003021 0.000003046 0.000002474 33 1 -0.000002300 0.000000700 0.000000889 34 1 0.000000594 0.000000358 0.000000307 35 1 0.000000323 -0.000001965 -0.000001337 36 1 -0.000000638 -0.000003153 -0.000001890 37 1 -0.000001280 -0.000001878 -0.000000972 38 1 -0.000001214 -0.000000690 -0.000000195 39 1 0.000001387 0.000001892 0.000000991 40 1 0.000001319 0.000000700 0.000000192 41 1 0.000001449 0.000001846 0.000000928 42 1 0.000001357 0.000001154 0.000000516 43 1 0.000000142 -0.000000807 -0.000000533 44 1 -0.000001850 -0.000001005 -0.000000370 45 1 -0.000001708 -0.000000584 -0.000000027 46 1 0.000002721 -0.000000432 -0.000000767 47 1 0.000002720 -0.000001944 -0.000001732 48 1 0.000002601 -0.000000948 -0.000001093 ------------------------------------------------------------------- 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 0.000000259 RMS 0.000000048 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= 2.91D-11 DEPred=-1.04D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.02767385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 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D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.488106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984136 6.706142 2 9 0 -2.014573 10.796671 2.824238 3 9 0 2.463421 9.476746 0.054012 4 8 0 1.049186 8.394198 4.507040 5 7 0 1.083131 11.159732 5.095707 6 7 0 2.108411 10.875181 5.925178 7 7 0 2.701489 12.489261 4.454479 8 7 0 -0.529409 7.361502 6.476528 9 7 0 3.815037 4.264630 11.912755 10 6 0 3.051150 11.699311 5.502489 11 6 0 1.454721 12.114449 4.224617 12 6 0 -0.144501 10.404034 5.144510 13 6 0 -0.084152 9.167633 4.204679 14 6 0 -1.387671 8.321918 4.372471 15 6 0 -1.376570 7.099656 3.447253 16 6 0 -1.519660 7.874140 5.799959 17 6 0 -2.201428 7.296654 8.061840 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016163 4.736809 11.211172 20 6 0 0.111803 6.450756 8.664155 21 6 0 -0.089835 6.417474 10.052389 22 6 0 0.857305 5.853100 10.892014 23 6 0 2.034602 5.316313 10.349437 24 6 0 2.251944 5.351312 8.964665 25 6 0 1.295229 5.914993 8.134222 26 6 0 0.062677 9.644582 2.768714 27 6 0 1.203458 9.323690 2.033177 28 6 0 1.350298 9.800762 0.738579 29 6 0 0.393823 10.599940 0.128344 30 6 0 -0.749688 10.926430 0.851604 31 6 0 -0.894274 10.448265 2.144985 32 1 0 4.024243 11.735322 5.973433 33 1 0 0.793833 12.501177 3.462054 34 1 0 0.850299 7.942211 5.352177 35 1 0 -2.242557 8.956600 4.125284 36 1 0 -2.739555 7.104316 8.979504 37 1 0 -0.985683 6.852023 10.484584 38 1 0 0.697525 5.832689 11.965100 39 1 0 3.163956 4.934975 8.549187 40 1 0 1.454667 5.937248 7.061540 41 1 0 1.972489 8.706370 2.480786 42 1 0 0.542987 10.955988 -0.885292 43 1 0 -1.530227 11.547963 0.425601 44 1 0 -0.974827 11.057143 4.873914 45 1 0 -0.276664 10.078841 6.177622 46 1 0 -0.498249 6.482897 3.650944 47 1 0 -2.273616 6.494572 3.601252 48 1 0 -1.346434 7.412660 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414143 3.858388 5.491478 2.827695 0.000000 6 N 5.917575 5.159554 6.045846 3.047679 1.349144 7 N 7.604048 5.269136 5.338167 4.416153 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351265 9 N 9.344871 12.619551 13.023932 8.918961 10.073623 10 C 7.198123 5.800805 5.913639 3.990307 2.080797 11 C 6.559093 3.966561 5.036755 3.752931 1.344753 12 C 4.052488 3.005828 5.794333 2.422953 1.442408 13 C 4.016688 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900307 2.441640 3.831594 15 C 3.744799 3.803040 5.648909 2.946740 5.025111 16 C 1.735309 4.200124 7.172809 2.922511 4.250365 17 C 1.714951 6.302183 9.520448 4.940415 5.874491 18 C 2.541750 6.310322 8.754661 4.026179 5.293016 19 C 8.184145 11.505256 12.134857 7.886119 9.076864 20 C 3.979980 7.583738 9.424505 4.683722 5.987633 21 C 4.700483 8.667650 10.763169 5.996307 6.959422 22 C 6.075093 9.888155 11.540049 6.874729 7.861840 23 C 6.759627 10.151787 11.112555 6.676677 7.915334 24 C 6.290318 9.249863 9.821593 5.529575 7.076207 25 C 4.973018 7.936089 8.907332 4.400391 6.065051 26 C 5.254780 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572760 28 C 7.602479 4.082177 1.346351 4.033657 4.571951 29 C 7.848389 3.620348 2.355913 4.946492 5.046108 30 C 6.926490 2.346925 3.614112 4.796912 4.628829 31 C 5.593848 1.355670 4.073099 3.684499 3.622579 32 H 7.992791 6.875013 6.525096 4.707907 3.122795 33 H 6.729534 3.346535 4.852779 4.245524 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236113 35 H 2.858916 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214318 10.600180 6.001774 6.792880 37 H 4.426914 8.677544 11.295235 6.500002 7.202523 38 H 6.776696 10.749510 12.580603 7.893519 8.701416 39 H 7.115672 9.692868 9.658491 5.725158 7.416465 40 H 4.911193 7.321499 7.915244 3.567420 5.592573 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887209 4.508559 2.599714 5.991348 6.008795 43 H 7.368379 2.559783 4.514116 5.766953 5.365655 44 H 4.108948 2.313026 6.127860 3.364893 2.072417 45 H 3.472616 3.844580 6.735665 2.717856 2.046438 46 H 4.221859 4.646647 5.538279 2.603945 5.144015 47 H 3.518554 4.379373 6.626899 3.933197 5.938422 48 H 4.646046 3.475287 4.927551 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428094 6.389155 0.000000 9 N 9.080915 11.158424 7.616915 0.000000 10 C 1.321595 1.358164 5.708392 9.846294 0.000000 11 C 2.203407 1.322025 5.621244 11.238248 2.086595 12 C 2.430439 3.594993 3.343565 9.958884 3.466709 13 C 3.268512 4.342282 2.936266 9.932650 4.233653 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704366 6.833220 3.156383 10.327385 6.707124 16 C 4.710076 6.397480 1.304278 8.879968 5.967639 17 C 5.995489 8.000926 2.305009 7.760191 7.315958 18 C 5.206150 7.320042 1.376169 6.856137 6.510295 19 C 8.151402 10.288461 6.471240 1.163345 9.003706 20 C 5.573506 7.803293 2.454856 5.389480 6.795823 21 C 6.460441 8.717493 3.724405 4.831534 7.646253 22 C 7.173285 9.427699 4.867728 3.509035 8.248522 23 C 7.104964 9.308407 5.075074 2.592286 8.078919 24 C 6.306521 8.455423 4.238823 3.509326 7.274784 25 C 5.490410 7.664142 2.858259 4.832229 6.592997 26 C 3.957608 4.230523 4.394418 11.253336 4.541630 27 C 4.286460 4.257656 5.157168 11.402653 4.592784 28 C 5.350694 4.781386 6.512093 12.711644 5.402983 29 C 6.051352 5.254551 7.186048 13.809895 6.095198 30 C 5.823445 5.228170 6.663108 13.695450 6.055943 31 C 4.846466 4.735920 5.331370 12.482960 5.329570 32 H 2.100616 2.150656 6.333969 9.546233 1.081663 33 H 3.230938 2.150396 6.103629 12.181245 3.146720 34 H 3.242451 4.990834 1.872160 8.084272 4.356849 35 H 5.084437 6.085364 3.317765 10.924914 6.119027 36 H 6.859381 8.892607 3.348997 7.722076 8.169203 37 H 6.822565 9.040788 4.065989 5.637481 8.038251 38 H 7.993621 10.234024 5.828126 3.490047 9.040030 39 H 6.579182 8.605100 4.881076 3.490968 7.419659 40 H 5.109000 7.161020 2.511433 5.648299 6.179059 41 H 4.072597 4.328644 4.902460 10.587071 4.387698 42 H 6.988533 5.960135 8.262370 14.807788 6.902692 43 H 6.628550 5.918219 7.425753 14.614154 6.840081 44 H 3.262610 3.967643 4.052719 10.891571 4.125043 45 H 2.527145 4.201040 2.745388 9.134485 3.762455 46 H 5.590973 6.852766 2.959197 9.580327 6.575517 47 H 6.617592 7.836833 3.472900 10.541604 7.684864 48 H 6.029046 6.810066 4.157566 11.271055 6.880216 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811080 3.913769 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162601 4.732608 4.781329 3.914692 4.691867 18 C 6.619177 4.331634 4.226596 3.661970 4.345316 19 C 10.280059 8.883222 8.850712 8.889015 9.228087 20 C 7.320542 5.299245 5.225585 4.916118 5.463734 21 C 8.294824 6.323205 6.462129 6.129662 6.763792 22 C 9.166002 7.399218 7.522827 7.323894 7.872012 23 C 9.168660 7.597675 7.555120 7.514635 7.902946 24 C 8.297207 6.772484 6.532926 6.569593 6.831154 25 C 7.331010 5.582356 5.284285 5.209800 5.523551 26 C 3.187112 2.502818 1.520209 2.534755 3.001416 27 C 3.557229 3.558726 2.529371 3.631775 3.688154 28 C 4.185274 4.691545 3.804255 4.784206 4.697733 29 C 4.494296 5.048772 4.347008 5.135730 5.138233 30 C 4.200955 4.366714 3.844401 4.425721 4.666323 31 C 3.552298 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157561 6.595697 7.552467 33 H 1.080664 2.847654 3.526311 4.801460 5.821279 34 H 4.363976 2.663330 1.921356 2.472349 3.049193 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080986 5.685915 5.840154 4.953272 5.697680 37 H 8.534394 6.468443 6.753667 6.299215 7.052528 38 H 9.997446 8.253887 8.482747 8.257864 8.857810 39 H 8.553843 7.242122 6.880432 7.045116 7.164632 40 H 6.797495 5.117081 4.578756 4.582208 4.736049 41 H 3.863163 3.802517 2.722929 3.875170 3.838200 42 H 5.318314 6.093916 5.431328 6.189494 6.109577 43 H 4.864499 5.049447 4.694522 5.099555 5.379723 44 H 2.728038 1.090511 2.193497 2.811288 4.225927 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988119 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032172 2.500747 3.716805 1.403196 22 C 5.971901 4.410169 3.771771 2.451252 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797194 24 C 5.532181 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868800 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977048 8.524010 12.809452 9.495016 30 C 5.864772 8.201849 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758231 7.926047 7.030351 8.799394 7.104493 33 H 5.676928 7.564171 7.156227 11.192542 8.008408 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215508 6.611636 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593340 2.152986 41 H 4.889235 7.110348 6.236388 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359451 5.080227 4.953281 9.799769 6.063455 45 H 2.558979 3.872410 3.486076 8.044665 4.415512 46 H 2.756285 4.797815 4.168873 8.518038 5.050295 47 H 2.702955 4.532702 4.421028 9.433047 5.596885 48 H 3.435156 5.726859 5.396925 10.189356 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968024 8.999710 8.949288 7.849514 6.649639 27 C 8.627078 9.520705 9.268768 8.057583 6.989306 28 C 10.013375 10.905014 10.627660 9.395694 8.354506 29 C 10.780242 11.773017 11.622376 10.444199 9.319622 30 C 10.267450 11.363580 11.376929 10.291429 9.073738 31 C 8.911871 10.034645 10.110801 9.076655 7.824030 32 H 7.864035 8.295932 8.019462 7.269395 6.781797 33 H 9.012482 9.970219 10.029846 9.139223 8.090635 34 H 5.029977 5.920662 5.768061 4.661270 3.470930 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940043 4.261531 5.278850 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174435 8.951734 8.568081 7.305833 6.341278 42 H 11.858813 12.839128 12.658988 11.461003 10.359978 43 H 11.003258 12.152267 12.248428 11.207985 9.956726 44 H 7.009019 8.164332 8.484995 7.726759 6.498036 45 H 5.334261 6.431817 6.740005 6.042433 4.861766 46 H 6.414794 7.393732 7.255761 6.089309 4.861982 47 H 6.811168 7.960488 8.092406 7.110129 5.798308 48 H 7.818126 8.910501 8.888983 7.764515 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507760 5.412801 6.188392 6.973816 7.048252 33 H 3.029099 3.507977 3.875463 3.858541 3.417123 34 H 3.192600 3.612336 4.998950 5.878803 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101934 36 H 7.271821 8.290021 9.587000 10.019007 9.199505 37 H 8.272369 9.073465 10.446841 11.099623 10.461873 38 H 9.975323 10.539742 11.925036 12.764314 12.310581 39 H 8.075407 8.097084 9.379277 10.520270 10.510325 40 H 5.840404 6.067581 7.410632 8.422310 8.265254 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465135 5.683970 6.108589 5.413744 46 H 3.330048 3.685523 4.786149 5.491316 5.257805 47 H 4.009233 4.748980 5.679660 6.002530 5.433626 48 H 2.665101 3.207616 3.966975 4.283605 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364381 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428310 4.984734 4.935577 0.000000 35 H 2.822147 7.099982 4.714187 3.478508 0.000000 36 H 7.829286 8.731075 8.488415 5.171714 5.219332 37 H 9.082413 8.324450 9.186705 5.558862 6.815400 38 H 10.966860 9.044789 10.806470 6.942922 8.936757 39 H 9.374402 7.322522 9.420394 4.961588 8.060694 40 H 7.073847 6.434623 7.515196 2.703157 5.604245 41 H 3.371245 5.057947 4.093003 3.176182 4.531402 42 H 3.392061 7.731016 4.620601 6.934213 6.071464 43 H 2.137768 7.852750 3.940802 6.552824 4.572770 44 H 2.797191 5.163291 2.684537 3.641789 2.565125 45 H 4.096349 4.613396 3.793149 2.552762 3.055528 46 H 4.260152 7.309916 6.158316 2.615793 3.063792 47 H 4.433395 8.529697 6.745956 3.862673 2.517371 48 H 3.079702 7.765081 5.621473 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757324 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732134 9.991786 7.243515 5.377684 42 H 11.087140 12.184147 13.834907 11.494846 9.443042 43 H 9.714820 11.114473 13.068560 11.478659 9.188329 44 H 5.966153 7.011617 8.965300 8.253369 6.074659 45 H 4.771182 5.428166 7.243877 6.627333 4.575107 46 H 5.814050 6.860940 8.424835 6.308772 3.967843 47 H 5.432723 7.011904 8.900545 7.515423 5.117059 48 H 6.732095 8.111674 9.907496 8.018149 5.634685 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539708 7.164214 6.067576 1.773178 0.000000 46 H 3.523868 6.455242 6.092841 4.758835 4.400456 47 H 4.917001 6.925790 6.014495 4.911576 4.844840 48 H 3.563061 5.188501 4.586301 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718231233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174171760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3027 2457. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000252 -0.000002968 -0.000001929 2 9 -0.000000537 -0.000001560 -0.000000871 3 9 0.000002039 0.000002645 0.000001345 4 8 0.000000605 0.000000702 0.000000562 5 7 -0.000001804 0.000000469 0.000000862 6 7 -0.000002552 0.000001667 0.000001412 7 7 -0.000002774 0.000002276 0.000001919 8 7 0.000000475 -0.000000856 -0.000000648 9 7 0.000000178 0.000001938 0.000001277 10 6 -0.000002692 0.000002136 0.000001832 11 6 -0.000002428 0.000001162 0.000001123 12 6 -0.000001355 -0.000000212 0.000000071 13 6 0.000000002 -0.000000242 -0.000000102 14 6 0.000000782 -0.000001258 -0.000000992 15 6 0.000002285 -0.000001255 -0.000001254 16 6 0.000000458 -0.000001582 -0.000001035 17 6 -0.000000280 -0.000002611 -0.000001468 18 6 0.000000021 -0.000001381 -0.000001007 19 6 -0.000000041 0.000001432 0.000000761 20 6 0.000000021 -0.000000683 -0.000000527 21 6 -0.000000649 -0.000001134 -0.000000438 22 6 -0.000000787 -0.000000343 -0.000000101 23 6 0.000000200 0.000000650 0.000000363 24 6 0.000000818 0.000001083 0.000000592 25 6 0.000000776 0.000000434 0.000000141 26 6 0.000000522 0.000000159 -0.000000044 27 6 0.000001047 0.000001284 0.000000682 28 6 0.000001654 0.000001565 0.000000594 29 6 0.000001076 0.000000871 0.000000395 30 6 0.000000357 -0.000000179 -0.000000181 31 6 0.000000302 -0.000000601 -0.000000413 32 1 -0.000002987 0.000003041 0.000002518 33 1 -0.000002287 0.000000695 0.000000844 34 1 0.000000489 0.000000573 0.000000040 35 1 0.000000394 -0.000001994 -0.000001313 36 1 -0.000000778 -0.000003139 -0.000001882 37 1 -0.000001309 -0.000001920 -0.000000964 38 1 -0.000001243 -0.000000710 -0.000000230 39 1 0.000001373 0.000001943 0.000000967 40 1 0.000001346 0.000000693 0.000000231 41 1 0.000001464 0.000001853 0.000000901 42 1 0.000001382 0.000001160 0.000000458 43 1 0.000000177 -0.000000800 -0.000000550 44 1 -0.000001809 -0.000001033 -0.000000246 45 1 -0.000001698 -0.000000695 -0.000000160 46 1 0.000002699 -0.000000420 -0.000000761 47 1 0.000002736 -0.000001897 -0.000001712 48 1 0.000002591 -0.000000957 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000049 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -4.55D-12 DEPred=-1.49D-11 R= 3.06D-01 Trust test= 3.06D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.44292514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.680654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476726 0.053991 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925218 7 7 0 2.701529 12.489223 4.454502 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699288 5.502535 11 6 0 1.454762 12.114421 4.224617 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296647 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915031 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323685 2.033165 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024238 11.735297 5.973502 33 1 0 0.793897 12.501142 3.462031 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104304 8.979497 37 1 0 -0.985710 6.851971 10.484577 38 1 0 0.697501 5.832644 11.965093 39 1 0 3.163992 4.935045 8.549194 40 1 0 1.454699 5.937308 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530239 11.547966 0.425598 44 1 0 -0.974819 11.057158 4.873906 45 1 0 -0.276673 10.078845 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601254 48 1 0 -1.346444 7.412665 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491499 2.827683 0.000000 6 N 5.917560 5.159565 6.045907 3.047687 1.349144 7 N 7.604052 5.269163 5.338196 4.416128 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619551 13.023941 8.918965 10.073599 10 C 7.198113 5.800826 5.913702 3.990299 2.080796 11 C 6.559107 3.966584 5.036754 3.752901 1.344753 12 C 4.052497 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744792 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250358 17 C 1.714952 6.302187 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505256 12.134864 7.886122 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959428 22 C 6.075092 9.888163 11.540063 6.874740 7.861840 23 C 6.759628 10.151787 11.112560 6.676680 7.915312 24 C 6.290320 9.249856 9.821587 5.529567 7.076164 25 C 4.973020 7.936082 8.907323 4.400380 6.065008 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848387 3.620348 2.355913 4.946493 5.046131 30 C 6.926491 2.346925 3.614112 4.796913 4.628850 31 C 5.593850 1.355670 4.073099 3.684500 3.622594 32 H 7.992773 6.875035 6.525180 4.707905 3.122795 33 H 6.729561 3.346561 4.852737 4.245485 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244355 3.361191 4.105574 36 H 2.451071 7.214322 10.600178 6.001777 6.792881 37 H 4.426912 8.677562 11.295256 6.500022 7.202549 38 H 6.776694 10.749522 12.580623 7.893535 8.701428 39 H 7.115675 9.692855 9.658477 5.725141 7.416406 40 H 4.911198 7.321485 7.915223 3.567394 5.592509 41 H 6.561698 4.514862 2.593015 2.248478 3.694296 42 H 8.887207 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108970 2.313022 6.127860 3.364892 2.072418 45 H 3.472617 3.844570 6.735674 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518542 4.379378 6.626886 3.933199 5.938421 48 H 4.646040 3.475292 4.927538 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846233 0.000000 11 C 2.203407 1.322025 5.621225 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342278 2.936266 9.932653 4.233659 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833218 3.156387 10.327392 6.707127 16 C 4.710060 6.397470 1.304278 8.879969 5.967623 17 C 5.995466 8.000919 2.305009 7.760191 7.315936 18 C 5.206122 7.320020 1.376169 6.856138 6.510263 19 C 8.151364 10.288404 6.471241 1.163345 9.003646 20 C 5.573472 7.803258 2.454857 5.389480 6.795780 21 C 6.460428 8.717483 3.724408 4.831534 7.646231 22 C 7.173267 9.427678 4.867730 3.509034 8.248493 23 C 7.104927 9.308355 5.075075 2.592286 8.078863 24 C 6.306464 8.455345 4.238822 3.509326 7.274704 25 C 5.490352 7.664070 2.858258 4.832229 6.592922 26 C 3.957639 4.230537 4.394417 11.253340 4.541658 27 C 4.286507 4.257671 5.157167 11.402660 4.592827 28 C 5.350748 4.781417 6.512091 12.711651 5.403040 29 C 6.051402 5.254594 7.186047 13.809901 6.095256 30 C 5.823483 5.228213 6.663107 13.695454 6.055990 31 C 4.846494 4.735950 5.331370 12.482963 5.329604 32 H 2.100616 2.150657 6.333933 9.546155 1.081664 33 H 3.230938 2.150396 6.103615 12.181211 3.146720 34 H 3.242442 4.990803 1.872158 8.084276 4.356828 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859357 8.892602 3.348997 7.722078 8.169181 37 H 6.822569 9.040805 4.065994 5.637479 8.038253 38 H 7.993614 10.234019 5.828129 3.490046 9.040014 39 H 6.579111 8.604997 4.881074 3.490969 7.419558 40 H 5.108924 7.160925 2.511430 5.648299 6.178964 41 H 4.072646 4.328646 4.902459 10.587078 4.387734 42 H 6.988586 5.960184 8.262369 14.807794 6.902756 43 H 6.628584 5.918267 7.425753 14.614157 6.840128 44 H 3.262605 3.967650 4.052726 10.891574 4.125042 45 H 2.527134 4.201039 2.745382 9.134488 3.762447 46 H 5.590980 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029063 6.810071 4.157570 11.271063 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331638 4.226599 3.661970 4.345315 19 C 10.280023 8.883221 8.850714 8.889018 9.228093 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323224 6.462142 6.129666 6.763791 22 C 9.165997 7.399233 7.522838 7.323898 7.872013 23 C 9.168627 7.597675 7.555122 7.514638 7.902951 24 C 8.297149 6.772468 6.532919 6.569593 6.831163 25 C 7.330955 5.582338 5.284276 5.209799 5.523561 26 C 3.187112 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558732 2.529371 3.631771 3.688146 28 C 4.185278 4.691551 3.804255 4.784201 4.697724 29 C 4.494314 5.048777 4.347008 5.135726 5.138225 30 C 4.200980 4.366716 3.844401 4.425720 4.666320 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526293 4.801459 5.821268 34 H 4.363946 2.663326 1.921355 2.472348 3.049195 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685925 5.840158 4.953271 5.697674 37 H 8.534424 6.468477 6.753688 6.299222 7.052523 38 H 9.997456 8.253911 8.482763 8.257869 8.857808 39 H 8.553763 7.242094 6.880418 7.045114 7.164645 40 H 6.797417 5.117048 4.578735 4.582205 4.736065 41 H 3.863145 3.802523 2.722930 3.875166 3.838191 42 H 5.318334 6.093921 5.431328 6.189490 6.109569 43 H 4.864529 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977048 8.524011 12.809457 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926013 7.030309 8.799318 7.104438 33 H 5.676930 7.564189 7.156226 11.192511 8.008397 34 H 2.412848 4.131835 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765633 8.639022 13.542160 9.826066 44 H 3.359462 5.080247 4.953294 9.799772 6.063465 45 H 2.558972 3.872415 3.486078 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649631 27 C 8.627090 9.520718 9.268772 8.057577 6.989297 28 C 10.013388 10.905027 10.627664 9.395688 8.354498 29 C 10.780255 11.773029 11.622380 10.444193 9.319614 30 C 10.267462 11.363591 11.376932 10.291423 9.073730 31 C 8.911882 10.034655 10.110803 9.076649 7.824023 32 H 7.864000 8.295888 8.019390 7.269301 6.781710 33 H 9.012496 9.970223 10.029821 9.139171 8.090587 34 H 5.029988 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305827 6.341269 42 H 11.858825 12.839140 12.658992 11.460997 10.359970 43 H 11.003269 12.152277 12.248430 11.207979 9.956719 44 H 7.009045 8.164352 8.485001 7.726750 6.498027 45 H 5.334282 6.431835 6.740008 6.042420 4.861749 46 H 6.414793 7.393734 7.255768 6.089322 4.861994 47 H 6.811160 7.960482 8.092410 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412856 6.188464 6.973887 7.048308 33 H 3.029077 3.507938 3.875429 3.858526 3.417128 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272390 9.073486 10.446862 11.099644 10.461893 38 H 9.975340 10.539760 11.925055 12.764332 12.310598 39 H 8.075393 8.097070 9.379263 10.520256 10.510312 40 H 5.840385 6.067560 7.410612 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960107 4.030723 45 H 3.453170 4.465141 5.683977 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207608 3.966964 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984715 4.935544 0.000000 35 H 2.822147 7.099984 4.714202 3.478505 0.000000 36 H 7.829289 8.731040 8.488439 5.171716 5.219331 37 H 9.082433 8.324438 9.186745 5.558879 6.815407 38 H 10.966876 9.044759 10.806490 6.942937 8.936761 39 H 9.374389 7.322407 9.420319 4.961575 8.060691 40 H 7.073831 6.434519 7.515123 2.703133 5.604241 41 H 3.371245 5.057998 4.092955 3.176184 4.531398 42 H 3.392061 7.731096 4.620589 6.934213 6.071461 43 H 2.137768 7.852804 3.940822 6.552823 4.572769 44 H 2.797188 5.163289 2.684555 3.641788 2.565134 45 H 4.096346 4.613386 3.793157 2.552760 3.055518 46 H 4.260152 7.309917 6.158292 2.615798 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079702 7.765100 5.621461 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732155 9.991805 7.243500 5.377661 42 H 11.087140 12.184167 13.834925 11.494832 9.443025 43 H 9.714822 11.114492 13.068576 11.478647 9.188315 44 H 5.966174 7.011658 8.965329 8.253348 6.074634 45 H 4.771189 5.428202 7.243904 6.627310 4.575075 46 H 5.814044 6.860935 8.424834 6.308788 3.967863 47 H 5.432711 7.011889 8.900536 7.515444 5.117084 48 H 6.732089 8.111672 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956713 4.509637 0.000000 45 H 4.539717 7.164218 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400454 47 H 4.916991 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716401329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172342383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2836 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000003046 -0.000001863 2 9 -0.000000443 -0.000001613 -0.000000982 3 9 0.000002214 0.000002626 0.000001235 4 8 0.000000641 0.000000812 0.000000185 5 7 -0.000002186 0.000001023 0.000000730 6 7 -0.000001956 0.000001211 0.000001194 7 7 -0.000002917 0.000002151 0.000001710 8 7 0.000000319 -0.000000906 -0.000000634 9 7 0.000000068 0.000001971 0.000001173 10 6 -0.000002772 0.000002311 0.000002260 11 6 -0.000002411 0.000001015 0.000001221 12 6 -0.000001460 -0.000000487 -0.000000009 13 6 0.000000232 -0.000000062 -0.000000181 14 6 0.000000736 -0.000001305 -0.000000928 15 6 0.000002305 -0.000001025 -0.000001038 16 6 0.000000345 -0.000001707 -0.000001146 17 6 -0.000000424 -0.000002507 -0.000001642 18 6 0.000000081 -0.000001410 -0.000000815 19 6 0.000000236 0.000001344 0.000000964 20 6 0.000000025 -0.000000681 -0.000000376 21 6 -0.000000728 -0.000001015 -0.000000691 22 6 -0.000000550 -0.000000453 -0.000000150 23 6 -0.000000064 0.000000733 0.000000474 24 6 0.000000765 0.000001090 0.000000500 25 6 0.000000734 0.000000382 0.000000115 26 6 0.000000501 0.000000207 0.000000084 27 6 0.000001269 0.000001250 0.000000537 28 6 0.000001270 0.000001614 0.000000918 29 6 0.000001183 0.000000878 0.000000287 30 6 0.000000530 -0.000000232 -0.000000227 31 6 0.000000026 -0.000000478 -0.000000292 32 1 -0.000002971 0.000003077 0.000002474 33 1 -0.000002255 0.000000697 0.000000906 34 1 0.000000626 0.000000331 0.000000332 35 1 0.000000323 -0.000001973 -0.000001339 36 1 -0.000000642 -0.000003163 -0.000001862 37 1 -0.000001300 -0.000001875 -0.000000973 38 1 -0.000001228 -0.000000691 -0.000000215 39 1 0.000001375 0.000001908 0.000000991 40 1 0.000001315 0.000000714 0.000000189 41 1 0.000001448 0.000001848 0.000000920 42 1 0.000001355 0.000001154 0.000000515 43 1 0.000000137 -0.000000804 -0.000000537 44 1 -0.000001851 -0.000001014 -0.000000377 45 1 -0.000001713 -0.000000562 -0.000000037 46 1 0.000002716 -0.000000432 -0.000000772 47 1 0.000002715 -0.000001956 -0.000001737 48 1 0.000002602 -0.000000953 -0.000001091 ------------------------------------------------------------------- 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 0.000000217 RMS 0.000000048 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= 3.87D-11 DEPred=-1.68D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.29040527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151555D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 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D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.065418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463416 9.476741 0.054008 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083134 11.159730 5.095708 6 7 0 2.108409 10.875180 5.925185 7 7 0 2.701497 12.489253 4.454482 8 7 0 -0.529409 7.361504 6.476529 9 7 0 3.815039 4.264634 11.912756 10 6 0 3.051151 11.699307 5.502497 11 6 0 1.454730 12.114443 4.224616 12 6 0 -0.144501 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387671 8.321920 4.372471 15 6 0 -1.376571 7.099658 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296651 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736812 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089839 6.417467 10.052388 22 6 0 0.857302 5.853094 10.892014 23 6 0 2.034604 5.316316 10.349438 24 6 0 2.251949 5.351322 8.964666 25 6 0 1.295234 5.915002 8.134223 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203455 9.323689 2.033175 28 6 0 1.350295 9.800759 0.738576 29 6 0 0.393819 10.599938 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144984 32 1 0 4.024243 11.735318 5.973445 33 1 0 0.793845 12.501170 3.462049 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956603 4.125285 36 1 0 -2.739557 7.104312 8.979503 37 1 0 -0.985690 6.852010 10.484583 38 1 0 0.697518 5.832677 11.965098 39 1 0 3.163965 4.934992 8.549189 40 1 0 1.454675 5.937263 7.061542 41 1 0 1.972486 8.706368 2.480784 42 1 0 0.542983 10.955985 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974825 11.057146 4.873913 45 1 0 -0.276665 10.078842 6.177621 46 1 0 -0.498250 6.482898 3.650943 47 1 0 -2.273617 6.494574 3.601253 48 1 0 -1.346437 7.412662 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414145 3.858390 5.491482 2.827692 0.000000 6 N 5.917574 5.159556 6.045857 3.047681 1.349144 7 N 7.604050 5.269141 5.338173 4.416148 2.190411 8 N 2.553796 5.229276 7.394593 2.727142 4.351262 9 N 9.344871 12.619551 13.023934 8.918962 10.073619 10 C 7.198123 5.800809 5.913651 3.990305 2.080796 11 C 6.559097 3.966565 5.036755 3.752924 1.344753 12 C 4.052491 3.005827 5.794335 2.422952 1.442408 13 C 4.016689 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744797 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250364 17 C 1.714952 6.302185 9.520448 4.940415 5.874493 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505256 12.134858 7.886120 9.076860 20 C 3.979980 7.583738 9.424505 4.683723 5.987631 21 C 4.700483 8.667653 10.763172 5.996310 6.959426 22 C 6.075093 9.888157 11.540052 6.874731 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915331 24 C 6.290318 9.249861 9.821590 5.529573 7.076198 25 C 4.973019 7.936087 8.907329 4.400389 6.065042 26 C 5.254781 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926491 2.346925 3.614112 4.796912 4.628833 31 C 5.593849 1.355670 4.073099 3.684499 3.622581 32 H 7.992789 6.875017 6.525112 4.707907 3.122795 33 H 6.729540 3.346539 4.852770 4.245516 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236110 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214320 10.600179 6.001775 6.792881 37 H 4.426914 8.677549 11.295240 6.500007 7.202532 38 H 6.776696 10.749513 12.580607 7.893523 8.701421 39 H 7.115673 9.692865 9.658486 5.725153 7.416452 40 H 4.911194 7.321495 7.915238 3.567414 5.592559 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887209 4.508559 2.599714 5.991348 6.008799 43 H 7.368380 2.559783 4.514116 5.766953 5.365659 44 H 4.108953 2.313026 6.127860 3.364893 2.072417 45 H 3.472617 3.844578 6.735666 2.717856 2.046437 46 H 4.221858 4.646647 5.538276 2.603945 5.144014 47 H 3.518551 4.379374 6.626896 3.933198 5.938422 48 H 4.646044 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080909 11.158413 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846283 0.000000 11 C 2.203407 1.322025 5.621240 11.238240 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397478 1.304278 8.879968 5.967637 17 C 5.995486 8.000926 2.305009 7.760191 7.315955 18 C 5.206146 7.320039 1.376169 6.856137 6.510290 19 C 8.151395 10.288451 6.471240 1.163345 9.003695 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460441 8.717494 3.724406 4.831534 7.646251 22 C 7.173284 9.427698 4.867728 3.509034 8.248519 23 C 7.104958 9.308398 5.075074 2.592286 8.078909 24 C 6.306509 8.455407 4.238823 3.509326 7.274768 25 C 5.490398 7.664127 2.858259 4.832229 6.592982 26 C 3.957614 4.230525 4.394418 11.253337 4.541635 27 C 4.286469 4.257659 5.157168 11.402654 4.592792 28 C 5.350704 4.781392 6.512092 12.711645 5.402994 29 C 6.051362 5.254558 7.186048 13.809896 6.095209 30 C 5.823452 5.228178 6.663108 13.695451 6.055952 31 C 4.846472 4.735925 5.331370 12.482961 5.329576 32 H 2.100616 2.150656 6.333963 9.546219 1.081664 33 H 3.230938 2.150395 6.103626 12.181239 3.146720 34 H 3.242449 4.990828 1.872160 8.084273 4.356845 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859378 8.892607 3.348997 7.722076 8.169201 37 H 6.822570 9.040796 4.065990 5.637481 8.038256 38 H 7.993623 10.234027 5.828127 3.490047 9.040030 39 H 6.579166 8.605078 4.881075 3.490968 7.419637 40 H 5.108983 7.160999 2.511432 5.648299 6.179038 41 H 4.072607 4.328645 4.902460 10.587072 4.387705 42 H 6.988543 5.960144 8.262370 14.807789 6.902704 43 H 6.628556 5.918228 7.425753 14.614154 6.840090 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852763 2.959198 9.580329 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732611 4.781330 3.914692 4.691865 18 C 6.619175 4.331636 4.226597 3.661970 4.345315 19 C 10.280053 8.883222 8.850712 8.889016 9.228088 20 C 7.320539 5.299246 5.225585 4.916118 5.463734 21 C 8.294827 6.323211 6.462133 6.129663 6.763791 22 C 9.166003 7.399222 7.522830 7.323895 7.872012 23 C 9.168654 7.597675 7.555120 7.514636 7.902947 24 C 8.297195 6.772480 6.532924 6.569593 6.831156 25 C 7.330998 5.582352 5.284283 5.209800 5.523553 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697731 29 C 4.494299 5.048773 4.347008 5.135729 5.138231 30 C 4.200959 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526307 4.801459 5.821276 34 H 4.363970 2.663330 1.921356 2.472349 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080990 5.685918 5.840155 4.953272 5.697678 37 H 8.534403 6.468452 6.753672 6.299217 7.052526 38 H 9.997451 8.253893 8.482751 8.257865 8.857809 39 H 8.553826 7.242115 6.880429 7.045115 7.164635 40 H 6.797478 5.117073 4.578750 4.582207 4.736053 41 H 3.863159 3.802518 2.722929 3.875169 3.838198 42 H 5.318317 6.093917 5.431328 6.189493 6.109575 43 H 4.864504 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988116 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032172 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758228 7.926042 7.030344 8.799380 7.104484 33 H 5.676929 7.564175 7.156227 11.192536 8.008406 34 H 2.412851 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359453 5.080231 4.953284 9.799770 6.063457 45 H 2.558978 3.872413 3.486078 8.044666 4.415513 46 H 2.756285 4.797814 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949289 7.849512 6.649637 27 C 8.627080 9.520708 9.268769 8.057581 6.989303 28 C 10.013378 10.905017 10.627660 9.395692 8.354504 29 C 10.780245 11.773019 11.622377 10.444197 9.319620 30 C 10.267453 11.363583 11.376930 10.291427 9.073736 31 C 8.911874 10.034648 10.110801 9.076653 7.824028 32 H 7.864031 8.295927 8.019449 7.269377 6.781780 33 H 9.012486 9.970222 10.029842 9.139211 8.090625 34 H 5.029980 5.920664 5.768061 4.661268 3.470927 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174438 8.951737 8.568082 7.305831 6.341275 42 H 11.858816 12.839131 12.658989 11.461001 10.359975 43 H 11.003261 12.152269 12.248428 11.207983 9.956724 44 H 7.009025 8.164337 8.484997 7.726757 6.498034 45 H 5.334266 6.431822 6.740005 6.042430 4.861761 46 H 6.414794 7.393733 7.255763 6.089312 4.861985 47 H 6.811165 7.960486 8.092407 7.110132 5.798312 48 H 7.818126 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507766 5.412812 6.188406 6.973830 7.048262 33 H 3.029094 3.507969 3.875456 3.858537 3.417123 34 H 3.192600 3.612335 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271821 8.290021 9.587001 10.019007 9.199506 37 H 8.272374 9.073470 10.446846 11.099628 10.461878 38 H 9.975327 10.539746 11.925041 12.764319 12.310586 39 H 8.075403 8.097080 9.379273 10.520266 10.510322 40 H 5.840399 6.067575 7.410627 8.422305 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030725 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685521 4.786146 5.491313 5.257804 47 H 4.009233 4.748978 5.679658 6.002529 5.433625 48 H 2.665101 3.207615 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364388 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428309 4.984731 4.935571 0.000000 35 H 2.822147 7.099983 4.714190 3.478507 0.000000 36 H 7.829287 8.731070 8.488421 5.171715 5.219332 37 H 9.082418 8.324452 9.186716 5.558866 6.815402 38 H 10.966864 9.044788 10.806476 6.942926 8.936758 39 H 9.374399 7.322498 9.420377 4.961584 8.060693 40 H 7.073843 6.434600 7.515179 2.703151 5.604244 41 H 3.371245 5.057957 4.092993 3.176182 4.531401 42 H 3.392061 7.731031 4.620598 6.934213 6.071464 43 H 2.137768 7.852760 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309916 6.158310 2.615794 3.063792 47 H 4.433395 8.529697 6.745954 3.862673 2.517371 48 H 3.079701 7.765085 5.621470 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732139 9.991790 7.243511 5.377677 42 H 11.087140 12.184152 13.834911 11.494842 9.443038 43 H 9.714821 11.114478 13.068564 11.478656 9.188325 44 H 5.966158 7.011627 8.965307 8.253364 6.074652 45 H 4.771185 5.428176 7.243884 6.627327 4.575099 46 H 5.814049 6.860939 8.424835 6.308776 3.967848 47 H 5.432720 7.011900 8.900543 7.515428 5.117065 48 H 6.732093 8.111674 9.907496 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455239 6.092840 4.758836 4.400456 47 H 4.916999 6.925788 6.014494 4.911577 4.844839 48 H 3.563059 5.188499 4.586300 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717765908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173706527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000213 -0.000002995 -0.000001893 2 9 -0.000000543 -0.000001563 -0.000000867 3 9 0.000002041 0.000002649 0.000001346 4 8 0.000000614 0.000000700 0.000000513 5 7 -0.000001968 0.000000363 0.000000873 6 7 -0.000002461 0.000001663 0.000001417 7 7 -0.000002679 0.000002159 0.000002015 8 7 0.000000523 -0.000000864 -0.000000666 9 7 0.000000162 0.000001944 0.000001263 10 6 -0.000002683 0.000002281 0.000001738 11 6 -0.000002339 0.000001258 0.000001174 12 6 -0.000001388 -0.000000266 0.000000055 13 6 0.000000062 -0.000000230 -0.000000080 14 6 0.000000772 -0.000001284 -0.000000990 15 6 0.000002290 -0.000001224 -0.000001225 16 6 0.000000393 -0.000001568 -0.000001074 17 6 -0.000000339 -0.000002586 -0.000001491 18 6 -0.000000045 -0.000001379 -0.000000961 19 6 -0.000000018 0.000001427 0.000000775 20 6 0.000000025 -0.000000688 -0.000000476 21 6 -0.000000681 -0.000001108 -0.000000444 22 6 -0.000000752 -0.000000363 -0.000000116 23 6 0.000000190 0.000000647 0.000000394 24 6 0.000000824 0.000001080 0.000000597 25 6 0.000000804 0.000000412 0.000000112 26 6 0.000000499 0.000000166 -0.000000019 27 6 0.000001110 0.000001277 0.000000629 28 6 0.000001624 0.000001571 0.000000620 29 6 0.000001072 0.000000873 0.000000400 30 6 0.000000400 -0.000000189 -0.000000208 31 6 0.000000256 -0.000000568 -0.000000427 32 1 -0.000003039 0.000003032 0.000002491 33 1 -0.000002335 0.000000708 0.000000805 34 1 0.000000499 0.000000546 0.000000080 35 1 0.000000378 -0.000001983 -0.000001320 36 1 -0.000000737 -0.000003141 -0.000001901 37 1 -0.000001300 -0.000001913 -0.000000974 38 1 -0.000001245 -0.000000704 -0.000000224 39 1 0.000001370 0.000001938 0.000000967 40 1 0.000001336 0.000000700 0.000000216 41 1 0.000001463 0.000001850 0.000000909 42 1 0.000001380 0.000001158 0.000000468 43 1 0.000000175 -0.000000804 -0.000000543 44 1 -0.000001824 -0.000001021 -0.000000274 45 1 -0.000001703 -0.000000677 -0.000000135 46 1 0.000002704 -0.000000424 -0.000000761 47 1 0.000002734 -0.000001902 -0.000001714 48 1 0.000002593 -0.000000954 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000041 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.14D-11 DEPred=-1.07D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.76421522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00002 -0.00002 2.58891 D16 0.54002 -0.00000 0.00000 -0.00002 -0.00002 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 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 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.640040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108397 10.875177 5.925216 7 7 0 2.701528 12.489223 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699288 5.502533 11 6 0 1.454761 12.114422 4.224617 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915031 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033165 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024239 11.735296 5.973499 33 1 0 0.793895 12.501143 3.462032 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104303 8.979497 37 1 0 -0.985710 6.851971 10.484578 38 1 0 0.697501 5.832645 11.965093 39 1 0 3.163991 4.935044 8.549193 40 1 0 1.454699 5.937307 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542966 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425598 44 1 0 -0.974819 11.057158 4.873906 45 1 0 -0.276673 10.078845 6.177616 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346444 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491498 2.827683 0.000000 6 N 5.917561 5.159565 6.045904 3.047687 1.349144 7 N 7.604053 5.269163 5.338194 4.416128 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619551 13.023940 8.918964 10.073599 10 C 7.198114 5.800826 5.913699 3.990299 2.080796 11 C 6.559107 3.966584 5.036754 3.752902 1.344753 12 C 4.052497 3.005825 5.794340 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959428 22 C 6.075093 9.888163 11.540062 6.874739 7.861840 23 C 6.759628 10.151787 11.112559 6.676679 7.915313 24 C 6.290320 9.249855 9.821586 5.529567 7.076164 25 C 4.973020 7.936082 8.907323 4.400380 6.065009 26 C 5.254782 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992774 6.875035 6.525176 4.707905 3.122795 33 H 6.729561 3.346561 4.852738 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600178 6.001777 6.792881 37 H 4.426912 8.677562 11.295255 6.500021 7.202549 38 H 6.776694 10.749522 12.580622 7.893535 8.701428 39 H 7.115675 9.692855 9.658476 5.725141 7.416406 40 H 4.911198 7.321484 7.915223 3.567394 5.592510 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991350 6.008818 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108971 2.313022 6.127859 3.364892 2.072418 45 H 3.472617 3.844570 6.735673 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518542 4.379378 6.626887 3.933199 5.938421 48 H 4.646040 3.475291 4.927539 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846234 0.000000 11 C 2.203407 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995467 8.000919 2.305009 7.760191 7.315937 18 C 5.206123 7.320020 1.376169 6.856138 6.510264 19 C 8.151364 10.288405 6.471241 1.163345 9.003647 20 C 5.573473 7.803259 2.454857 5.389480 6.795781 21 C 6.460428 8.717483 3.724408 4.831534 7.646232 22 C 7.173267 9.427679 4.867730 3.509034 8.248493 23 C 7.104927 9.308356 5.075075 2.592286 8.078863 24 C 6.306464 8.455346 4.238822 3.509326 7.274705 25 C 5.490353 7.664071 2.858258 4.832229 6.592923 26 C 3.957637 4.230536 4.394417 11.253339 4.541657 27 C 4.286505 4.257670 5.157167 11.402659 4.592825 28 C 5.350746 4.781416 6.512091 12.711650 5.403037 29 C 6.051400 5.254592 7.186047 13.809900 6.095254 30 C 5.823481 5.228212 6.663107 13.695453 6.055989 31 C 4.846493 4.735949 5.331370 12.482962 5.329603 32 H 2.100616 2.150656 6.333934 9.546156 1.081663 33 H 3.230938 2.150396 6.103616 12.181212 3.146720 34 H 3.242442 4.990803 1.872158 8.084276 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859358 8.892603 3.348997 7.722078 8.169182 37 H 6.822569 9.040805 4.065994 5.637479 8.038254 38 H 7.993614 10.234019 5.828129 3.490046 9.040015 39 H 6.579112 8.604998 4.881074 3.490969 7.419559 40 H 5.108925 7.160926 2.511430 5.648299 6.178965 41 H 4.072644 4.328645 4.902458 10.587077 4.387732 42 H 6.988584 5.960182 8.262369 14.807793 6.902753 43 H 6.628583 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967649 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732617 4.781333 3.914692 4.691862 18 C 6.619167 4.331638 4.226599 3.661970 4.345315 19 C 10.280023 8.883221 8.850714 8.889018 9.228093 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323224 6.462142 6.129666 6.763791 22 C 9.165997 7.399233 7.522838 7.323898 7.872013 23 C 9.168628 7.597674 7.555122 7.514637 7.902951 24 C 8.297150 6.772468 6.532918 6.569593 6.831163 25 C 7.330956 5.582338 5.284276 5.209799 5.523560 26 C 3.187112 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558731 2.529371 3.631771 3.688146 28 C 4.185278 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138226 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801459 5.821268 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685925 5.840158 4.953271 5.697674 37 H 8.534423 6.468477 6.753687 6.299222 7.052524 38 H 9.997456 8.253910 8.482763 8.257869 8.857808 39 H 8.553764 7.242095 6.880418 7.045114 7.164645 40 H 6.797418 5.117048 4.578735 4.582205 4.736064 41 H 3.863146 3.802523 2.722930 3.875166 3.838191 42 H 5.318334 6.093920 5.431328 6.189490 6.109570 43 H 4.864529 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758211 7.926015 7.030310 8.799319 7.104439 33 H 5.676931 7.564189 7.156226 11.192512 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359462 5.080247 4.953294 9.799772 6.063465 45 H 2.558973 3.872416 3.486079 8.044669 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649630 27 C 8.627090 9.520717 9.268772 8.057577 6.989297 28 C 10.013388 10.905026 10.627664 9.395688 8.354498 29 C 10.780254 11.773028 11.622379 10.444192 9.319614 30 C 10.267462 11.363590 11.376932 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824023 32 H 7.864001 8.295889 8.019391 7.269302 6.781711 33 H 9.012496 9.970223 10.029821 9.139172 8.090588 34 H 5.029988 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568085 7.305826 6.341268 42 H 11.858825 12.839140 12.658992 11.460996 10.359969 43 H 11.003269 12.152277 12.248430 11.207978 9.956719 44 H 7.009045 8.164352 8.485001 7.726750 6.498027 45 H 5.334282 6.431835 6.740008 6.042421 4.861750 46 H 6.414794 7.393734 7.255768 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412853 6.188461 6.973884 7.048306 33 H 3.029078 3.507939 3.875430 3.858526 3.417128 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272389 9.073485 10.446862 11.099643 10.461893 38 H 9.975339 10.539760 11.925055 12.764332 12.310597 39 H 8.075393 8.097069 9.379262 10.520256 10.510312 40 H 5.840384 6.067560 7.410612 8.422291 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413742 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984715 4.935545 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829289 8.731041 8.488439 5.171716 5.219331 37 H 9.082433 8.324438 9.186745 5.558879 6.815407 38 H 10.966876 9.044760 10.806489 6.942936 8.936761 39 H 9.374388 7.322408 9.420320 4.961575 8.060691 40 H 7.073831 6.434521 7.515124 2.703133 5.604241 41 H 3.371245 5.057995 4.092956 3.176184 4.531398 42 H 3.392061 7.731093 4.620589 6.934213 6.071461 43 H 2.137768 7.852802 3.940821 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793157 2.552760 3.055518 46 H 4.260151 7.309917 6.158293 2.615798 3.063792 47 H 4.433395 8.529696 6.745952 3.862674 2.517371 48 H 3.079701 7.765099 5.621461 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991804 7.243499 5.377660 42 H 11.087140 12.184167 13.834925 11.494831 9.443024 43 H 9.714823 11.114492 13.068575 11.478646 9.188314 44 H 5.966175 7.011658 8.965329 8.253348 6.074635 45 H 4.771189 5.428201 7.243903 6.627311 4.575076 46 H 5.814044 6.860936 8.424834 6.308788 3.967863 47 H 5.432712 7.011889 8.900536 7.515444 5.117083 48 H 6.732089 8.111673 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844833 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716586613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172527640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2773 2723. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 -0.000003049 -0.000001859 2 9 -0.000000473 -0.000001608 -0.000000967 3 9 0.000002184 0.000002635 0.000001256 4 8 0.000000632 0.000000805 0.000000212 5 7 -0.000002175 0.000000942 0.000000812 6 7 -0.000002029 0.000001197 0.000001213 7 7 -0.000002875 0.000002118 0.000001897 8 7 0.000000394 -0.000000915 -0.000000673 9 7 0.000000126 0.000001940 0.000001226 10 6 -0.000002728 0.000002408 0.000002069 11 6 -0.000002393 0.000001047 0.000001123 12 6 -0.000001465 -0.000000444 0.000000011 13 6 0.000000227 -0.000000092 -0.000000157 14 6 0.000000743 -0.000001320 -0.000000932 15 6 0.000002302 -0.000001054 -0.000001062 16 6 0.000000303 -0.000001659 -0.000001144 17 6 -0.000000441 -0.000002501 -0.000001639 18 6 0.000000025 -0.000001399 -0.000000801 19 6 -0.000000025 0.000001489 0.000000738 20 6 0.000000036 -0.000000683 -0.000000387 21 6 -0.000000717 -0.000001033 -0.000000600 22 6 -0.000000445 -0.000000498 -0.000000196 23 6 0.000000053 0.000000672 0.000000534 24 6 0.000000760 0.000001074 0.000000670 25 6 0.000000797 0.000000356 0.000000105 26 6 0.000000506 0.000000205 0.000000071 27 6 0.000001251 0.000001255 0.000000545 28 6 0.000001325 0.000001609 0.000000873 29 6 0.000001163 0.000000877 0.000000314 30 6 0.000000520 -0.000000230 -0.000000230 31 6 0.000000067 -0.000000485 -0.000000322 32 1 -0.000002993 0.000003055 0.000002483 33 1 -0.000002286 0.000000702 0.000000891 34 1 0.000000601 0.000000361 0.000000299 35 1 0.000000329 -0.000001973 -0.000001336 36 1 -0.000000649 -0.000003161 -0.000001865 37 1 -0.000001306 -0.000001865 -0.000000978 38 1 -0.000001242 -0.000000673 -0.000000239 39 1 0.000001342 0.000001916 0.000000974 40 1 0.000001305 0.000000708 0.000000179 41 1 0.000001449 0.000001847 0.000000922 42 1 0.000001359 0.000001156 0.000000508 43 1 0.000000141 -0.000000805 -0.000000538 44 1 -0.000001837 -0.000001020 -0.000000362 45 1 -0.000001711 -0.000000576 -0.000000043 46 1 0.000002715 -0.000000431 -0.000000770 47 1 0.000002720 -0.000001946 -0.000001734 48 1 0.000002601 -0.000000951 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001346 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 0.000000045 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.82D-11 DEPred=-9.64D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.91322506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.480633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984136 6.706142 2 9 0 -2.014574 10.796671 2.824238 3 9 0 2.463420 9.476745 0.054011 4 8 0 1.049186 8.394198 4.507040 5 7 0 1.083132 11.159731 5.095707 6 7 0 2.108410 10.875180 5.925180 7 7 0 2.701491 12.489259 4.454480 8 7 0 -0.529409 7.361502 6.476528 9 7 0 3.815037 4.264631 11.912755 10 6 0 3.051150 11.699310 5.502491 11 6 0 1.454723 12.114448 4.224617 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084152 9.167633 4.204679 14 6 0 -1.387671 8.321919 4.372471 15 6 0 -1.376570 7.099656 3.447253 16 6 0 -1.519660 7.874140 5.799959 17 6 0 -2.201428 7.296654 8.061840 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016163 4.736810 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089836 6.417473 10.052389 22 6 0 0.857305 5.853099 10.892014 23 6 0 2.034603 5.316314 10.349437 24 6 0 2.251945 5.351314 8.964666 25 6 0 1.295230 5.914994 8.134222 26 6 0 0.062677 9.644582 2.768714 27 6 0 1.203457 9.323690 2.033176 28 6 0 1.350298 9.800761 0.738579 29 6 0 0.393822 10.599940 0.128343 30 6 0 -0.749688 10.926430 0.851604 31 6 0 -0.894275 10.448265 2.144985 32 1 0 4.024243 11.735321 5.973435 33 1 0 0.793835 12.501176 3.462054 34 1 0 0.850299 7.942211 5.352177 35 1 0 -2.242558 8.956601 4.125284 36 1 0 -2.739556 7.104316 8.979504 37 1 0 -0.985684 6.852022 10.484584 38 1 0 0.697524 5.832687 11.965099 39 1 0 3.163957 4.934978 8.549188 40 1 0 1.454668 5.937250 7.061540 41 1 0 1.972488 8.706370 2.480786 42 1 0 0.542986 10.955987 -0.885292 43 1 0 -1.530228 11.547963 0.425601 44 1 0 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6.302183 9.520448 4.940415 5.874491 18 C 2.541750 6.310322 8.754661 4.026179 5.293015 19 C 8.184144 11.505255 12.134857 7.886119 9.076863 20 C 3.979980 7.583738 9.424504 4.683722 5.987632 21 C 4.700483 8.667650 10.763169 5.996308 6.959423 22 C 6.075093 9.888155 11.540049 6.874729 7.861840 23 C 6.759627 10.151787 11.112555 6.676677 7.915333 24 C 6.290318 9.249862 9.821592 5.529575 7.076205 25 C 4.973018 7.936089 8.907331 4.400391 6.065050 26 C 5.254780 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572761 28 C 7.602479 4.082177 1.346351 4.033657 4.571952 29 C 7.848389 3.620348 2.355913 4.946492 5.046109 30 C 6.926491 2.346925 3.614112 4.796912 4.628830 31 C 5.593848 1.355670 4.073099 3.684499 3.622579 32 H 7.992790 6.875014 6.525099 4.707906 3.122795 33 H 6.729534 3.346536 4.852777 4.245523 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236112 35 H 2.858916 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214319 10.600179 6.001774 6.792880 37 H 4.426914 8.677545 11.295235 6.500003 7.202524 38 H 6.776696 10.749510 12.580603 7.893520 8.701416 39 H 7.115672 9.692868 9.658490 5.725157 7.416463 40 H 4.911194 7.321499 7.915243 3.567419 5.592571 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887209 4.508559 2.599714 5.991348 6.008796 43 H 7.368379 2.559783 4.514116 5.766953 5.365656 44 H 4.108948 2.313026 6.127860 3.364893 2.072417 45 H 3.472616 3.844580 6.735665 2.717856 2.046438 46 H 4.221859 4.646647 5.538279 2.603945 5.144015 47 H 3.518554 4.379373 6.626899 3.933197 5.938422 48 H 4.646046 3.475287 4.927551 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428093 6.389154 0.000000 9 N 9.080913 11.158421 7.616914 0.000000 10 C 1.321595 1.358164 5.708391 9.846291 0.000000 11 C 2.203407 1.322025 5.621243 11.238246 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268512 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704365 6.833220 3.156383 10.327385 6.707124 16 C 4.710076 6.397480 1.304278 8.879968 5.967639 17 C 5.995488 8.000926 2.305009 7.760191 7.315957 18 C 5.206149 7.320041 1.376169 6.856137 6.510293 19 C 8.151400 10.288458 6.471240 1.163345 9.003703 20 C 5.573504 7.803292 2.454856 5.389480 6.795821 21 C 6.460441 8.717493 3.724405 4.831534 7.646252 22 C 7.173284 9.427698 4.867728 3.509034 8.248521 23 C 7.104963 9.308405 5.075074 2.592286 8.078917 24 C 6.306519 8.455420 4.238823 3.509325 7.274781 25 C 5.490408 7.664140 2.858259 4.832229 6.592994 26 C 3.957609 4.230523 4.394418 11.253335 4.541631 27 C 4.286461 4.257657 5.157168 11.402653 4.592786 28 C 5.350695 4.781387 6.512093 12.711644 5.402985 29 C 6.051354 5.254552 7.186048 13.809895 6.095200 30 C 5.823446 5.228172 6.663108 13.695450 6.055944 31 C 4.846467 4.735921 5.331370 12.482960 5.329572 32 H 2.100616 2.150656 6.333968 9.546229 1.081663 33 H 3.230938 2.150396 6.103628 12.181243 3.146720 34 H 3.242450 4.990833 1.872160 8.084272 4.356848 35 H 5.084436 6.085364 3.317765 10.924914 6.119027 36 H 6.859380 8.892606 3.348997 7.722076 8.169202 37 H 6.822565 9.040789 4.065989 5.637480 8.038251 38 H 7.993620 10.234024 5.828126 3.490047 9.040029 39 H 6.579180 8.605096 4.881075 3.490967 7.419655 40 H 5.108997 7.161016 2.511433 5.648299 6.179055 41 H 4.072599 4.328644 4.902460 10.587071 4.387699 42 H 6.988534 5.960137 8.262370 14.807788 6.902694 43 H 6.628551 5.918221 7.425753 14.614153 6.840083 44 H 3.262610 3.967643 4.052719 10.891571 4.125043 45 H 2.527145 4.201040 2.745388 9.134485 3.762455 46 H 5.590972 6.852765 2.959197 9.580327 6.575517 47 H 6.617591 7.836833 3.472900 10.541603 7.684864 48 H 6.029047 6.810066 4.157566 11.271055 6.880216 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162601 4.732608 4.781329 3.914692 4.691867 18 C 6.619176 4.331635 4.226596 3.661970 4.345315 19 C 10.280057 8.883221 8.850711 8.889015 9.228087 20 C 7.320541 5.299245 5.225585 4.916118 5.463734 21 C 8.294824 6.323206 6.462130 6.129662 6.763792 22 C 9.166001 7.399218 7.522827 7.323895 7.872012 23 C 9.168659 7.597675 7.555120 7.514635 7.902946 24 C 8.297205 6.772483 6.532926 6.569593 6.831154 25 C 7.331008 5.582355 5.284285 5.209800 5.523552 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557229 3.558727 2.529371 3.631775 3.688154 28 C 4.185274 4.691545 3.804254 4.784206 4.697733 29 C 4.494297 5.048773 4.347008 5.135730 5.138232 30 C 4.200956 4.366714 3.844401 4.425721 4.666323 31 C 3.552298 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157561 6.595697 7.552468 33 H 1.080664 2.847654 3.526310 4.801460 5.821279 34 H 4.363975 2.663330 1.921356 2.472349 3.049193 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080987 5.685915 5.840154 4.953272 5.697680 37 H 8.534395 6.468444 6.753667 6.299216 7.052528 38 H 9.997446 8.253888 8.482747 8.257864 8.857809 39 H 8.553840 7.242121 6.880432 7.045116 7.164633 40 H 6.797493 5.117080 4.578755 4.582208 4.736050 41 H 3.863162 3.802517 2.722929 3.875170 3.838200 42 H 5.318315 6.093916 5.431328 6.189494 6.109577 43 H 4.864500 5.049447 4.694522 5.099555 5.379723 44 H 2.728038 1.090511 2.193497 2.811288 4.225927 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988119 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410169 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202176 6.705159 27 C 4.868800 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977048 8.524010 12.809452 9.495016 30 C 5.864772 8.201849 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406489 7.713096 32 H 6.758230 7.926045 7.030349 8.799390 7.104490 33 H 5.676928 7.564171 7.156227 11.192540 8.008408 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882379 4.631250 2.673438 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824587 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359451 5.080227 4.953281 9.799769 6.063455 45 H 2.558979 3.872411 3.486077 8.044665 4.415512 46 H 2.756285 4.797815 4.168873 8.518038 5.050295 47 H 2.702955 4.532702 4.421028 9.433046 5.596885 48 H 3.435156 5.726859 5.396925 10.189356 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968024 8.999710 8.949288 7.849514 6.649639 27 C 8.627078 9.520705 9.268768 8.057583 6.989305 28 C 10.013375 10.905014 10.627659 9.395694 8.354506 29 C 10.780243 11.773017 11.622376 10.444199 9.319622 30 C 10.267451 11.363580 11.376929 10.291428 9.073738 31 C 8.911871 10.034645 10.110800 9.076655 7.824030 32 H 7.864033 8.295930 8.019459 7.269392 6.781794 33 H 9.012482 9.970219 10.029845 9.139221 8.090633 34 H 5.029977 5.920662 5.768061 4.661270 3.470929 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940043 4.261531 5.278850 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174436 8.951734 8.568081 7.305833 6.341277 42 H 11.858813 12.839128 12.658988 11.461003 10.359977 43 H 11.003259 12.152267 12.248428 11.207984 9.956726 44 H 7.009020 8.164332 8.484996 7.726759 6.498036 45 H 5.334261 6.431818 6.740005 6.042433 4.861765 46 H 6.414794 7.393732 7.255761 6.089310 4.861982 47 H 6.811167 7.960487 8.092406 7.110129 5.798309 48 H 7.818126 8.910501 8.888984 7.764515 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507761 5.412803 6.188395 6.973819 7.048254 33 H 3.029098 3.507976 3.875462 3.858540 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101934 36 H 7.271821 8.290021 9.587000 10.019007 9.199505 37 H 8.272370 9.073465 10.446842 11.099624 10.461874 38 H 9.975323 10.539742 11.925036 12.764315 12.310582 39 H 8.075406 8.097083 9.379276 10.520269 10.510325 40 H 5.840403 6.067580 7.410631 8.422309 8.265253 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977383 4.907718 4.960109 4.030726 45 H 3.453170 4.465135 5.683970 6.108589 5.413744 46 H 3.330048 3.685523 4.786148 5.491315 5.257805 47 H 4.009233 4.748980 5.679660 6.002530 5.433626 48 H 2.665101 3.207616 3.966974 4.283605 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364382 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428310 4.984733 4.935576 0.000000 35 H 2.822147 7.099982 4.714188 3.478508 0.000000 36 H 7.829286 8.731073 8.488416 5.171715 5.219332 37 H 9.082414 8.324449 9.186706 5.558863 6.815401 38 H 10.966861 9.044788 10.806470 6.942923 8.936757 39 H 9.374401 7.322518 9.420391 4.961587 8.060694 40 H 7.073847 6.434619 7.515193 2.703156 5.604245 41 H 3.371245 5.057948 4.093001 3.176182 4.531401 42 H 3.392061 7.731019 4.620601 6.934213 6.071464 43 H 2.137768 7.852752 3.940803 6.552824 4.572770 44 H 2.797191 5.163291 2.684538 3.641789 2.565126 45 H 4.096349 4.613396 3.793150 2.552762 3.055528 46 H 4.260152 7.309915 6.158315 2.615793 3.063792 47 H 4.433395 8.529697 6.745956 3.862673 2.517371 48 H 3.079701 7.765082 5.621473 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732135 9.991786 7.243514 5.377683 42 H 11.087140 12.184148 13.834907 11.494845 9.443042 43 H 9.714820 11.114474 13.068561 11.478659 9.188329 44 H 5.966154 7.011618 8.965301 8.253369 6.074658 45 H 4.771182 5.428167 7.243878 6.627332 4.575106 46 H 5.814050 6.860940 8.424835 6.308772 3.967844 47 H 5.432723 7.011904 8.900545 7.515424 5.117059 48 H 6.732095 8.111674 9.907496 8.018149 5.634686 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539709 7.164214 6.067576 1.773178 0.000000 46 H 3.523867 6.455241 6.092840 4.758836 4.400456 47 H 4.917001 6.925789 6.014495 4.911576 4.844840 48 H 3.563061 5.188501 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718601454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174541991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000020 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 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2379 2205. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000241 -0.000002973 -0.000001922 2 9 -0.000000540 -0.000001557 -0.000000865 3 9 0.000002032 0.000002648 0.000001351 4 8 0.000000610 0.000000694 0.000000555 5 7 -0.000001810 0.000000419 0.000000844 6 7 -0.000002551 0.000001684 0.000001445 7 7 -0.000002764 0.000002227 0.000001920 8 7 0.000000492 -0.000000860 -0.000000633 9 7 0.000000164 0.000001945 0.000001264 10 6 -0.000002687 0.000002173 0.000001797 11 6 -0.000002404 0.000001233 0.000001154 12 6 -0.000001371 -0.000000232 0.000000061 13 6 0.000000008 -0.000000255 -0.000000096 14 6 0.000000783 -0.000001261 -0.000000994 15 6 0.000002286 -0.000001248 -0.000001250 16 6 0.000000438 -0.000001578 -0.000001046 17 6 -0.000000280 -0.000002609 -0.000001471 18 6 0.000000002 -0.000001385 -0.000000990 19 6 0.000000067 0.000001370 0.000000857 20 6 0.000000012 -0.000000680 -0.000000527 21 6 -0.000000672 -0.000001120 -0.000000439 22 6 -0.000000859 -0.000000308 -0.000000088 23 6 0.000000194 0.000000651 0.000000362 24 6 0.000000818 0.000001092 0.000000510 25 6 0.000000771 0.000000437 0.000000117 26 6 0.000000513 0.000000158 -0.000000033 27 6 0.000001070 0.000001281 0.000000662 28 6 0.000001650 0.000001569 0.000000589 29 6 0.000001077 0.000000869 0.000000400 30 6 0.000000369 -0.000000181 -0.000000191 31 6 0.000000284 -0.000000590 -0.000000423 32 1 -0.000002999 0.000003038 0.000002511 33 1 -0.000002290 0.000000693 0.000000843 34 1 0.000000488 0.000000573 0.000000047 35 1 0.000000390 -0.000001988 -0.000001315 36 1 -0.000000765 -0.000003138 -0.000001895 37 1 -0.000001301 -0.000001923 -0.000000970 38 1 -0.000001245 -0.000000710 -0.000000215 39 1 0.000001386 0.000001936 0.000000961 40 1 0.000001343 0.000000695 0.000000234 41 1 0.000001465 0.000001851 0.000000903 42 1 0.000001381 0.000001158 0.000000463 43 1 0.000000178 -0.000000802 -0.000000548 44 1 -0.000001818 -0.000001027 -0.000000254 45 1 -0.000001701 -0.000000696 -0.000000149 46 1 0.000002701 -0.000000421 -0.000000760 47 1 0.000002735 -0.000001897 -0.000001711 48 1 0.000002592 -0.000000956 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000048 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -4.46D-11 DEPred=-1.48D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.35613407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13811 D30 0.94410 0.00000 0.00000 -0.00002 -0.00002 0.94409 D31 3.06642 -0.00000 0.00000 -0.00002 -0.00002 3.06640 D32 -1.10368 -0.00000 0.00000 -0.00002 -0.00002 -1.10369 D33 3.06502 0.00000 0.00000 -0.00001 -0.00001 3.06501 D34 -1.09585 -0.00000 0.00000 -0.00001 -0.00001 -1.09586 D35 1.01724 -0.00000 0.00000 -0.00001 -0.00001 1.01723 D36 -1.11995 0.00000 0.00000 -0.00001 -0.00001 -1.11996 D37 1.00237 -0.00000 0.00000 -0.00001 -0.00001 1.00235 D38 3.11546 -0.00000 0.00000 -0.00001 -0.00001 3.11544 D39 -1.04034 -0.00000 0.00000 -0.00000 -0.00000 -1.04035 D40 1.07900 -0.00000 0.00000 -0.00000 -0.00000 1.07900 D41 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D42 3.12869 0.00000 0.00000 -0.00000 -0.00000 3.12869 D43 -1.03514 -0.00000 0.00000 0.00000 0.00000 -1.03514 D44 1.03102 0.00000 0.00000 -0.00000 -0.00000 1.03102 D45 1.03268 -0.00000 0.00000 -0.00000 -0.00000 1.03268 D46 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13116 D47 -1.06499 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.616035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476726 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925218 7 7 0 2.701530 12.489222 4.454503 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051156 11.699287 5.502536 11 6 0 1.454763 12.114421 4.224618 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251966 5.351356 8.964669 25 6 0 1.295250 5.915032 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024238 11.735296 5.973503 33 1 0 0.793898 12.501142 3.462031 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104304 8.979497 37 1 0 -0.985710 6.851970 10.484577 38 1 0 0.697501 5.832644 11.965093 39 1 0 3.163992 4.935045 8.549193 40 1 0 1.454700 5.937309 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542964 10.955976 -0.885305 43 1 0 -1.530239 11.547966 0.425598 44 1 0 -0.974819 11.057158 4.873906 45 1 0 -0.276674 10.078845 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601254 48 1 0 -1.346444 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491499 2.827683 0.000000 6 N 5.917560 5.159566 6.045908 3.047687 1.349144 7 N 7.604052 5.269164 5.338196 4.416127 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344871 12.619550 13.023941 8.918964 10.073598 10 C 7.198112 5.800827 5.913702 3.990299 2.080796 11 C 6.559107 3.966585 5.036755 3.752901 1.344753 12 C 4.052497 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744792 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250358 17 C 1.714952 6.302188 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886122 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959428 22 C 6.075092 9.888163 11.540062 6.874739 7.861839 23 C 6.759628 10.151787 11.112560 6.676680 7.915312 24 C 6.290320 9.249855 9.821587 5.529567 7.076163 25 C 4.973021 7.936081 8.907323 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033659 4.571973 29 C 7.848387 3.620348 2.355913 4.946493 5.046132 30 C 6.926491 2.346925 3.614112 4.796913 4.628851 31 C 5.593850 1.355670 4.073099 3.684500 3.622595 32 H 7.992772 6.875036 6.525181 4.707905 3.122795 33 H 6.729561 3.346562 4.852737 4.245485 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236095 35 H 2.858916 2.265076 6.244355 3.361191 4.105575 36 H 2.451071 7.214323 10.600178 6.001777 6.792880 37 H 4.426912 8.677562 11.295256 6.500022 7.202549 38 H 6.776694 10.749522 12.580623 7.893535 8.701427 39 H 7.115675 9.692855 9.658476 5.725141 7.416405 40 H 4.911198 7.321484 7.915223 3.567394 5.592509 41 H 6.561698 4.514862 2.593015 2.248478 3.694296 42 H 8.887207 4.508560 2.599714 5.991350 6.008820 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108971 2.313022 6.127860 3.364892 2.072418 45 H 3.472616 3.844570 6.735674 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518542 4.379378 6.626886 3.933199 5.938421 48 H 4.646040 3.475292 4.927538 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080877 11.158362 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846232 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995465 8.000918 2.305009 7.760191 7.315935 18 C 5.206122 7.320019 1.376169 6.856137 6.510262 19 C 8.151363 10.288402 6.471241 1.163345 9.003645 20 C 5.573471 7.803257 2.454857 5.389480 6.795779 21 C 6.460427 8.717482 3.724408 4.831533 7.646230 22 C 7.173266 9.427677 4.867730 3.509034 8.248491 23 C 7.104926 9.308354 5.075075 2.592286 8.078861 24 C 6.306463 8.455344 4.238822 3.509326 7.274703 25 C 5.490351 7.664069 2.858258 4.832229 6.592920 26 C 3.957639 4.230537 4.394417 11.253339 4.541658 27 C 4.286508 4.257671 5.157167 11.402659 4.592827 28 C 5.350749 4.781418 6.512091 12.711651 5.403040 29 C 6.051403 5.254594 7.186047 13.809900 6.095257 30 C 5.823483 5.228214 6.663107 13.695454 6.055991 31 C 4.846494 4.735950 5.331370 12.482962 5.329604 32 H 2.100616 2.150657 6.333933 9.546153 1.081664 33 H 3.230938 2.150396 6.103615 12.181210 3.146720 34 H 3.242442 4.990802 1.872158 8.084276 4.356827 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859356 8.892602 3.348997 7.722077 8.169180 37 H 6.822568 9.040804 4.065994 5.637479 8.038252 38 H 7.993613 10.234018 5.828129 3.490046 9.040013 39 H 6.579110 8.604995 4.881074 3.490969 7.419556 40 H 5.108923 7.160923 2.511430 5.648299 6.178962 41 H 4.072646 4.328645 4.902458 10.587078 4.387734 42 H 6.988586 5.960185 8.262369 14.807794 6.902757 43 H 6.628584 5.918268 7.425753 14.614156 6.840129 44 H 3.262605 3.967650 4.052726 10.891574 4.125042 45 H 2.527134 4.201039 2.745382 9.134488 3.762447 46 H 5.590980 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029063 6.810070 4.157570 11.271063 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331638 4.226599 3.661970 4.345315 19 C 10.280021 8.883220 8.850714 8.889018 9.228093 20 C 7.320521 5.299247 5.225587 4.916119 5.463736 21 C 8.294828 6.323225 6.462142 6.129666 6.763791 22 C 9.165997 7.399233 7.522838 7.323898 7.872013 23 C 9.168626 7.597674 7.555122 7.514637 7.902951 24 C 8.297148 6.772468 6.532919 6.569593 6.831164 25 C 7.330954 5.582338 5.284276 5.209799 5.523561 26 C 3.187112 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558732 2.529371 3.631771 3.688146 28 C 4.185278 4.691551 3.804255 4.784201 4.697724 29 C 4.494314 5.048777 4.347008 5.135726 5.138225 30 C 4.200980 4.366716 3.844401 4.425720 4.666320 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526293 4.801459 5.821268 34 H 4.363945 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685925 5.840158 4.953271 5.697674 37 H 8.534424 6.468477 6.753688 6.299222 7.052523 38 H 9.997456 8.253911 8.482763 8.257869 8.857808 39 H 8.553762 7.242094 6.880418 7.045114 7.164645 40 H 6.797416 5.117047 4.578735 4.582205 4.736065 41 H 3.863145 3.802523 2.722930 3.875166 3.838191 42 H 5.318335 6.093921 5.431328 6.189490 6.109569 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926013 7.030308 8.799316 7.104437 33 H 5.676930 7.564189 7.156226 11.192510 8.008396 34 H 2.412848 4.131835 3.108616 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611637 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359463 5.080247 4.953294 9.799772 6.063465 45 H 2.558972 3.872415 3.486078 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649630 27 C 8.627090 9.520718 9.268772 8.057577 6.989297 28 C 10.013388 10.905027 10.627664 9.395688 8.354498 29 C 10.780255 11.773028 11.622380 10.444193 9.319614 30 C 10.267462 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034655 10.110803 9.076648 7.824023 32 H 7.863999 8.295886 8.019388 7.269299 6.781708 33 H 9.012496 9.970223 10.029820 9.139170 8.090587 34 H 5.029988 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305827 6.341269 42 H 11.858825 12.839140 12.658992 11.460997 10.359970 43 H 11.003269 12.152277 12.248430 11.207979 9.956719 44 H 7.009045 8.164353 8.485001 7.726750 6.498027 45 H 5.334282 6.431835 6.740008 6.042420 4.861749 46 H 6.414794 7.393734 7.255768 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412856 6.188465 6.973888 7.048308 33 H 3.029077 3.507937 3.875429 3.858526 3.417129 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272390 9.073486 10.446862 11.099644 10.461893 38 H 9.975340 10.539760 11.925055 12.764332 12.310598 39 H 8.075393 8.097069 9.379263 10.520256 10.510312 40 H 5.840384 6.067559 7.410612 8.422291 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207608 3.966964 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364420 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984715 4.935543 0.000000 35 H 2.822147 7.099984 4.714203 3.478505 0.000000 36 H 7.829289 8.731039 8.488440 5.171716 5.219331 37 H 9.082433 8.324436 9.186746 5.558879 6.815407 38 H 10.966876 9.044757 10.806489 6.942937 8.936761 39 H 9.374388 7.322405 9.420317 4.961575 8.060691 40 H 7.073831 6.434518 7.515122 2.703132 5.604241 41 H 3.371245 5.057998 4.092954 3.176184 4.531398 42 H 3.392061 7.731097 4.620589 6.934213 6.071461 43 H 2.137768 7.852805 3.940822 6.552823 4.572769 44 H 2.797188 5.163289 2.684555 3.641789 2.565134 45 H 4.096346 4.613386 3.793157 2.552760 3.055518 46 H 4.260152 7.309917 6.158292 2.615798 3.063792 47 H 4.433395 8.529696 6.745952 3.862674 2.517371 48 H 3.079702 7.765100 5.621461 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732155 9.991805 7.243499 5.377660 42 H 11.087140 12.184168 13.834925 11.494832 9.443024 43 H 9.714822 11.114493 13.068576 11.478646 9.188314 44 H 5.966175 7.011658 8.965329 8.253348 6.074634 45 H 4.771189 5.428202 7.243904 6.627310 4.575075 46 H 5.814044 6.860935 8.424834 6.308788 3.967863 47 H 5.432712 7.011889 8.900535 7.515444 5.117084 48 H 6.732089 8.111672 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539717 7.164218 6.067573 1.773178 0.000000 46 H 3.523857 6.455234 6.092839 4.758842 4.400454 47 H 4.916991 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716587541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172528602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.77D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1394 610. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000001871 2 9 -0.000000447 -0.000001614 -0.000000983 3 9 0.000002212 0.000002626 0.000001235 4 8 0.000000638 0.000000816 0.000000186 5 7 -0.000002177 0.000001045 0.000000759 6 7 -0.000001964 0.000001194 0.000001165 7 7 -0.000002930 0.000002181 0.000001735 8 7 0.000000315 -0.000000909 -0.000000638 9 7 0.000000069 0.000001970 0.000001175 10 6 -0.000002768 0.000002299 0.000002265 11 6 -0.000002413 0.000000973 0.000001180 12 6 -0.000001459 -0.000000471 0.000000003 13 6 0.000000236 -0.000000058 -0.000000183 14 6 0.000000732 -0.000001307 -0.000000927 15 6 0.000002306 -0.000001029 -0.000001041 16 6 0.000000353 -0.000001702 -0.000001137 17 6 -0.000000427 -0.000002506 -0.000001638 18 6 0.000000091 -0.000001405 -0.000000832 19 6 0.000000196 0.000001367 0.000000929 20 6 0.000000026 -0.000000681 -0.000000379 21 6 -0.000000720 -0.000001021 -0.000000678 22 6 -0.000000514 -0.000000470 -0.000000168 23 6 -0.000000060 0.000000732 0.000000472 24 6 0.000000756 0.000001091 0.000000547 25 6 0.000000745 0.000000375 0.000000122 26 6 0.000000504 0.000000211 0.000000082 27 6 0.000001257 0.000001252 0.000000547 28 6 0.000001281 0.000001610 0.000000915 29 6 0.000001178 0.000000879 0.000000287 30 6 0.000000525 -0.000000231 -0.000000224 31 6 0.000000041 -0.000000482 -0.000000290 32 1 -0.000002968 0.000003079 0.000002478 33 1 -0.000002256 0.000000696 0.000000904 34 1 0.000000624 0.000000333 0.000000329 35 1 0.000000323 -0.000001975 -0.000001337 36 1 -0.000000648 -0.000003165 -0.000001855 37 1 -0.000001305 -0.000001874 -0.000000972 38 1 -0.000001231 -0.000000690 -0.000000218 39 1 0.000001371 0.000001911 0.000000989 40 1 0.000001315 0.000000714 0.000000188 41 1 0.000001448 0.000001848 0.000000919 42 1 0.000001356 0.000001155 0.000000512 43 1 0.000000138 -0.000000804 -0.000000538 44 1 -0.000001846 -0.000001016 -0.000000375 45 1 -0.000001713 -0.000000562 -0.000000041 46 1 0.000002714 -0.000000432 -0.000000773 47 1 0.000002715 -0.000001955 -0.000001737 48 1 0.000002601 -0.000000953 -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 0.000000214 RMS 0.000000047 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 3.87D-11 DEPred=-1.62D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.27714983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 -0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.019205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984133 6.706141 2 9 0 -2.014574 10.796674 2.824238 3 9 0 2.463415 9.476740 0.054007 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083134 11.159730 5.095708 6 7 0 2.108408 10.875180 5.925187 7 7 0 2.701499 12.489252 4.454483 8 7 0 -0.529409 7.361505 6.476528 9 7 0 3.815039 4.264635 11.912755 10 6 0 3.051152 11.699305 5.502499 11 6 0 1.454731 12.114442 4.224616 12 6 0 -0.144501 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376572 7.099658 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296651 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089839 6.417466 10.052388 22 6 0 0.857302 5.853093 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251950 5.351324 8.964667 25 6 0 1.295235 5.915003 8.134223 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323689 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599938 0.128341 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024243 11.735317 5.973448 33 1 0 0.793848 12.501168 3.462048 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956603 4.125285 36 1 0 -2.739557 7.104312 8.979503 37 1 0 -0.985691 6.852008 10.484583 38 1 0 0.697518 5.832675 11.965098 39 1 0 3.163966 4.934995 8.549189 40 1 0 1.454676 5.937265 7.061542 41 1 0 1.972485 8.706368 2.480783 42 1 0 0.542982 10.955984 -0.885295 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974825 11.057147 4.873913 45 1 0 -0.276665 10.078842 6.177620 46 1 0 -0.498251 6.482899 3.650942 47 1 0 -2.273618 6.494574 3.601253 48 1 0 -1.346438 7.412662 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414145 3.858391 5.491483 2.827692 0.000000 6 N 5.917573 5.159557 6.045859 3.047681 1.349144 7 N 7.604050 5.269142 5.338174 4.416147 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619550 13.023933 8.918962 10.073617 10 C 7.198122 5.800810 5.913653 3.990305 2.080796 11 C 6.559097 3.966566 5.036754 3.752923 1.344753 12 C 4.052491 3.005827 5.794335 2.422952 1.442408 13 C 4.016689 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250364 17 C 1.714952 6.302185 9.520448 4.940415 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184144 11.505255 12.134858 7.886119 9.076859 20 C 3.979980 7.583738 9.424504 4.683723 5.987630 21 C 4.700483 8.667653 10.763172 5.996311 6.959426 22 C 6.075093 9.888157 11.540052 6.874732 7.861841 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290318 9.249861 9.821590 5.529573 7.076196 25 C 4.973019 7.936087 8.907329 4.400388 6.065040 26 C 5.254781 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926491 2.346925 3.614112 4.796912 4.628834 31 C 5.593849 1.355670 4.073099 3.684499 3.622582 32 H 7.992789 6.875018 6.525115 4.707907 3.122795 33 H 6.729541 3.346541 4.852768 4.245515 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214320 10.600179 6.001775 6.792881 37 H 4.426914 8.677550 11.295240 6.500008 7.202532 38 H 6.776696 10.749513 12.580608 7.893524 8.701421 39 H 7.115673 9.692864 9.658485 5.725152 7.416449 40 H 4.911195 7.321495 7.915237 3.567412 5.592556 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887209 4.508559 2.599714 5.991348 6.008800 43 H 7.368380 2.559783 4.514116 5.766953 5.365659 44 H 4.108954 2.313026 6.127860 3.364893 2.072417 45 H 3.472617 3.844578 6.735667 2.717856 2.046437 46 H 4.221857 4.646647 5.538275 2.603945 5.144014 47 H 3.518550 4.379374 6.626896 3.933198 5.938422 48 H 4.646044 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080906 11.158410 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846280 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995485 8.000926 2.305009 7.760191 7.315954 18 C 5.206145 7.320038 1.376169 6.856137 6.510288 19 C 8.151393 10.288448 6.471240 1.163345 9.003692 20 C 5.573498 7.803285 2.454856 5.389480 6.795814 21 C 6.460440 8.717493 3.724406 4.831534 7.646250 22 C 7.173283 9.427696 4.867728 3.509034 8.248517 23 C 7.104956 9.308396 5.075074 2.592286 8.078906 24 C 6.306506 8.455404 4.238823 3.509326 7.274764 25 C 5.490395 7.664124 2.858259 4.832229 6.592978 26 C 3.957615 4.230525 4.394417 11.253336 4.541636 27 C 4.286470 4.257659 5.157168 11.402654 4.592794 28 C 5.350706 4.781393 6.512092 12.711645 5.402996 29 C 6.051363 5.254560 7.186048 13.809896 6.095211 30 C 5.823453 5.228180 6.663108 13.695450 6.055953 31 C 4.846472 4.735926 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333961 9.546215 1.081664 33 H 3.230938 2.150395 6.103625 12.181237 3.146720 34 H 3.242449 4.990827 1.872160 8.084272 4.356844 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859377 8.892607 3.348997 7.722076 8.169200 37 H 6.822569 9.040796 4.065990 5.637480 8.038256 38 H 7.993622 10.234026 5.828127 3.490047 9.040029 39 H 6.579163 8.605073 4.881075 3.490968 7.419632 40 H 5.108979 7.160995 2.511432 5.648299 6.179034 41 H 4.072608 4.328644 4.902460 10.587072 4.387706 42 H 6.988544 5.960146 8.262370 14.807789 6.902706 43 H 6.628557 5.918230 7.425753 14.614154 6.840092 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732611 4.781331 3.914692 4.691865 18 C 6.619175 4.331636 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850712 8.889016 9.228088 20 C 7.320538 5.299246 5.225585 4.916118 5.463734 21 C 8.294827 6.323211 6.462133 6.129663 6.763791 22 C 9.166002 7.399222 7.522830 7.323895 7.872012 23 C 9.168653 7.597675 7.555120 7.514636 7.902948 24 C 8.297192 6.772479 6.532923 6.569593 6.831157 25 C 7.330996 5.582351 5.284282 5.209800 5.523554 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688152 28 C 4.185274 4.691547 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138231 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821276 34 H 4.363969 2.663330 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080990 5.685919 5.840155 4.953272 5.697678 37 H 8.534404 6.468453 6.753673 6.299217 7.052526 38 H 9.997451 8.253894 8.482751 8.257865 8.857809 39 H 8.553822 7.242114 6.880428 7.045115 7.164636 40 H 6.797474 5.117072 4.578750 4.582207 4.736054 41 H 3.863158 3.802518 2.722929 3.875169 3.838198 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181710 2.753121 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758227 7.926041 7.030342 8.799377 7.104481 33 H 5.676929 7.564176 7.156227 11.192534 8.008406 34 H 2.412851 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647089 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080232 4.953284 9.799769 6.063458 45 H 2.558978 3.872413 3.486078 8.044666 4.415513 46 H 2.756285 4.797814 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421027 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949289 7.849512 6.649636 27 C 8.627081 9.520708 9.268769 8.057581 6.989303 28 C 10.013378 10.905017 10.627660 9.395692 8.354503 29 C 10.780246 11.773020 11.622377 10.444197 9.319619 30 C 10.267454 11.363583 11.376930 10.291426 9.073735 31 C 8.911874 10.034648 10.110801 9.076653 7.824028 32 H 7.864030 8.295924 8.019446 7.269372 6.781776 33 H 9.012487 9.970221 10.029840 9.139209 8.090623 34 H 5.029980 5.920664 5.768061 4.661268 3.470927 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568082 7.305831 6.341275 42 H 11.858816 12.839131 12.658989 11.461001 10.359975 43 H 11.003261 12.152269 12.248428 11.207983 9.956724 44 H 7.009026 8.164337 8.484997 7.726756 6.498033 45 H 5.334267 6.431822 6.740005 6.042429 4.861761 46 H 6.414794 7.393733 7.255763 6.089313 4.861985 47 H 6.811165 7.960486 8.092407 7.110133 5.798312 48 H 7.818127 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973832 7.048264 33 H 3.029093 3.507967 3.875454 3.858536 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272375 9.073470 10.446847 11.099629 10.461879 38 H 9.975327 10.539746 11.925041 12.764319 12.310586 39 H 8.075402 8.097079 9.379272 10.520265 10.510321 40 H 5.840398 6.067574 7.410626 8.422304 8.265249 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786146 5.491313 5.257804 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665101 3.207614 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984730 4.935569 0.000000 35 H 2.822147 7.099983 4.714190 3.478507 0.000000 36 H 7.829287 8.731069 8.488422 5.171715 5.219332 37 H 9.082419 8.324451 9.186717 5.558867 6.815402 38 H 10.966865 9.044786 10.806477 6.942926 8.936758 39 H 9.374398 7.322493 9.420374 4.961583 8.060693 40 H 7.073842 6.434596 7.515176 2.703150 5.604244 41 H 3.371245 5.057959 4.092991 3.176182 4.531401 42 H 3.392061 7.731034 4.620597 6.934213 6.071464 43 H 2.137768 7.852762 3.940806 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309916 6.158309 2.615795 3.063792 47 H 4.433395 8.529697 6.745954 3.862673 2.517371 48 H 3.079701 7.765086 5.621469 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991790 7.243510 5.377676 42 H 11.087140 12.184153 13.834912 11.494841 9.443037 43 H 9.714821 11.114479 13.068565 11.478655 9.188325 44 H 5.966159 7.011628 8.965308 8.253363 6.074651 45 H 4.771185 5.428177 7.243885 6.627326 4.575098 46 H 5.814049 6.860939 8.424834 6.308777 3.967849 47 H 5.432720 7.011900 8.900542 7.515429 5.117066 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455239 6.092840 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188499 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718094363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174034988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2118 320. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000201 -0.000002999 -0.000001885 2 9 -0.000000542 -0.000001561 -0.000000865 3 9 0.000002039 0.000002650 0.000001348 4 8 0.000000618 0.000000697 0.000000504 5 7 -0.000001978 0.000000349 0.000000826 6 7 -0.000002442 0.000001667 0.000001466 7 7 -0.000002692 0.000002111 0.000001997 8 7 0.000000541 -0.000000868 -0.000000655 9 7 0.000000156 0.000001947 0.000001257 10 6 -0.000002681 0.000002306 0.000001722 11 6 -0.000002321 0.000001323 0.000001207 12 6 -0.000001400 -0.000000289 0.000000044 13 6 0.000000066 -0.000000239 -0.000000075 14 6 0.000000777 -0.000001286 -0.000000992 15 6 0.000002290 -0.000001220 -0.000001222 16 6 0.000000367 -0.000001563 -0.000001090 17 6 -0.000000335 -0.000002585 -0.000001499 18 6 -0.000000062 -0.000001386 -0.000000934 19 6 0.000000035 0.000001397 0.000000821 20 6 0.000000023 -0.000000687 -0.000000472 21 6 -0.000000686 -0.000001103 -0.000000462 22 6 -0.000000789 -0.000000345 -0.000000103 23 6 0.000000175 0.000000654 0.000000389 24 6 0.000000830 0.000001081 0.000000549 25 6 0.000000791 0.000000418 0.000000109 26 6 0.000000494 0.000000165 -0.000000015 27 6 0.000001126 0.000001275 0.000000615 28 6 0.000001614 0.000001575 0.000000620 29 6 0.000001076 0.000000871 0.000000404 30 6 0.000000410 -0.000000190 -0.000000215 31 6 0.000000241 -0.000000563 -0.000000431 32 1 -0.000003044 0.000003028 0.000002489 33 1 -0.000002334 0.000000704 0.000000813 34 1 0.000000497 0.000000544 0.000000087 35 1 0.000000377 -0.000001980 -0.000001321 36 1 -0.000000730 -0.000003140 -0.000001908 37 1 -0.000001294 -0.000001915 -0.000000975 38 1 -0.000001241 -0.000000706 -0.000000218 39 1 0.000001376 0.000001934 0.000000968 40 1 0.000001337 0.000000698 0.000000217 41 1 0.000001463 0.000001850 0.000000910 42 1 0.000001378 0.000001157 0.000000472 43 1 0.000000174 -0.000000805 -0.000000542 44 1 -0.000001827 -0.000001017 -0.000000279 45 1 -0.000001703 -0.000000677 -0.000000126 46 1 0.000002706 -0.000000424 -0.000000761 47 1 0.000002733 -0.000001902 -0.000001714 48 1 0.000002593 -0.000000952 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -2.32D-11 DEPred=-1.02D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.70485597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.782445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053993 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159724 5.095715 6 7 0 2.108397 10.875177 5.925216 7 7 0 2.701528 12.489224 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912757 10 6 0 3.051156 11.699288 5.502533 11 6 0 1.454761 12.114422 4.224617 12 6 0 -0.144501 10.404040 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892010 23 6 0 2.034609 5.316326 10.349437 24 6 0 2.251966 5.351354 8.964669 25 6 0 1.295249 5.915030 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033166 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024239 11.735297 5.973498 33 1 0 0.793894 12.501144 3.462033 34 1 0 0.850297 7.942220 5.352174 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104303 8.979497 37 1 0 -0.985710 6.851972 10.484578 38 1 0 0.697502 5.832645 11.965093 39 1 0 3.163991 4.935043 8.549193 40 1 0 1.454698 5.937307 7.061545 41 1 0 1.972475 8.706362 2.480773 42 1 0 0.542966 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425598 44 1 0 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6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987618 21 C 4.700482 8.667660 10.763182 5.996319 6.959428 22 C 6.075093 9.888163 11.540061 6.874739 7.861840 23 C 6.759628 10.151787 11.112559 6.676679 7.915313 24 C 6.290320 9.249856 9.821586 5.529567 7.076165 25 C 4.973020 7.936082 8.907323 4.400380 6.065009 26 C 5.254782 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628849 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992774 6.875034 6.525175 4.707905 3.122795 33 H 6.729560 3.346561 4.852739 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792881 37 H 4.426912 8.677562 11.295255 6.500021 7.202549 38 H 6.776694 10.749522 12.580622 7.893534 8.701428 39 H 7.115675 9.692855 9.658476 5.725141 7.416407 40 H 4.911197 7.321485 7.915223 3.567394 5.592511 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108970 2.313022 6.127859 3.364892 2.072418 45 H 3.472617 3.844570 6.735673 2.717858 2.046436 46 H 4.221853 4.646650 5.538267 2.603947 5.144011 47 H 3.518542 4.379378 6.626887 3.933199 5.938421 48 H 4.646040 3.475291 4.927539 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428070 6.389129 0.000000 9 N 9.080879 11.158365 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846235 0.000000 11 C 2.203407 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995468 8.000920 2.305009 7.760191 7.315937 18 C 5.206124 7.320021 1.376169 6.856137 6.510264 19 C 8.151365 10.288405 6.471241 1.163345 9.003648 20 C 5.573473 7.803259 2.454857 5.389480 6.795782 21 C 6.460428 8.717484 3.724408 4.831533 7.646232 22 C 7.173268 9.427679 4.867730 3.509034 8.248494 23 C 7.104928 9.308357 5.075075 2.592286 8.078864 24 C 6.306465 8.455347 4.238822 3.509326 7.274706 25 C 5.490354 7.664072 2.858258 4.832229 6.592924 26 C 3.957637 4.230536 4.394417 11.253339 4.541656 27 C 4.286505 4.257670 5.157167 11.402658 4.592824 28 C 5.350745 4.781415 6.512091 12.711650 5.403036 29 C 6.051399 5.254591 7.186047 13.809900 6.095253 30 C 5.823481 5.228211 6.663107 13.695453 6.055988 31 C 4.846493 4.735948 5.331370 12.482962 5.329602 32 H 2.100616 2.150656 6.333935 9.546157 1.081663 33 H 3.230938 2.150396 6.103616 12.181212 3.146720 34 H 3.242443 4.990803 1.872158 8.084275 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859359 8.892603 3.348997 7.722077 8.169183 37 H 6.822569 9.040805 4.065994 5.637479 8.038254 38 H 7.993614 10.234020 5.828129 3.490046 9.040015 39 H 6.579113 8.605000 4.881074 3.490969 7.419560 40 H 5.108926 7.160927 2.511430 5.648299 6.178966 41 H 4.072643 4.328644 4.902459 10.587077 4.387732 42 H 6.988583 5.960181 8.262369 14.807793 6.902752 43 H 6.628582 5.918265 7.425753 14.614156 6.840126 44 H 3.262605 3.967649 4.052726 10.891574 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732617 4.781333 3.914692 4.691862 18 C 6.619167 4.331638 4.226599 3.661970 4.345315 19 C 10.280023 8.883220 8.850714 8.889018 9.228093 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323224 6.462142 6.129666 6.763791 22 C 9.165997 7.399233 7.522837 7.323898 7.872013 23 C 9.168628 7.597674 7.555122 7.514637 7.902951 24 C 8.297151 6.772469 6.532919 6.569593 6.831163 25 C 7.330957 5.582339 5.284276 5.209799 5.523560 26 C 3.187112 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558731 2.529371 3.631771 3.688147 28 C 4.185278 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138226 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801459 5.821269 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685925 5.840158 4.953271 5.697674 37 H 8.534423 6.468476 6.753687 6.299222 7.052524 38 H 9.997456 8.253910 8.482762 8.257869 8.857808 39 H 8.553765 7.242095 6.880418 7.045114 7.164645 40 H 6.797419 5.117048 4.578735 4.582205 4.736064 41 H 3.863146 3.802523 2.722930 3.875166 3.838192 42 H 5.318333 6.093920 5.431328 6.189490 6.109570 43 H 4.864528 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988105 4.210845 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758211 7.926015 7.030311 8.799320 7.104440 33 H 5.676931 7.564188 7.156226 11.192512 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359462 5.080247 4.953294 9.799772 6.063465 45 H 2.558973 3.872416 3.486079 8.044668 4.415515 46 H 2.756285 4.797811 4.168873 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649630 27 C 8.627090 9.520717 9.268772 8.057577 6.989297 28 C 10.013388 10.905026 10.627663 9.395688 8.354498 29 C 10.780254 11.773028 11.622379 10.444193 9.319614 30 C 10.267462 11.363590 11.376932 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824023 32 H 7.864002 8.295889 8.019392 7.269303 6.781712 33 H 9.012496 9.970223 10.029821 9.139172 8.090589 34 H 5.029988 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568085 7.305826 6.341268 42 H 11.858825 12.839140 12.658992 11.460996 10.359970 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009044 8.164352 8.485001 7.726750 6.498027 45 H 5.334282 6.431835 6.740008 6.042421 4.861750 46 H 6.414794 7.393734 7.255768 6.089321 4.861994 47 H 6.811160 7.960483 8.092410 7.110142 5.798322 48 H 7.818127 8.910503 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188460 6.973883 7.048305 33 H 3.029079 3.507940 3.875431 3.858527 3.417128 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272389 9.073485 10.446861 11.099643 10.461893 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075393 8.097069 9.379262 10.520256 10.510312 40 H 5.840385 6.067560 7.410612 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413742 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984715 4.935545 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829289 8.731042 8.488439 5.171716 5.219331 37 H 9.082432 8.324439 9.186745 5.558879 6.815407 38 H 10.966875 9.044760 10.806489 6.942936 8.936761 39 H 9.374388 7.322409 9.420321 4.961575 8.060691 40 H 7.073831 6.434522 7.515125 2.703133 5.604241 41 H 3.371245 5.057994 4.092957 3.176184 4.531398 42 H 3.392061 7.731091 4.620590 6.934213 6.071461 43 H 2.137768 7.852802 3.940821 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793156 2.552761 3.055518 46 H 4.260151 7.309917 6.158293 2.615798 3.063792 47 H 4.433395 8.529696 6.745952 3.862674 2.517371 48 H 3.079701 7.765099 5.621462 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991804 7.243499 5.377661 42 H 11.087140 12.184167 13.834924 11.494831 9.443025 43 H 9.714823 11.114492 13.068575 11.478646 9.188315 44 H 5.966175 7.011657 8.965329 8.253349 6.074635 45 H 4.771189 5.428201 7.243903 6.627311 4.575076 46 H 5.814044 6.860936 8.424834 6.308788 3.967862 47 H 5.432712 7.011889 8.900536 7.515443 5.117083 48 H 6.732089 8.111673 9.907496 8.018161 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844833 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716648823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172589850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3619 723. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 -0.000003043 -0.000001863 2 9 -0.000000477 -0.000001609 -0.000000967 3 9 0.000002180 0.000002635 0.000001258 4 8 0.000000630 0.000000808 0.000000223 5 7 -0.000002178 0.000000951 0.000000848 6 7 -0.000002042 0.000001189 0.000001178 7 7 -0.000002874 0.000002157 0.000001925 8 7 0.000000375 -0.000000930 -0.000000628 9 7 0.000000044 0.000001990 0.000001154 10 6 -0.000002727 0.000002395 0.000002067 11 6 -0.000002385 0.000000996 0.000001088 12 6 -0.000001459 -0.000000426 0.000000023 13 6 0.000000227 -0.000000087 -0.000000158 14 6 0.000000742 -0.000001315 -0.000000941 15 6 0.000002303 -0.000001062 -0.000001069 16 6 0.000000335 -0.000001663 -0.000001126 17 6 -0.000000399 -0.000002516 -0.000001631 18 6 0.000000061 -0.000001398 -0.000000831 19 6 0.000000409 0.000001231 0.000001120 20 6 0.000000031 -0.000000686 -0.000000380 21 6 -0.000000735 -0.000001013 -0.000000711 22 6 -0.000000713 -0.000000373 -0.000000100 23 6 -0.000000096 0.000000760 0.000000395 24 6 0.000000785 0.000001093 0.000000369 25 6 0.000000693 0.000000408 0.000000108 26 6 0.000000509 0.000000206 0.000000070 27 6 0.000001239 0.000001256 0.000000555 28 6 0.000001340 0.000001605 0.000000864 29 6 0.000001157 0.000000878 0.000000315 30 6 0.000000512 -0.000000229 -0.000000227 31 6 0.000000082 -0.000000487 -0.000000321 32 1 -0.000002990 0.000003056 0.000002487 33 1 -0.000002289 0.000000702 0.000000884 34 1 0.000000598 0.000000365 0.000000292 35 1 0.000000327 -0.000001973 -0.000001335 36 1 -0.000000655 -0.000003158 -0.000001871 37 1 -0.000001282 -0.000001880 -0.000000970 38 1 -0.000001211 -0.000000694 -0.000000185 39 1 0.000001396 0.000001888 0.000000994 40 1 0.000001320 0.000000699 0.000000208 41 1 0.000001450 0.000001847 0.000000922 42 1 0.000001361 0.000001157 0.000000505 43 1 0.000000142 -0.000000805 -0.000000539 44 1 -0.000001835 -0.000001021 -0.000000359 45 1 -0.000001711 -0.000000580 -0.000000050 46 1 0.000002714 -0.000000430 -0.000000770 47 1 0.000002719 -0.000001945 -0.000001733 48 1 0.000002600 -0.000000951 -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 0.000000318 RMS 0.000000047 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 1.23D-11 DEPred=-8.78D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.97665865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.00000 0.00000 -3.13811 D30 0.94409 -0.00000 0.00000 0.00001 0.00001 0.94410 D31 3.06640 0.00000 0.00000 0.00002 0.00002 3.06642 D32 -1.10369 0.00000 0.00000 0.00002 0.00002 -1.10368 D33 3.06501 -0.00000 0.00000 0.00001 0.00001 3.06502 D34 -1.09586 0.00000 0.00000 0.00001 0.00001 -1.09585 D35 1.01723 0.00000 0.00000 0.00001 0.00001 1.01724 D36 -1.11996 -0.00000 0.00000 0.00001 0.00001 -1.11995 D37 1.00235 0.00000 0.00000 0.00001 0.00001 1.00237 D38 3.11545 0.00000 0.00000 0.00001 0.00001 3.11546 D39 -1.04035 0.00000 0.00000 0.00000 0.00000 -1.04034 D40 1.07900 0.00000 0.00000 0.00000 0.00000 1.07900 D41 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D42 3.12869 0.00000 0.00000 0.00000 0.00000 3.12869 D43 -1.03514 0.00000 0.00000 0.00000 0.00000 -1.03514 D44 1.03102 -0.00000 0.00000 0.00000 0.00000 1.03102 D45 1.03268 0.00000 0.00000 0.00000 0.00000 1.03268 D46 -3.13116 0.00000 0.00000 0.00000 0.00000 -3.13115 D47 -1.06499 0.00000 0.00000 0.00000 0.00000 -1.06499 D48 -0.03458 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0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.380905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984135 6.706142 2 9 0 -2.014574 10.796671 2.824238 3 9 0 2.463419 9.476745 0.054011 4 8 0 1.049186 8.394198 4.507040 5 7 0 1.083132 11.159731 5.095707 6 7 0 2.108410 10.875179 5.925181 7 7 0 2.701492 12.489258 4.454481 8 7 0 -0.529409 7.361503 6.476528 9 7 0 3.815038 4.264632 11.912755 10 6 0 3.051150 11.699308 5.502493 11 6 0 1.454724 12.114446 4.224617 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084153 9.167633 4.204679 14 6 0 -1.387671 8.321919 4.372471 15 6 0 -1.376570 7.099657 3.447253 16 6 0 -1.519660 7.874140 5.799959 17 6 0 -2.201429 7.296653 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736811 11.211172 20 6 0 0.111803 6.450757 8.664154 21 6 0 -0.089836 6.417472 10.052388 22 6 0 0.857305 5.853099 10.892014 23 6 0 2.034603 5.316315 10.349437 24 6 0 2.251946 5.351315 8.964666 25 6 0 1.295231 5.914995 8.134222 26 6 0 0.062677 9.644583 2.768714 27 6 0 1.203457 9.323690 2.033176 28 6 0 1.350297 9.800761 0.738578 29 6 0 0.393822 10.599940 0.128343 30 6 0 -0.749689 10.926431 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024243 11.735320 5.973438 33 1 0 0.793838 12.501174 3.462053 34 1 0 0.850299 7.942211 5.352176 35 1 0 -2.242558 8.956601 4.125284 36 1 0 -2.739556 7.104315 8.979504 37 1 0 -0.985685 6.852020 10.484584 38 1 0 0.697523 5.832686 11.965099 39 1 0 3.163959 4.934980 8.549188 40 1 0 1.454669 5.937252 7.061540 41 1 0 1.972488 8.706370 2.480786 42 1 0 0.542986 10.955987 -0.885293 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974827 11.057144 4.873914 45 1 0 -0.276664 10.078841 6.177621 46 1 0 -0.498249 6.482897 3.650943 47 1 0 -2.273616 6.494572 3.601252 48 1 0 -1.346435 7.412660 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414143 3.858389 5.491479 2.827694 0.000000 6 N 5.917574 5.159555 6.045849 3.047679 1.349144 7 N 7.604048 5.269138 5.338169 4.416151 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351263 9 N 9.344871 12.619551 13.023932 8.918962 10.073621 10 C 7.198123 5.800807 5.913643 3.990306 2.080797 11 C 6.559094 3.966563 5.036754 3.752928 1.344753 12 C 4.052489 3.005828 5.794334 2.422953 1.442408 13 C 4.016688 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900307 2.441640 3.831594 15 C 3.744798 3.803040 5.648908 2.946740 5.025111 16 C 1.735309 4.200124 7.172809 2.922510 4.250365 17 C 1.714952 6.302183 9.520448 4.940415 5.874491 18 C 2.541750 6.310322 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076862 20 C 3.979980 7.583738 9.424504 4.683722 5.987631 21 C 4.700483 8.667650 10.763170 5.996308 6.959422 22 C 6.075093 9.888155 11.540049 6.874729 7.861839 23 C 6.759627 10.151786 11.112555 6.676677 7.915332 24 C 6.290318 9.249862 9.821592 5.529575 7.076203 25 C 4.973018 7.936089 8.907331 4.400391 6.065048 26 C 5.254780 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572761 28 C 7.602479 4.082177 1.346351 4.033657 4.571953 29 C 7.848389 3.620348 2.355913 4.946492 5.046110 30 C 6.926491 2.346925 3.614112 4.796912 4.628831 31 C 5.593848 1.355670 4.073099 3.684499 3.622580 32 H 7.992790 6.875015 6.525102 4.707906 3.122795 33 H 6.729536 3.346537 4.852775 4.245521 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236112 35 H 2.858916 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214319 10.600179 6.001774 6.792880 37 H 4.426914 8.677545 11.295236 6.500003 7.202525 38 H 6.776696 10.749510 12.580604 7.893520 8.701416 39 H 7.115672 9.692867 9.658490 5.725156 7.416461 40 H 4.911194 7.321498 7.915242 3.567419 5.592569 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887209 4.508559 2.599714 5.991348 6.008796 43 H 7.368379 2.559783 4.514116 5.766953 5.365656 44 H 4.108950 2.313026 6.127860 3.364893 2.072417 45 H 3.472616 3.844579 6.735665 2.717856 2.046437 46 H 4.221859 4.646647 5.538278 2.603945 5.144014 47 H 3.518553 4.379373 6.626898 3.933197 5.938422 48 H 4.646046 3.475287 4.927550 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428092 6.389153 0.000000 9 N 9.080912 11.158418 7.616915 0.000000 10 C 1.321595 1.358164 5.708390 9.846289 0.000000 11 C 2.203407 1.322025 5.621242 11.238244 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268512 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833220 3.156383 10.327386 6.707124 16 C 4.710075 6.397479 1.304278 8.879968 5.967638 17 C 5.995487 8.000926 2.305009 7.760191 7.315956 18 C 5.206148 7.320040 1.376169 6.856137 6.510292 19 C 8.151398 10.288456 6.471240 1.163345 9.003700 20 C 5.573502 7.803290 2.454856 5.389480 6.795819 21 C 6.460440 8.717492 3.724405 4.831534 7.646250 22 C 7.173283 9.427697 4.867728 3.509035 8.248519 23 C 7.104961 9.308403 5.075074 2.592286 8.078914 24 C 6.306516 8.455417 4.238823 3.509326 7.274777 25 C 5.490405 7.664137 2.858259 4.832229 6.592991 26 C 3.957610 4.230524 4.394418 11.253336 4.541632 27 C 4.286463 4.257657 5.157168 11.402654 4.592787 28 C 5.350697 4.781388 6.512093 12.711644 5.402987 29 C 6.051355 5.254554 7.186048 13.809895 6.095202 30 C 5.823447 5.228174 6.663108 13.695450 6.055946 31 C 4.846468 4.735922 5.331370 12.482960 5.329573 32 H 2.100616 2.150656 6.333966 9.546226 1.081664 33 H 3.230938 2.150396 6.103627 12.181242 3.146720 34 H 3.242449 4.990832 1.872160 8.084272 4.356847 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859379 8.892606 3.348997 7.722076 8.169201 37 H 6.822564 9.040789 4.065989 5.637481 8.038251 38 H 7.993619 10.234023 5.828126 3.490047 9.040028 39 H 6.579176 8.605092 4.881075 3.490968 7.419651 40 H 5.108994 7.161013 2.511433 5.648299 6.179052 41 H 4.072600 4.328644 4.902460 10.587071 4.387700 42 H 6.988536 5.960139 8.262370 14.807788 6.902697 43 H 6.628552 5.918223 7.425753 14.614154 6.840085 44 H 3.262610 3.967643 4.052720 10.891571 4.125043 45 H 2.527145 4.201040 2.745388 9.134485 3.762454 46 H 5.590972 6.852765 2.959198 9.580328 6.575517 47 H 6.617591 7.836833 3.472900 10.541604 7.684864 48 H 6.029047 6.810066 4.157567 11.271056 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324492 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732609 4.781330 3.914692 4.691866 18 C 6.619176 4.331635 4.226596 3.661970 4.345315 19 C 10.280056 8.883221 8.850712 8.889016 9.228088 20 C 7.320540 5.299245 5.225585 4.916118 5.463734 21 C 8.294824 6.323206 6.462130 6.129662 6.763792 22 C 9.166000 7.399219 7.522827 7.323895 7.872012 23 C 9.168657 7.597674 7.555120 7.514635 7.902947 24 C 8.297202 6.772483 6.532925 6.569593 6.831155 25 C 7.331006 5.582354 5.284284 5.209800 5.523552 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558727 2.529371 3.631775 3.688153 28 C 4.185273 4.691545 3.804254 4.784206 4.697732 29 C 4.494297 5.048773 4.347008 5.135730 5.138232 30 C 4.200957 4.366714 3.844401 4.425721 4.666323 31 C 3.552299 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157561 6.595697 7.552468 33 H 1.080664 2.847655 3.526309 4.801460 5.821278 34 H 4.363974 2.663330 1.921356 2.472349 3.049193 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080987 5.685916 5.840154 4.953272 5.697680 37 H 8.534395 6.468445 6.753668 6.299216 7.052527 38 H 9.997446 8.253888 8.482748 8.257864 8.857810 39 H 8.553837 7.242120 6.880431 7.045116 7.164633 40 H 6.797490 5.117079 4.578754 4.582208 4.736051 41 H 3.863161 3.802517 2.722929 3.875170 3.838199 42 H 5.318315 6.093916 5.431328 6.189494 6.109577 43 H 4.864501 5.049447 4.694522 5.099555 5.379723 44 H 2.728038 1.090511 2.193497 2.811288 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188107 46 H 5.988118 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716931 3.032172 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451252 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868800 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977048 8.524010 12.809452 9.495016 30 C 5.864772 8.201849 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758229 7.926044 7.030347 8.799387 7.104488 33 H 5.676929 7.564172 7.156227 11.192539 8.008407 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603978 13.824588 10.567637 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359452 5.080228 4.953282 9.799769 6.063456 45 H 2.558979 3.872411 3.486077 8.044665 4.415512 46 H 2.756285 4.797815 4.168873 8.518039 5.050296 47 H 2.702955 4.532701 4.421028 9.433047 5.596885 48 H 3.435156 5.726859 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410865 1.386606 0.000000 26 C 7.968025 8.999710 8.949288 7.849513 6.649638 27 C 8.627078 9.520706 9.268768 8.057583 6.989305 28 C 10.013376 10.905014 10.627660 9.395693 8.354505 29 C 10.780243 11.773017 11.622376 10.444198 9.319621 30 C 10.267451 11.363580 11.376929 10.291428 9.073737 31 C 8.911871 10.034646 10.110801 9.076654 7.824030 32 H 7.864031 8.295928 8.019455 7.269388 6.781790 33 H 9.012482 9.970219 10.029844 9.139218 8.090631 34 H 5.029978 5.920662 5.768061 4.661269 3.470929 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174436 8.951735 8.568081 7.305832 6.341277 42 H 11.858813 12.839129 12.658988 11.461002 10.359977 43 H 11.003259 12.152267 12.248428 11.207984 9.956726 44 H 7.009020 8.164333 8.484996 7.726759 6.498036 45 H 5.334262 6.431818 6.740005 6.042432 4.861764 46 H 6.414794 7.393733 7.255762 6.089310 4.861983 47 H 6.811167 7.960487 8.092407 7.110130 5.798310 48 H 7.818126 8.910501 8.888984 7.764515 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507762 5.412805 6.188397 6.973821 7.048256 33 H 3.029097 3.507974 3.875460 3.858539 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009091 5.062272 4.101934 36 H 7.271821 8.290021 9.587000 10.019007 9.199505 37 H 8.272370 9.073466 10.446842 11.099624 10.461874 38 H 9.975324 10.539743 11.925037 12.764315 12.310582 39 H 8.075406 8.097083 9.379276 10.520269 10.510324 40 H 5.840402 6.067579 7.410631 8.422308 8.265253 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977382 4.907718 4.960108 4.030726 45 H 3.453170 4.465136 5.683971 6.108589 5.413744 46 H 3.330048 3.685522 4.786148 5.491315 5.257805 47 H 4.009233 4.748979 5.679660 6.002530 5.433626 48 H 2.665101 3.207616 3.966974 4.283605 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364384 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428310 4.984733 4.935575 0.000000 35 H 2.822147 7.099982 4.714189 3.478508 0.000000 36 H 7.829286 8.731072 8.488417 5.171715 5.219332 37 H 9.082414 8.324448 9.186707 5.558863 6.815401 38 H 10.966861 9.044786 10.806471 6.942923 8.936757 39 H 9.374401 7.322513 9.420388 4.961587 8.060694 40 H 7.073846 6.434615 7.515190 2.703155 5.604244 41 H 3.371245 5.057950 4.092999 3.176182 4.531401 42 H 3.392061 7.731022 4.620600 6.934213 6.071464 43 H 2.137768 7.852754 3.940803 6.552824 4.572770 44 H 2.797190 5.163291 2.684539 3.641789 2.565126 45 H 4.096349 4.613396 3.793150 2.552762 3.055528 46 H 4.260152 7.309915 6.158314 2.615794 3.063792 47 H 4.433395 8.529697 6.745956 3.862673 2.517371 48 H 3.079701 7.765083 5.621472 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732135 9.991786 7.243514 5.377682 42 H 11.087140 12.184148 13.834908 11.494844 9.443041 43 H 9.714820 11.114474 13.068561 11.478658 9.188328 44 H 5.966155 7.011619 8.965301 8.253368 6.074657 45 H 4.771183 5.428168 7.243878 6.627331 4.575105 46 H 5.814050 6.860939 8.424835 6.308773 3.967845 47 H 5.432723 7.011903 8.900545 7.515425 5.117061 48 H 6.732095 8.111674 9.907496 8.018150 5.634686 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509641 0.000000 45 H 4.539709 7.164214 6.067576 1.773178 0.000000 46 H 3.523867 6.455241 6.092840 4.758836 4.400456 47 H 4.917000 6.925789 6.014495 4.911576 4.844840 48 H 3.563061 5.188501 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718472985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174413524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000225 -0.000002977 -0.000001914 2 9 -0.000000540 -0.000001554 -0.000000864 3 9 0.000002033 0.000002649 0.000001351 4 8 0.000000613 0.000000692 0.000000551 5 7 -0.000001803 0.000000409 0.000000805 6 7 -0.000002538 0.000001686 0.000001486 7 7 -0.000002772 0.000002188 0.000001892 8 7 0.000000502 -0.000000853 -0.000000652 9 7 0.000000187 0.000001932 0.000001284 10 6 -0.000002694 0.000002187 0.000001794 11 6 -0.000002403 0.000001292 0.000001186 12 6 -0.000001376 -0.000000249 0.000000052 13 6 0.000000010 -0.000000263 -0.000000092 14 6 0.000000783 -0.000001265 -0.000000994 15 6 0.000002287 -0.000001245 -0.000001247 16 6 0.000000424 -0.000001574 -0.000001067 17 6 -0.000000302 -0.000002605 -0.000001469 18 6 -0.000000020 -0.000001381 -0.000000980 19 6 -0.000000125 0.000001482 0.000000688 20 6 0.000000020 -0.000000685 -0.000000518 21 6 -0.000000641 -0.000001137 -0.000000407 22 6 -0.000000716 -0.000000377 -0.000000127 23 6 0.000000212 0.000000641 0.000000385 24 6 0.000000817 0.000001076 0.000000669 25 6 0.000000807 0.000000416 0.000000143 26 6 0.000000511 0.000000159 -0.000000031 27 6 0.000001081 0.000001281 0.000000652 28 6 0.000001640 0.000001571 0.000000591 29 6 0.000001080 0.000000868 0.000000404 30 6 0.000000376 -0.000000181 -0.000000198 31 6 0.000000274 -0.000000589 -0.000000427 32 1 -0.000003002 0.000003034 0.000002510 33 1 -0.000002288 0.000000691 0.000000850 34 1 0.000000487 0.000000572 0.000000051 35 1 0.000000390 -0.000001989 -0.000001314 36 1 -0.000000764 -0.000003139 -0.000001893 37 1 -0.000001313 -0.000001915 -0.000000966 38 1 -0.000001247 -0.000000705 -0.000000245 39 1 0.000001360 0.000001947 0.000000965 40 1 0.000001343 0.000000696 0.000000215 41 1 0.000001464 0.000001851 0.000000904 42 1 0.000001381 0.000001158 0.000000466 43 1 0.000000177 -0.000000802 -0.000000547 44 1 -0.000001817 -0.000001025 -0.000000258 45 1 -0.000001702 -0.000000694 -0.000000143 46 1 0.000002702 -0.000000422 -0.000000760 47 1 0.000002735 -0.000001897 -0.000001711 48 1 0.000002592 -0.000000955 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000049 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.14D-11 DEPred=-1.38D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.33302124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151584D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14062 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54003 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66015 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70906 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.482739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463396 9.476727 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925218 7 7 0 2.701529 12.489223 4.454502 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699287 5.502535 11 6 0 1.454762 12.114421 4.224618 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296647 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915031 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323685 2.033165 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024238 11.735296 5.973501 33 1 0 0.793896 12.501143 3.462032 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104304 8.979497 37 1 0 -0.985710 6.851972 10.484577 38 1 0 0.697501 5.832645 11.965093 39 1 0 3.163991 4.935044 8.549193 40 1 0 1.454699 5.937307 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530239 11.547966 0.425598 44 1 0 -0.974819 11.057158 4.873906 45 1 0 -0.276673 10.078845 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601254 48 1 0 -1.346444 7.412665 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491499 2.827683 0.000000 6 N 5.917560 5.159566 6.045906 3.047687 1.349144 7 N 7.604052 5.269164 5.338196 4.416127 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619551 13.023941 8.918964 10.073599 10 C 7.198113 5.800826 5.913701 3.990299 2.080796 11 C 6.559107 3.966585 5.036755 3.752901 1.344753 12 C 4.052497 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648897 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250358 17 C 1.714952 6.302187 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886122 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959428 22 C 6.075092 9.888163 11.540062 6.874739 7.861839 23 C 6.759628 10.151787 11.112560 6.676680 7.915312 24 C 6.290320 9.249856 9.821587 5.529567 7.076164 25 C 4.973020 7.936082 8.907323 4.400381 6.065008 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848387 3.620348 2.355913 4.946493 5.046131 30 C 6.926491 2.346925 3.614112 4.796913 4.628850 31 C 5.593850 1.355670 4.073099 3.684500 3.622594 32 H 7.992772 6.875035 6.525179 4.707905 3.122795 33 H 6.729561 3.346562 4.852738 4.245486 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600178 6.001777 6.792880 37 H 4.426912 8.677562 11.295255 6.500021 7.202548 38 H 6.776694 10.749522 12.580623 7.893535 8.701427 39 H 7.115675 9.692855 9.658477 5.725141 7.416406 40 H 4.911198 7.321485 7.915224 3.567394 5.592510 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887207 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108970 2.313022 6.127859 3.364892 2.072418 45 H 3.472616 3.844570 6.735674 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518542 4.379378 6.626886 3.933199 5.938421 48 H 4.646040 3.475292 4.927538 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080878 11.158363 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846233 0.000000 11 C 2.203407 1.322025 5.621225 11.238208 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710060 6.397470 1.304278 8.879969 5.967623 17 C 5.995466 8.000919 2.305009 7.760191 7.315936 18 C 5.206122 7.320019 1.376169 6.856138 6.510262 19 C 8.151364 10.288404 6.471241 1.163345 9.003646 20 C 5.573472 7.803258 2.454857 5.389480 6.795780 21 C 6.460427 8.717482 3.724408 4.831533 7.646231 22 C 7.173266 9.427678 4.867730 3.509034 8.248492 23 C 7.104926 9.308355 5.075075 2.592286 8.078862 24 C 6.306464 8.455345 4.238822 3.509326 7.274704 25 C 5.490352 7.664070 2.858258 4.832229 6.592922 26 C 3.957639 4.230537 4.394417 11.253339 4.541658 27 C 4.286507 4.257671 5.157167 11.402659 4.592826 28 C 5.350748 4.781417 6.512091 12.711651 5.403039 29 C 6.051402 5.254594 7.186047 13.809901 6.095256 30 C 5.823483 5.228213 6.663107 13.695454 6.055990 31 C 4.846494 4.735950 5.331370 12.482962 5.329604 32 H 2.100616 2.150657 6.333933 9.546155 1.081664 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990802 1.872158 8.084276 4.356827 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859357 8.892602 3.348997 7.722077 8.169181 37 H 6.822568 9.040804 4.065994 5.637479 8.038252 38 H 7.993613 10.234018 5.828129 3.490046 9.040013 39 H 6.579112 8.604998 4.881074 3.490969 7.419559 40 H 5.108925 7.160925 2.511430 5.648299 6.178964 41 H 4.072646 4.328645 4.902459 10.587078 4.387734 42 H 6.988585 5.960184 8.262369 14.807794 6.902756 43 H 6.628584 5.918267 7.425753 14.614156 6.840128 44 H 3.262605 3.967650 4.052726 10.891574 4.125042 45 H 2.527134 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029063 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331638 4.226599 3.661970 4.345315 19 C 10.280022 8.883221 8.850714 8.889018 9.228093 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294828 6.323224 6.462142 6.129666 6.763791 22 C 9.165997 7.399233 7.522838 7.323898 7.872013 23 C 9.168627 7.597675 7.555122 7.514637 7.902951 24 C 8.297149 6.772469 6.532919 6.569593 6.831163 25 C 7.330956 5.582339 5.284276 5.209800 5.523560 26 C 3.187112 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558731 2.529371 3.631771 3.688146 28 C 4.185279 4.691551 3.804255 4.784202 4.697724 29 C 4.494314 5.048777 4.347008 5.135726 5.138226 30 C 4.200980 4.366716 3.844401 4.425720 4.666320 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552472 33 H 1.080664 2.847656 3.526293 4.801459 5.821268 34 H 4.363946 2.663327 1.921355 2.472348 3.049195 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685925 5.840158 4.953271 5.697674 37 H 8.534423 6.468476 6.753687 6.299222 7.052524 38 H 9.997456 8.253910 8.482763 8.257869 8.857808 39 H 8.553764 7.242095 6.880418 7.045114 7.164645 40 H 6.797418 5.117048 4.578736 4.582205 4.736064 41 H 3.863146 3.802523 2.722930 3.875166 3.838191 42 H 5.318335 6.093921 5.431328 6.189490 6.109570 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926013 7.030309 8.799317 7.104438 33 H 5.676930 7.564188 7.156226 11.192511 8.008397 34 H 2.412848 4.131835 3.108616 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765633 8.639022 13.542160 9.826066 44 H 3.359462 5.080247 4.953294 9.799773 6.063465 45 H 2.558972 3.872415 3.486078 8.044669 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649631 27 C 8.627090 9.520718 9.268772 8.057577 6.989297 28 C 10.013388 10.905027 10.627664 9.395688 8.354498 29 C 10.780254 11.773028 11.622380 10.444193 9.319614 30 C 10.267462 11.363591 11.376932 10.291423 9.073731 31 C 8.911882 10.034655 10.110803 9.076649 7.824023 32 H 7.863999 8.295887 8.019389 7.269301 6.781710 33 H 9.012495 9.970223 10.029821 9.139171 8.090588 34 H 5.029988 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568086 7.305827 6.341269 42 H 11.858825 12.839140 12.658992 11.460997 10.359970 43 H 11.003269 12.152277 12.248430 11.207979 9.956719 44 H 7.009045 8.164352 8.485001 7.726750 6.498027 45 H 5.334281 6.431835 6.740008 6.042421 4.861750 46 H 6.414794 7.393734 7.255768 6.089322 4.861994 47 H 6.811160 7.960483 8.092410 7.110142 5.798322 48 H 7.818127 8.910503 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412855 6.188464 6.973887 7.048307 33 H 3.029078 3.507939 3.875430 3.858527 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272389 9.073485 10.446862 11.099643 10.461893 38 H 9.975339 10.539760 11.925055 12.764332 12.310597 39 H 8.075393 8.097070 9.379263 10.520256 10.510312 40 H 5.840385 6.067560 7.410613 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984715 4.935544 0.000000 35 H 2.822147 7.099984 4.714202 3.478505 0.000000 36 H 7.829289 8.731040 8.488439 5.171716 5.219331 37 H 9.082433 8.324436 9.186745 5.558879 6.815407 38 H 10.966876 9.044758 10.806489 6.942936 8.936761 39 H 9.374389 7.322407 9.420319 4.961575 8.060691 40 H 7.073831 6.434520 7.515124 2.703133 5.604241 41 H 3.371245 5.057997 4.092955 3.176184 4.531398 42 H 3.392061 7.731095 4.620590 6.934213 6.071461 43 H 2.137768 7.852804 3.940822 6.552823 4.572769 44 H 2.797188 5.163289 2.684555 3.641789 2.565134 45 H 4.096346 4.613386 3.793157 2.552760 3.055518 46 H 4.260152 7.309917 6.158293 2.615798 3.063792 47 H 4.433395 8.529696 6.745952 3.862674 2.517371 48 H 3.079702 7.765100 5.621461 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732155 9.991805 7.243500 5.377661 42 H 11.087140 12.184167 13.834925 11.494832 9.443025 43 H 9.714822 11.114492 13.068575 11.478647 9.188315 44 H 5.966175 7.011658 8.965329 8.253349 6.074635 45 H 4.771189 5.428201 7.243903 6.627311 4.575076 46 H 5.814044 6.860936 8.424834 6.308788 3.967863 47 H 5.432712 7.011889 8.900536 7.515444 5.117083 48 H 6.732089 8.111673 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539717 7.164218 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400454 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716457602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172398662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000020 -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 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1630 133. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000003072 -0.000001828 2 9 -0.000000480 -0.000001612 -0.000000966 3 9 0.000002186 0.000002634 0.000001258 4 8 0.000000667 0.000000809 0.000000174 5 7 -0.000002371 0.000001019 0.000000759 6 7 -0.000001863 0.000001100 0.000001263 7 7 -0.000002959 0.000002057 0.000001949 8 7 0.000000449 -0.000000944 -0.000000667 9 7 0.000000107 0.000001948 0.000001209 10 6 -0.000002716 0.000002509 0.000002026 11 6 -0.000002210 0.000001068 0.000001093 12 6 -0.000001518 -0.000000509 -0.000000000 13 6 0.000000247 -0.000000083 -0.000000144 14 6 0.000000754 -0.000001316 -0.000000938 15 6 0.000002300 -0.000001039 -0.000001044 16 6 0.000000219 -0.000001642 -0.000001183 17 6 -0.000000440 -0.000002489 -0.000001678 18 6 -0.000000029 -0.000001407 -0.000000708 19 6 0.000000085 0.000001431 0.000000831 20 6 0.000000038 -0.000000681 -0.000000372 21 6 -0.000000729 -0.000001017 -0.000000650 22 6 -0.000000501 -0.000000471 -0.000000182 23 6 0.000000012 0.000000689 0.000000527 24 6 0.000000771 0.000001073 0.000000590 25 6 0.000000766 0.000000367 0.000000102 26 6 0.000000501 0.000000210 0.000000096 27 6 0.000001308 0.000001244 0.000000503 28 6 0.000001281 0.000001629 0.000000885 29 6 0.000001176 0.000000865 0.000000322 30 6 0.000000556 -0.000000239 -0.000000252 31 6 0.000000021 -0.000000442 -0.000000336 32 1 -0.000003024 0.000003049 0.000002473 33 1 -0.000002297 0.000000690 0.000000899 34 1 0.000000606 0.000000337 0.000000336 35 1 0.000000316 -0.000001962 -0.000001337 36 1 -0.000000624 -0.000003155 -0.000001889 37 1 -0.000001292 -0.000001866 -0.000000980 38 1 -0.000001233 -0.000000675 -0.000000226 39 1 0.000001355 0.000001907 0.000000978 40 1 0.000001308 0.000000707 0.000000173 41 1 0.000001448 0.000001844 0.000000931 42 1 0.000001355 0.000001154 0.000000521 43 1 0.000000139 -0.000000808 -0.000000531 44 1 -0.000001852 -0.000001004 -0.000000381 45 1 -0.000001711 -0.000000577 -0.000000010 46 1 0.000002722 -0.000000433 -0.000000768 47 1 0.000002718 -0.000001948 -0.000001733 48 1 0.000002602 -0.000000947 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 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 0.000000315 RMS 0.000000055 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 3.05D-11 DEPred=-1.48D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.72084138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151556D-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 3.27926 -0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.054479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995474 7.984137 6.706143 2 9 0 -2.014573 10.796669 2.824237 3 9 0 2.463424 9.476748 0.054014 4 8 0 1.049186 8.394198 4.507041 5 7 0 1.083130 11.159733 5.095706 6 7 0 2.108412 10.875182 5.925174 7 7 0 2.701484 12.489266 4.454476 8 7 0 -0.529409 7.361501 6.476529 9 7 0 3.815035 4.264626 11.912754 10 6 0 3.051149 11.699315 5.502484 11 6 0 1.454716 12.114452 4.224616 12 6 0 -0.144501 10.404034 5.144511 13 6 0 -0.084152 9.167632 4.204680 14 6 0 -1.387670 8.321918 4.372471 15 6 0 -1.376568 7.099655 3.447253 16 6 0 -1.519660 7.874140 5.799959 17 6 0 -2.201428 7.296655 8.061841 18 6 0 -0.888155 7.035744 7.764560 19 6 0 3.016162 4.736806 11.211171 20 6 0 0.111802 6.450756 8.664155 21 6 0 -0.089834 6.417476 10.052390 22 6 0 0.857307 5.853102 10.892015 23 6 0 2.034601 5.316311 10.349437 24 6 0 2.251941 5.351306 8.964665 25 6 0 1.295227 5.914988 8.134222 26 6 0 0.062678 9.644582 2.768715 27 6 0 1.203459 9.323691 2.033178 28 6 0 1.350301 9.800763 0.738581 29 6 0 0.393825 10.599940 0.128345 30 6 0 -0.749687 10.926430 0.851605 31 6 0 -0.894273 10.448265 2.144985 32 1 0 4.024243 11.735327 5.973425 33 1 0 0.793825 12.501180 3.462056 34 1 0 0.850300 7.942210 5.352178 35 1 0 -2.242557 8.956599 4.125283 36 1 0 -2.739555 7.104319 8.979506 37 1 0 -0.985680 6.852030 10.484585 38 1 0 0.697528 5.832693 11.965100 39 1 0 3.163952 4.934966 8.549186 40 1 0 1.454663 5.937241 7.061539 41 1 0 1.972490 8.706371 2.480788 42 1 0 0.542990 10.955989 -0.885291 43 1 0 -1.530226 11.547962 0.425601 44 1 0 -0.974829 11.057141 4.873915 45 1 0 -0.276662 10.078840 6.177622 46 1 0 -0.498247 6.482896 3.650945 47 1 0 -2.273614 6.494571 3.601252 48 1 0 -1.346432 7.412659 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893025 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622064 4.241500 4.795981 0.000000 5 N 5.414142 3.858387 5.491475 2.827696 0.000000 6 N 5.917576 5.159552 6.045839 3.047678 1.349144 7 N 7.604046 5.269133 5.338164 4.416156 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351267 9 N 9.344871 12.619551 13.023931 8.918961 10.073627 10 C 7.198124 5.800803 5.913632 3.990308 2.080797 11 C 6.559091 3.966558 5.036755 3.752934 1.344753 12 C 4.052486 3.005828 5.794333 2.422953 1.442408 13 C 4.016687 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985704 5.900308 2.441640 3.831595 15 C 3.744800 3.803040 5.648910 2.946740 5.025111 16 C 1.735309 4.200124 7.172809 2.922511 4.250366 17 C 1.714951 6.302182 9.520448 4.940414 5.874491 18 C 2.541750 6.310322 8.754661 4.026179 5.293017 19 C 8.184144 11.505255 12.134856 7.886119 9.076868 20 C 3.979980 7.583738 9.424504 4.683722 5.987635 21 C 4.700483 8.667649 10.763168 5.996306 6.959422 22 C 6.075094 9.888154 11.540047 6.874727 7.861840 23 C 6.759627 10.151787 11.112554 6.676677 7.915338 24 C 6.290318 9.249864 9.821593 5.529577 7.076213 25 C 4.973018 7.936090 8.907333 4.400393 6.065057 26 C 5.254780 2.375997 3.627857 2.357634 2.958359 27 C 6.423554 3.626454 2.351176 2.647217 3.572759 28 C 7.602479 4.082177 1.346351 4.033657 4.571949 29 C 7.848389 3.620348 2.355913 4.946492 5.046106 30 C 6.926490 2.346925 3.614112 4.796912 4.628827 31 C 5.593847 1.355670 4.073099 3.684499 3.622577 32 H 7.992793 6.875010 6.525087 4.707907 3.122795 33 H 6.729530 3.346532 4.852782 4.245528 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236115 35 H 2.858916 2.265073 6.244361 3.361192 4.105571 36 H 2.451072 7.214318 10.600180 6.001774 6.792879 37 H 4.426914 8.677542 11.295233 6.500000 7.202521 38 H 6.776696 10.749508 12.580600 7.893517 8.701415 39 H 7.115672 9.692870 9.658492 5.725160 7.416473 40 H 4.911193 7.321501 7.915246 3.567424 5.592582 41 H 6.561701 4.514862 2.593015 2.248476 3.694285 42 H 8.887209 4.508559 2.599714 5.991348 6.008792 43 H 7.368378 2.559783 4.514116 5.766953 5.365652 44 H 4.108944 2.313027 6.127860 3.364893 2.072416 45 H 3.472615 3.844581 6.735664 2.717855 2.046438 46 H 4.221860 4.646647 5.538281 2.603944 5.144015 47 H 3.518556 4.379373 6.626900 3.933197 5.938422 48 H 4.646047 3.475286 4.927552 3.337745 5.216154 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428098 6.389158 0.000000 9 N 9.080921 11.158432 7.616914 0.000000 10 C 1.321595 1.358164 5.708396 9.846303 0.000000 11 C 2.203407 1.322025 5.621246 11.238253 2.086595 12 C 2.430439 3.594993 3.343566 9.958884 3.466709 13 C 3.268511 4.342282 2.936266 9.932650 4.233653 14 C 4.599199 5.839066 2.466996 10.019263 5.690945 15 C 5.704365 6.833221 3.156382 10.327383 6.707124 16 C 4.710078 6.397481 1.304278 8.879968 5.967641 17 C 5.995492 8.000927 2.305009 7.760191 7.315961 18 C 5.206154 7.320045 1.376169 6.856137 6.510299 19 C 8.151407 10.288469 6.471240 1.163345 9.003714 20 C 5.573510 7.803298 2.454856 5.389480 6.795829 21 C 6.460444 8.717495 3.724405 4.831534 7.646256 22 C 7.173288 9.427703 4.867727 3.509034 8.248527 23 C 7.104970 9.308415 5.075074 2.592286 8.078927 24 C 6.306529 8.455434 4.238823 3.509326 7.274795 25 C 5.490418 7.664152 2.858259 4.832229 6.593007 26 C 3.957605 4.230521 4.394418 11.253335 4.541627 27 C 4.286455 4.257655 5.157168 11.402653 4.592780 28 C 5.350688 4.781383 6.512093 12.711643 5.402977 29 C 6.051347 5.254545 7.186048 13.809895 6.095192 30 C 5.823441 5.228165 6.663108 13.695450 6.055937 31 C 4.846463 4.735916 5.331370 12.482960 5.329566 32 H 2.100616 2.150656 6.333974 9.546244 1.081663 33 H 3.230938 2.150396 6.103630 12.181249 3.146719 34 H 3.242452 4.990838 1.872161 8.084271 4.356852 35 H 5.084437 6.085363 3.317765 10.924914 6.119027 36 H 6.859383 8.892607 3.348997 7.722076 8.169205 37 H 6.822565 9.040787 4.065989 5.637481 8.038252 38 H 7.993622 10.234026 5.828126 3.490047 9.040033 39 H 6.579192 8.605113 4.881076 3.490967 7.419672 40 H 5.109010 7.161032 2.511433 5.648299 6.179071 41 H 4.072592 4.328645 4.902461 10.587070 4.387694 42 H 6.988527 5.960129 8.262370 14.807787 6.902685 43 H 6.628546 5.918213 7.425753 14.614153 6.840076 44 H 3.262611 3.967642 4.052718 10.891571 4.125043 45 H 2.527147 4.201040 2.745389 9.134485 3.762456 46 H 5.590972 6.852767 2.959196 9.580325 6.575518 47 H 6.617592 7.836834 3.472899 10.541602 7.684864 48 H 6.029045 6.810065 4.157566 11.271053 6.880215 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324494 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811080 3.913769 2.553539 1.532996 0.000000 16 C 5.413766 2.953140 2.505738 1.501881 2.481033 17 C 7.162601 4.732606 4.781329 3.914692 4.691867 18 C 6.619178 4.331634 4.226596 3.661970 4.345315 19 C 10.280064 8.883222 8.850711 8.889015 9.228085 20 C 7.320545 5.299245 5.225585 4.916118 5.463733 21 C 8.294824 6.323204 6.462128 6.129661 6.763792 22 C 9.166003 7.399217 7.522826 7.323894 7.872012 23 C 9.168665 7.597675 7.555119 7.514635 7.902945 24 C 8.297215 6.772486 6.532927 6.569593 6.831152 25 C 7.331017 5.582358 5.284286 5.209800 5.523550 26 C 3.187111 2.502818 1.520209 2.534756 3.001416 27 C 3.557229 3.558726 2.529371 3.631776 3.688155 28 C 4.185272 4.691545 3.804254 4.784206 4.697734 29 C 4.494294 5.048772 4.347008 5.135730 5.138234 30 C 4.200952 4.366714 3.844401 4.425721 4.666324 31 C 3.552295 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157560 6.595698 7.552467 33 H 1.080664 2.847654 3.526312 4.801460 5.821280 34 H 4.363979 2.663331 1.921356 2.472350 3.049193 35 H 4.863305 2.745129 2.170150 1.093048 2.158217 36 H 8.080985 5.685913 5.840153 4.953272 5.697681 37 H 8.534391 6.468440 6.753664 6.299215 7.052528 38 H 9.997446 8.253884 8.482745 8.257863 8.857809 39 H 8.553854 7.242125 6.880434 7.045116 7.164630 40 H 6.797505 5.117086 4.578758 4.582208 4.736047 41 H 3.863165 3.802516 2.722929 3.875171 3.838201 42 H 5.318311 6.093915 5.431328 6.189494 6.109578 43 H 4.864495 5.049447 4.694522 5.099555 5.379723 44 H 2.728037 1.090511 2.193496 2.811287 4.225926 45 H 3.309927 1.091117 2.181711 2.753123 4.188108 46 H 5.988121 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032173 2.500747 3.716805 1.403196 22 C 5.971901 4.410169 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217404 5.715644 10.202176 6.705159 27 C 4.868800 7.214354 6.516002 10.419259 7.308579 28 C 6.129119 8.515602 7.875303 11.751336 8.693167 29 C 6.577129 8.977048 8.524010 12.809451 9.495016 30 C 5.864772 8.201849 7.933824 12.641744 9.044875 31 C 4.513985 6.830115 6.574568 11.406489 7.713095 32 H 6.758234 7.926050 7.030356 8.799404 7.104500 33 H 5.676928 7.564168 7.156227 11.192546 8.008410 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215508 6.611635 2.942249 37 H 4.824476 2.746894 2.727967 4.584412 2.163204 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882379 4.631250 2.673438 3.409758 40 H 3.766930 4.026861 2.681370 4.593340 2.152986 41 H 4.889235 7.110348 6.236387 9.647087 6.839882 42 H 7.644925 10.048568 9.603979 13.824587 10.567637 43 H 6.510054 8.765630 8.639020 13.542157 9.826064 44 H 3.359449 5.080223 4.953279 9.799769 6.063454 45 H 2.558980 3.872410 3.486076 8.044665 4.415512 46 H 2.756285 4.797816 4.168873 8.518036 5.050295 47 H 2.702956 4.532703 4.421029 9.433045 5.596884 48 H 3.435156 5.726860 5.396925 10.189354 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968023 8.999709 8.949288 7.849515 6.649640 27 C 8.627076 9.520704 9.268768 8.057584 6.989307 28 C 10.013374 10.905012 10.627659 9.395695 8.354507 29 C 10.780241 11.773015 11.622376 10.444200 9.319623 30 C 10.267449 11.363579 11.376929 10.291430 9.073739 31 C 8.911870 10.034644 10.110800 9.076656 7.824031 32 H 7.864040 8.295938 8.019472 7.269408 6.781809 33 H 9.012481 9.970219 10.029850 9.139229 8.090641 34 H 5.029976 5.920660 5.768060 4.661271 3.470931 35 H 6.797937 8.064088 8.383667 7.524511 6.151333 36 H 2.940043 4.261531 5.278849 5.290398 4.290510 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174434 8.951733 8.568080 7.305834 6.341279 42 H 11.858811 12.839127 12.658988 11.461004 10.359979 43 H 11.003257 12.152266 12.248428 11.207986 9.956727 44 H 7.009016 8.164329 8.484995 7.726761 6.498038 45 H 5.334258 6.431815 6.740005 6.042435 4.861768 46 H 6.414794 7.393732 7.255760 6.089307 4.861980 47 H 6.811168 7.960488 8.092405 7.110127 5.798306 48 H 7.818126 8.910500 8.888982 7.764513 6.488346 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507756 5.412796 6.188385 6.973808 7.048245 33 H 3.029101 3.507981 3.875466 3.858541 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101935 36 H 7.271820 8.290020 9.587000 10.019007 9.199505 37 H 8.272367 9.073462 10.446839 11.099621 10.461871 38 H 9.975321 10.539740 11.925034 12.764312 12.310580 39 H 8.075409 8.097086 9.379279 10.520272 10.510327 40 H 5.840406 6.067583 7.410635 8.422312 8.265256 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465135 5.683970 6.108589 5.413744 46 H 3.330049 3.685524 4.786150 5.491317 5.257806 47 H 4.009233 4.748981 5.679661 6.002531 5.433626 48 H 2.665101 3.207617 3.966976 4.283606 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364376 0.000000 33 H 2.966280 4.162824 0.000000 34 H 4.428310 4.984737 4.935581 0.000000 35 H 2.822147 7.099982 4.714185 3.478508 0.000000 36 H 7.829285 8.731078 8.488412 5.171714 5.219332 37 H 9.082411 8.324452 9.186700 5.558860 6.815400 38 H 10.966859 9.044794 10.806468 6.942921 8.936757 39 H 9.374404 7.322538 9.420403 4.961589 8.060694 40 H 7.073849 6.434637 7.515204 2.703160 5.604245 41 H 3.371245 5.057942 4.093008 3.176182 4.531402 42 H 3.392061 7.731007 4.620601 6.934213 6.071464 43 H 2.137768 7.852744 3.940799 6.552824 4.572770 44 H 2.797191 5.163292 2.684536 3.641789 2.565124 45 H 4.096350 4.613397 3.793149 2.552762 3.055530 46 H 4.260152 7.309916 6.158317 2.615792 3.063792 47 H 4.433395 8.529698 6.745956 3.862672 2.517371 48 H 3.079702 7.765080 5.621474 3.717435 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757323 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732132 9.991783 7.243517 5.377687 42 H 11.087140 12.184145 13.834905 11.494847 9.443044 43 H 9.714820 11.114471 13.068558 11.478661 9.188331 44 H 5.966149 7.011612 8.965297 8.253372 6.074662 45 H 4.771181 5.428162 7.243874 6.627336 4.575111 46 H 5.814051 6.860940 8.424834 6.308769 3.967840 47 H 5.432725 7.011906 8.900546 7.515420 5.117055 48 H 6.732096 8.111674 9.907495 8.018147 5.634683 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539707 7.164214 6.067577 1.773178 0.000000 46 H 3.523869 6.455243 6.092841 4.758835 4.400456 47 H 4.917002 6.925791 6.014495 4.911575 4.844841 48 H 3.563062 5.188502 4.586301 4.420277 4.745598 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718598457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174538911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.22D-15 for 2231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3060 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2231. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1278 220. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000238 -0.000002962 -0.000001930 2 9 -0.000000541 -0.000001552 -0.000000858 3 9 0.000002022 0.000002648 0.000001357 4 8 0.000000605 0.000000691 0.000000588 5 7 -0.000001764 0.000000358 0.000000825 6 7 -0.000002594 0.000001750 0.000001492 7 7 -0.000002741 0.000002216 0.000001906 8 7 0.000000498 -0.000000841 -0.000000662 9 7 0.000000186 0.000001935 0.000001284 10 6 -0.000002693 0.000002137 0.000001780 11 6 -0.000002438 0.000001281 0.000001177 12 6 -0.000001351 -0.000000215 0.000000058 13 6 -0.000000023 -0.000000265 -0.000000090 14 6 0.000000790 -0.000001257 -0.000000993 15 6 0.000002281 -0.000001271 -0.000001268 16 6 0.000000451 -0.000001581 -0.000001026 17 6 -0.000000284 -0.000002616 -0.000001464 18 6 -0.000000001 -0.000001381 -0.000001013 19 6 -0.000000064 0.000001440 0.000000747 20 6 0.000000016 -0.000000676 -0.000000547 21 6 -0.000000657 -0.000001142 -0.000000382 22 6 -0.000000799 -0.000000336 -0.000000106 23 6 0.000000243 0.000000629 0.000000376 24 6 0.000000815 0.000001085 0.000000605 25 6 0.000000811 0.000000426 0.000000120 26 6 0.000000514 0.000000150 -0.000000052 27 6 0.000001044 0.000001285 0.000000682 28 6 0.000001683 0.000001562 0.000000565 29 6 0.000001069 0.000000870 0.000000406 30 6 0.000000351 -0.000000175 -0.000000183 31 6 0.000000309 -0.000000610 -0.000000427 32 1 -0.000002992 0.000003034 0.000002519 33 1 -0.000002298 0.000000698 0.000000834 34 1 0.000000474 0.000000593 0.000000021 35 1 0.000000401 -0.000001993 -0.000001313 36 1 -0.000000784 -0.000003137 -0.000001882 37 1 -0.000001312 -0.000001923 -0.000000969 38 1 -0.000001252 -0.000000708 -0.000000232 39 1 0.000001370 0.000001948 0.000000957 40 1 0.000001343 0.000000694 0.000000234 41 1 0.000001464 0.000001853 0.000000901 42 1 0.000001384 0.000001160 0.000000455 43 1 0.000000180 -0.000000801 -0.000000550 44 1 -0.000001810 -0.000001030 -0.000000239 45 1 -0.000001692 -0.000000703 -0.000000169 46 1 0.000002698 -0.000000419 -0.000000759 47 1 0.000002738 -0.000001893 -0.000001711 48 1 0.000002591 -0.000000957 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000058 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= -2.59D-11 DEPred=-2.05D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.34462280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.293063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463395 9.476725 0.053990 4 8 0 1.049183 8.394205 4.507035 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108395 10.875178 5.925220 7 7 0 2.701531 12.489221 4.454503 8 7 0 -0.529407 7.361512 6.476527 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051155 11.699287 5.502537 11 6 0 1.454764 12.114420 4.224617 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204674 14 6 0 -1.387673 8.321925 4.372469 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201429 7.296647 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111806 6.450762 8.664152 21 6 0 -0.089848 6.417448 10.052384 22 6 0 0.857294 5.853078 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251967 5.351356 8.964669 25 6 0 1.295250 5.915033 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033164 28 6 0 1.350279 9.800750 0.738563 29 6 0 0.393804 10.599932 0.128332 30 6 0 -0.749701 10.926431 0.851598 31 6 0 -0.894281 10.448271 2.144981 32 1 0 4.024237 11.735296 5.973505 33 1 0 0.793899 12.501141 3.462030 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956607 4.125284 36 1 0 -2.739559 7.104304 8.979497 37 1 0 -0.985711 6.851969 10.484577 38 1 0 0.697500 5.832642 11.965093 39 1 0 3.163993 4.935047 8.549194 40 1 0 1.454701 5.937310 7.061545 41 1 0 1.972474 8.706361 2.480771 42 1 0 0.542964 10.955975 -0.885306 43 1 0 -1.530239 11.547966 0.425598 44 1 0 -0.974819 11.057158 4.873906 45 1 0 -0.276674 10.078845 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601255 48 1 0 -1.346444 7.412665 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622065 4.241499 4.795983 0.000000 5 N 5.414146 3.858399 5.491500 2.827682 0.000000 6 N 5.917558 5.159566 6.045911 3.047688 1.349144 7 N 7.604051 5.269165 5.338198 4.416126 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344871 12.619551 13.023941 8.918965 10.073598 10 C 7.198111 5.800827 5.913705 3.990299 2.080796 11 C 6.559107 3.966586 5.036755 3.752900 1.344753 12 C 4.052496 3.005824 5.794341 2.422951 1.442408 13 C 4.016691 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744792 3.803045 5.648896 2.946743 5.025111 16 C 1.735309 4.200126 7.172804 2.922510 4.250358 17 C 1.714952 6.302187 9.520447 4.940417 5.874489 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505256 12.134864 7.886122 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987616 21 C 4.700482 8.667660 10.763183 5.996320 6.959428 22 C 6.075092 9.888163 11.540063 6.874740 7.861840 23 C 6.759628 10.151787 11.112561 6.676680 7.915312 24 C 6.290320 9.249856 9.821587 5.529567 7.076163 25 C 4.973021 7.936081 8.907323 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958373 27 C 6.423552 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082178 1.346350 4.033660 4.571974 29 C 7.848387 3.620348 2.355913 4.946494 5.046133 30 C 6.926491 2.346925 3.614112 4.796913 4.628851 31 C 5.593850 1.355670 4.073099 3.684500 3.622595 32 H 7.992771 6.875036 6.525184 4.707905 3.122795 33 H 6.729561 3.346563 4.852735 4.245483 2.133539 34 H 4.077370 4.769265 5.746959 0.978828 3.236095 35 H 2.858916 2.265076 6.244355 3.361191 4.105575 36 H 2.451071 7.214322 10.600178 6.001777 6.792880 37 H 4.426912 8.677563 11.295257 6.500022 7.202550 38 H 6.776694 10.749523 12.580624 7.893536 8.701428 39 H 7.115675 9.692855 9.658476 5.725141 7.416404 40 H 4.911198 7.321484 7.915223 3.567393 5.592507 41 H 6.561698 4.514862 2.593015 2.248479 3.694297 42 H 8.887207 4.508560 2.599714 5.991350 6.008820 43 H 7.368380 2.559783 4.514116 5.766954 5.365677 44 H 4.108970 2.313022 6.127860 3.364892 2.072418 45 H 3.472616 3.844570 6.735674 2.717857 2.046436 46 H 4.221853 4.646651 5.538266 2.603948 5.144011 47 H 3.518542 4.379378 6.626886 3.933199 5.938421 48 H 4.646040 3.475292 4.927537 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389126 0.000000 9 N 9.080877 11.158361 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846231 0.000000 11 C 2.203408 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958883 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233659 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704373 6.833217 3.156386 10.327392 6.707127 16 C 4.710059 6.397469 1.304278 8.879969 5.967622 17 C 5.995464 8.000918 2.305009 7.760191 7.315934 18 C 5.206121 7.320018 1.376169 6.856137 6.510261 19 C 8.151363 10.288402 6.471241 1.163345 9.003644 20 C 5.573470 7.803256 2.454857 5.389480 6.795778 21 C 6.460426 8.717482 3.724409 4.831533 7.646230 22 C 7.173266 9.427677 4.867730 3.509034 8.248491 23 C 7.104925 9.308353 5.075075 2.592286 8.078860 24 C 6.306462 8.455342 4.238822 3.509326 7.274701 25 C 5.490350 7.664067 2.858258 4.832229 6.592919 26 C 3.957641 4.230537 4.394417 11.253340 4.541659 27 C 4.286510 4.257672 5.157167 11.402660 4.592829 28 C 5.350752 4.781419 6.512091 12.711652 5.403043 29 C 6.051405 5.254596 7.186047 13.809901 6.095259 30 C 5.823485 5.228215 6.663108 13.695454 6.055993 31 C 4.846496 4.735951 5.331370 12.482963 5.329606 32 H 2.100616 2.150657 6.333932 9.546152 1.081664 33 H 3.230938 2.150396 6.103615 12.181210 3.146720 34 H 3.242443 4.990801 1.872158 8.084276 4.356827 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859355 8.892601 3.348997 7.722078 8.169179 37 H 6.822568 9.040805 4.065994 5.637479 8.038252 38 H 7.993613 10.234018 5.828130 3.490046 9.040013 39 H 6.579109 8.604993 4.881074 3.490969 7.419555 40 H 5.108922 7.160921 2.511430 5.648299 6.178960 41 H 4.072649 4.328646 4.902458 10.587079 4.387736 42 H 6.988589 5.960186 8.262369 14.807794 6.902759 43 H 6.628586 5.918270 7.425753 14.614157 6.840131 44 H 3.262604 3.967650 4.052726 10.891574 4.125042 45 H 2.527133 4.201039 2.745382 9.134488 3.762447 46 H 5.590981 6.852752 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029064 6.810071 4.157570 11.271063 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413761 2.953141 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331638 4.226599 3.661970 4.345315 19 C 10.280021 8.883221 8.850714 8.889018 9.228093 20 C 7.320521 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323225 6.462143 6.129667 6.763791 22 C 9.165997 7.399234 7.522838 7.323899 7.872012 23 C 9.168626 7.597675 7.555123 7.514638 7.902951 24 C 8.297147 6.772468 6.532919 6.569593 6.831164 25 C 7.330953 5.582338 5.284276 5.209799 5.523561 26 C 3.187112 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558732 2.529371 3.631771 3.688146 28 C 4.185279 4.691552 3.804255 4.784201 4.697724 29 C 4.494315 5.048777 4.347008 5.135726 5.138225 30 C 4.200981 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625148 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526292 4.801459 5.821268 34 H 4.363944 2.663326 1.921355 2.472347 3.049195 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685925 5.840158 4.953271 5.697674 37 H 8.534425 6.468478 6.753688 6.299223 7.052523 38 H 9.997457 8.253912 8.482764 8.257869 8.857808 39 H 8.553761 7.242094 6.880418 7.045114 7.164645 40 H 6.797415 5.117047 4.578735 4.582205 4.736065 41 H 3.863145 3.802523 2.722930 3.875165 3.838190 42 H 5.318336 6.093921 5.431328 6.189490 6.109569 43 H 4.864531 5.049448 4.694522 5.099555 5.379722 44 H 2.728049 1.090511 2.193499 2.811297 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148572 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977048 8.524011 12.809457 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406492 7.713098 32 H 6.758209 7.926011 7.030307 8.799315 7.104435 33 H 5.676930 7.564189 7.156226 11.192510 8.008396 34 H 2.412848 4.131835 3.108616 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077649 4.648254 2.673095 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236388 9.647094 6.839885 42 H 7.644922 10.048567 9.603979 13.824593 10.567639 43 H 6.510054 8.765633 8.639022 13.542160 9.826066 44 H 3.359463 5.080247 4.953294 9.799773 6.063465 45 H 2.558972 3.872415 3.486078 8.044669 4.415515 46 H 2.756285 4.797810 4.168873 8.518045 5.050298 47 H 2.702954 4.532693 4.421026 9.433051 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849507 6.649630 27 C 8.627091 9.520718 9.268773 8.057577 6.989297 28 C 10.013389 10.905028 10.627665 9.395688 8.354498 29 C 10.780255 11.773029 11.622380 10.444193 9.319614 30 C 10.267463 11.363591 11.376932 10.291423 9.073730 31 C 8.911883 10.034656 10.110803 9.076649 7.824023 32 H 7.863998 8.295885 8.019387 7.269297 6.781707 33 H 9.012496 9.970224 10.029820 9.139169 8.090586 34 H 5.029989 5.920672 5.768064 4.661264 3.470920 35 H 6.797942 8.064091 8.383668 7.524510 6.151332 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305827 6.341269 42 H 11.858826 12.839141 12.658993 11.460997 10.359970 43 H 11.003270 12.152277 12.248431 11.207979 9.956719 44 H 7.009046 8.164354 8.485001 7.726750 6.498027 45 H 5.334283 6.431836 6.740008 6.042420 4.861749 46 H 6.414793 7.393733 7.255768 6.089322 4.861994 47 H 6.811159 7.960482 8.092410 7.110143 5.798322 48 H 7.818127 8.910502 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507796 5.412859 6.188468 6.973891 7.048311 33 H 3.029076 3.507936 3.875428 3.858526 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271823 8.290021 9.587001 10.019007 9.199506 37 H 8.272391 9.073487 10.446863 11.099644 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075393 8.097069 9.379263 10.520256 10.510312 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960107 4.030723 45 H 3.453170 4.465142 5.683977 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679650 6.002522 5.433623 48 H 2.665100 3.207608 3.966964 4.283596 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364421 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428308 4.984714 4.935542 0.000000 35 H 2.822147 7.099985 4.714203 3.478505 0.000000 36 H 7.829289 8.731037 8.488440 5.171716 5.219331 37 H 9.082434 8.324436 9.186747 5.558880 6.815407 38 H 10.966877 9.044757 10.806491 6.942937 8.936762 39 H 9.374388 7.322403 9.420316 4.961575 8.060691 40 H 7.073831 6.434515 7.515121 2.703132 5.604241 41 H 3.371245 5.058001 4.092953 3.176184 4.531397 42 H 3.392061 7.731100 4.620589 6.934213 6.071460 43 H 2.137768 7.852807 3.940823 6.552823 4.572769 44 H 2.797188 5.163289 2.684556 3.641788 2.565135 45 H 4.096346 4.613385 3.793157 2.552760 3.055518 46 H 4.260152 7.309917 6.158291 2.615798 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079702 7.765101 5.621460 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732156 9.991806 7.243499 5.377660 42 H 11.087139 12.184168 13.834926 11.494832 9.443024 43 H 9.714822 11.114493 13.068576 11.478646 9.188314 44 H 5.966175 7.011660 8.965331 8.253348 6.074634 45 H 4.771189 5.428203 7.243905 6.627310 4.575074 46 H 5.814044 6.860935 8.424833 6.308788 3.967863 47 H 5.432711 7.011888 8.900535 7.515444 5.117084 48 H 6.732089 8.111672 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956713 4.509637 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523857 6.455234 6.092840 4.758843 4.400454 47 H 4.916991 6.925781 6.014494 4.911585 4.844833 48 H 3.563051 5.188492 4.586299 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716289709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172230807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.66D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 367. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000228 -0.000003052 -0.000001872 2 9 -0.000000435 -0.000001622 -0.000000997 3 9 0.000002232 0.000002623 0.000001221 4 8 0.000000639 0.000000826 0.000000155 5 7 -0.000002217 0.000001141 0.000000765 6 7 -0.000001914 0.000001132 0.000001105 7 7 -0.000002953 0.000002222 0.000001713 8 7 0.000000290 -0.000000916 -0.000000630 9 7 0.000000060 0.000001972 0.000001166 10 6 -0.000002777 0.000002292 0.000002330 11 6 -0.000002411 0.000000888 0.000001169 12 6 -0.000001465 -0.000000484 0.000000006 13 6 0.000000258 -0.000000033 -0.000000198 14 6 0.000000727 -0.000001308 -0.000000920 15 6 0.000002308 -0.000001007 -0.000001021 16 6 0.000000350 -0.000001714 -0.000001142 17 6 -0.000000430 -0.000002498 -0.000001651 18 6 0.000000112 -0.000001411 -0.000000812 19 6 0.000000252 0.000001341 0.000000973 20 6 0.000000024 -0.000000682 -0.000000369 21 6 -0.000000732 -0.000001006 -0.000000716 22 6 -0.000000524 -0.000000466 -0.000000163 23 6 -0.000000084 0.000000739 0.000000484 24 6 0.000000751 0.000001096 0.000000502 25 6 0.000000724 0.000000379 0.000000117 26 6 0.000000505 0.000000218 0.000000091 27 6 0.000001269 0.000001250 0.000000540 28 6 0.000001245 0.000001613 0.000000949 29 6 0.000001188 0.000000881 0.000000273 30 6 0.000000536 -0.000000236 -0.000000222 31 6 0.000000021 -0.000000473 -0.000000272 32 1 -0.000002957 0.000003087 0.000002476 33 1 -0.000002244 0.000000693 0.000000915 34 1 0.000000642 0.000000309 0.000000355 35 1 0.000000316 -0.000001974 -0.000001340 36 1 -0.000000637 -0.000003167 -0.000001853 37 1 -0.000001300 -0.000001872 -0.000000973 38 1 -0.000001229 -0.000000689 -0.000000212 39 1 0.000001377 0.000001905 0.000000990 40 1 0.000001313 0.000000716 0.000000189 41 1 0.000001447 0.000001847 0.000000920 42 1 0.000001354 0.000001155 0.000000516 43 1 0.000000134 -0.000000803 -0.000000538 44 1 -0.000001849 -0.000001018 -0.000000385 45 1 -0.000001716 -0.000000551 -0.000000032 46 1 0.000002716 -0.000000433 -0.000000774 47 1 0.000002713 -0.000001961 -0.000001739 48 1 0.000002602 -0.000000954 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 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 0.000000058 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= -1.36D-12 DEPred=-2.29D-11 R= 5.95D-02 Trust test= 5.95D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.94709146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00001 0.00001 3.14062 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54003 D17 1.47928 -0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.496775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984135 6.706142 2 9 0 -2.014573 10.796672 2.824238 3 9 0 2.463418 9.476742 0.054009 4 8 0 1.049186 8.394199 4.507040 5 7 0 1.083133 11.159731 5.095707 6 7 0 2.108410 10.875181 5.925182 7 7 0 2.701493 12.489257 4.454479 8 7 0 -0.529409 7.361504 6.476529 9 7 0 3.815037 4.264631 11.912755 10 6 0 3.051151 11.699310 5.502493 11 6 0 1.454726 12.114445 4.224615 12 6 0 -0.144501 10.404036 5.144510 13 6 0 -0.084152 9.167634 4.204679 14 6 0 -1.387671 8.321920 4.372472 15 6 0 -1.376571 7.099658 3.447253 16 6 0 -1.519660 7.874141 5.799959 17 6 0 -2.201429 7.296653 8.061840 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736810 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089838 6.417468 10.052388 22 6 0 0.857303 5.853095 10.892014 23 6 0 2.034603 5.316314 10.349437 24 6 0 2.251947 5.351318 8.964666 25 6 0 1.295232 5.914998 8.134223 26 6 0 0.062677 9.644583 2.768714 27 6 0 1.203456 9.323689 2.033176 28 6 0 1.350296 9.800759 0.738577 29 6 0 0.393821 10.599938 0.128342 30 6 0 -0.749689 10.926430 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024243 11.735322 5.973439 33 1 0 0.793840 12.501172 3.462050 34 1 0 0.850299 7.942212 5.352177 35 1 0 -2.242558 8.956602 4.125284 36 1 0 -2.739556 7.104314 8.979504 37 1 0 -0.985688 6.852014 10.484584 38 1 0 0.697520 5.832679 11.965099 39 1 0 3.163962 4.934986 8.549188 40 1 0 1.454672 5.937258 7.061541 41 1 0 1.972487 8.706369 2.480785 42 1 0 0.542985 10.955985 -0.885294 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974826 11.057145 4.873914 45 1 0 -0.276663 10.078842 6.177621 46 1 0 -0.498250 6.482898 3.650943 47 1 0 -2.273617 6.494573 3.601253 48 1 0 -1.346436 7.412661 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414144 3.858389 5.491480 2.827693 0.000000 6 N 5.917575 5.159555 6.045852 3.047680 1.349144 7 N 7.604049 5.269138 5.338170 4.416150 2.190411 8 N 2.553796 5.229276 7.394593 2.727143 4.351264 9 N 9.344871 12.619551 13.023933 8.918962 10.073622 10 C 7.198123 5.800807 5.913646 3.990306 2.080797 11 C 6.559095 3.966563 5.036754 3.752927 1.344753 12 C 4.052489 3.005827 5.794334 2.422952 1.442408 13 C 4.016689 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744797 3.803040 5.648907 2.946741 5.025111 16 C 1.735309 4.200124 7.172808 2.922511 4.250365 17 C 1.714951 6.302184 9.520448 4.940415 5.874493 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184144 11.505256 12.134857 7.886119 9.076863 20 C 3.979980 7.583738 9.424504 4.683722 5.987633 21 C 4.700483 8.667652 10.763171 5.996309 6.959426 22 C 6.075093 9.888157 11.540050 6.874730 7.861842 23 C 6.759627 10.151787 11.112555 6.676678 7.915334 24 C 6.290318 9.249862 9.821591 5.529574 7.076202 25 C 4.973019 7.936088 8.907330 4.400390 6.065047 26 C 5.254781 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848389 3.620348 2.355913 4.946492 5.046111 30 C 6.926491 2.346925 3.614112 4.796912 4.628831 31 C 5.593848 1.355670 4.073099 3.684499 3.622580 32 H 7.992791 6.875015 6.525106 4.707908 3.122795 33 H 6.729537 3.346536 4.852773 4.245519 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236112 35 H 2.858916 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214320 10.600179 6.001775 6.792881 37 H 4.426914 8.677548 11.295238 6.500006 7.202530 38 H 6.776696 10.749512 12.580605 7.893522 8.701421 39 H 7.115673 9.692866 9.658487 5.725155 7.416458 40 H 4.911194 7.321497 7.915240 3.567416 5.592564 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887209 4.508559 2.599714 5.991348 6.008797 43 H 7.368379 2.559783 4.514116 5.766953 5.365656 44 H 4.108950 2.313026 6.127860 3.364893 2.072417 45 H 3.472617 3.844579 6.735666 2.717855 2.046437 46 H 4.221858 4.646647 5.538277 2.603945 5.144014 47 H 3.518552 4.379374 6.626897 3.933198 5.938422 48 H 4.646045 3.475287 4.927549 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428093 6.389153 0.000000 9 N 9.080913 11.158420 7.616915 0.000000 10 C 1.321595 1.358164 5.708390 9.846290 0.000000 11 C 2.203407 1.322025 5.621242 11.238245 2.086595 12 C 2.430439 3.594992 3.343566 9.958884 3.466709 13 C 3.268513 4.342281 2.936266 9.932651 4.233654 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704367 6.833220 3.156383 10.327385 6.707125 16 C 4.710076 6.397479 1.304278 8.879968 5.967638 17 C 5.995488 8.000927 2.305009 7.760191 7.315957 18 C 5.206149 7.320041 1.376169 6.856137 6.510293 19 C 8.151399 10.288457 6.471240 1.163345 9.003702 20 C 5.573504 7.803291 2.454856 5.389480 6.795821 21 C 6.460444 8.717496 3.724406 4.831534 7.646254 22 C 7.173287 9.427701 4.867728 3.509034 8.248523 23 C 7.104962 9.308404 5.075074 2.592286 8.078915 24 C 6.306515 8.455415 4.238823 3.509326 7.274776 25 C 5.490404 7.664135 2.858259 4.832229 6.592989 26 C 3.957611 4.230524 4.394418 11.253336 4.541632 27 C 4.286465 4.257658 5.157168 11.402654 4.592789 28 C 5.350699 4.781389 6.512092 12.711645 5.402989 29 C 6.051357 5.254554 7.186048 13.809896 6.095204 30 C 5.823448 5.228174 6.663108 13.695450 6.055947 31 C 4.846469 4.735922 5.331370 12.482960 5.329573 32 H 2.100616 2.150656 6.333967 9.546228 1.081664 33 H 3.230938 2.150395 6.103627 12.181242 3.146720 34 H 3.242450 4.990831 1.872160 8.084272 4.356848 35 H 5.084437 6.085365 3.317765 10.924914 6.119027 36 H 6.859380 8.892608 3.348997 7.722076 8.169203 37 H 6.822570 9.040795 4.065990 5.637480 8.038257 38 H 7.993624 10.234028 5.828127 3.490047 9.040033 39 H 6.579173 8.605088 4.881075 3.490968 7.419647 40 H 5.108990 7.161008 2.511432 5.648299 6.179047 41 H 4.072603 4.328645 4.902460 10.587071 4.387702 42 H 6.988538 5.960139 8.262370 14.807788 6.902698 43 H 6.628553 5.918223 7.425753 14.614154 6.840086 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527144 4.201040 2.745388 9.134485 3.762454 46 H 5.590974 6.852764 2.959198 9.580328 6.575517 47 H 6.617592 7.836833 3.472900 10.541603 7.684864 48 H 6.029048 6.810066 4.157567 11.271055 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732610 4.781330 3.914692 4.691866 18 C 6.619177 4.331635 4.226597 3.661970 4.345315 19 C 10.280057 8.883222 8.850712 8.889015 9.228087 20 C 7.320541 5.299246 5.225585 4.916118 5.463734 21 C 8.294827 6.323209 6.462132 6.129663 6.763791 22 C 9.166004 7.399221 7.522829 7.323895 7.872012 23 C 9.168658 7.597675 7.555120 7.514635 7.902946 24 C 8.297200 6.772482 6.532925 6.569593 6.831155 25 C 7.331003 5.582353 5.284284 5.209800 5.523552 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688153 28 C 4.185273 4.691546 3.804255 4.784205 4.697731 29 C 4.494297 5.048773 4.347008 5.135729 5.138231 30 C 4.200956 4.366715 3.844401 4.425721 4.666323 31 C 3.552298 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552469 33 H 1.080664 2.847655 3.526308 4.801459 5.821276 34 H 4.363973 2.663330 1.921356 2.472349 3.049194 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080989 5.685917 5.840155 4.953272 5.697679 37 H 8.534402 6.468450 6.753670 6.299217 7.052527 38 H 9.997451 8.253892 8.482750 8.257865 8.857809 39 H 8.553833 7.242117 6.880430 7.045115 7.164634 40 H 6.797485 5.117076 4.578752 4.582207 4.736051 41 H 3.863160 3.802518 2.722929 3.875170 3.838198 42 H 5.318315 6.093917 5.431328 6.189493 6.109576 43 H 4.864500 5.049447 4.694522 5.099555 5.379723 44 H 2.728039 1.090511 2.193497 2.811288 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188107 46 H 5.988117 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466764 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693167 29 C 6.577128 8.977048 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758230 7.926045 7.030348 8.799389 7.104489 33 H 5.676928 7.564174 7.156228 11.192539 8.008408 34 H 2.412851 4.131835 3.108616 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826065 44 H 3.359452 5.080229 4.953282 9.799769 6.063456 45 H 2.558979 3.872412 3.486078 8.044666 4.415513 46 H 2.756285 4.797814 4.168873 8.518038 5.050296 47 H 2.702955 4.532700 4.421028 9.433046 5.596884 48 H 3.435156 5.726858 5.396925 10.189356 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968026 8.999712 8.949289 7.849513 6.649637 27 C 8.627079 9.520707 9.268768 8.057582 6.989304 28 C 10.013377 10.905016 10.627660 9.395693 8.354504 29 C 10.780245 11.773019 11.622376 10.444198 9.319620 30 C 10.267453 11.363582 11.376930 10.291427 9.073736 31 C 8.911873 10.034647 10.110801 9.076654 7.824029 32 H 7.864036 8.295932 8.019457 7.269386 6.781788 33 H 9.012486 9.970222 10.029845 9.139216 8.090629 34 H 5.029979 5.920663 5.768061 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951736 8.568081 7.305832 6.341276 42 H 11.858815 12.839130 12.658989 11.461001 10.359976 43 H 11.003260 12.152269 12.248428 11.207984 9.956725 44 H 7.009023 8.164335 8.484996 7.726758 6.498034 45 H 5.334265 6.431821 6.740005 6.042431 4.861763 46 H 6.414794 7.393732 7.255762 6.089311 4.861983 47 H 6.811166 7.960486 8.092406 7.110131 5.798310 48 H 7.818126 8.910500 8.888984 7.764516 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507764 5.412808 6.188400 6.973824 7.048257 33 H 3.029095 3.507972 3.875458 3.858537 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101934 36 H 7.271821 8.290021 9.587000 10.019007 9.199506 37 H 8.272373 9.073468 10.446845 11.099627 10.461877 38 H 9.975326 10.539744 11.925039 12.764317 12.310584 39 H 8.075404 8.097081 9.379274 10.520267 10.510322 40 H 5.840400 6.067577 7.410628 8.422306 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330048 3.685521 4.786147 5.491314 5.257804 47 H 4.009233 4.748979 5.679659 6.002529 5.433625 48 H 2.665101 3.207615 3.966973 4.283604 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364385 0.000000 33 H 2.966279 4.162824 0.000000 34 H 4.428310 4.984734 4.935573 0.000000 35 H 2.822147 7.099982 4.714188 3.478508 0.000000 36 H 7.829286 8.731073 8.488419 5.171715 5.219332 37 H 9.082417 8.324454 9.186713 5.558865 6.815402 38 H 10.966863 9.044792 10.806476 6.942925 8.936758 39 H 9.374399 7.322509 9.420384 4.961585 8.060693 40 H 7.073844 6.434610 7.515185 2.703153 5.604244 41 H 3.371245 5.057953 4.092997 3.176182 4.531401 42 H 3.392061 7.731024 4.620598 6.934213 6.071464 43 H 2.137768 7.852755 3.940802 6.552824 4.572770 44 H 2.797191 5.163291 2.684540 3.641789 2.565126 45 H 4.096349 4.613395 3.793150 2.552761 3.055528 46 H 4.260152 7.309917 6.158311 2.615794 3.063792 47 H 4.433395 8.529698 6.745954 3.862673 2.517371 48 H 3.079701 7.765084 5.621470 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732137 9.991788 7.243512 5.377679 42 H 11.087140 12.184151 13.834910 11.494843 9.443039 43 H 9.714821 11.114477 13.068563 11.478657 9.188327 44 H 5.966155 7.011623 8.965305 8.253366 6.074654 45 H 4.771184 5.428173 7.243882 6.627329 4.575102 46 H 5.814049 6.860939 8.424834 6.308774 3.967846 47 H 5.432721 7.011901 8.900543 7.515426 5.117062 48 H 6.732094 8.111674 9.907495 8.018151 5.634687 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523866 6.455240 6.092840 4.758836 4.400456 47 H 4.916999 6.925788 6.014494 4.911576 4.844840 48 H 3.563060 5.188500 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718102944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174043503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000019 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 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2580 479. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000002986 -0.000001893 2 9 -0.000000546 -0.000001555 -0.000000856 3 9 0.000002029 0.000002651 0.000001354 4 8 0.000000610 0.000000687 0.000000539 5 7 -0.000001912 0.000000249 0.000000837 6 7 -0.000002522 0.000001755 0.000001474 7 7 -0.000002626 0.000002111 0.000001980 8 7 0.000000533 -0.000000851 -0.000000659 9 7 0.000000162 0.000001946 0.000001262 10 6 -0.000002680 0.000002271 0.000001712 11 6 -0.000002379 0.000001360 0.000001252 12 6 -0.000001375 -0.000000264 0.000000042 13 6 0.000000043 -0.000000249 -0.000000072 14 6 0.000000776 -0.000001282 -0.000000996 15 6 0.000002288 -0.000001237 -0.000001238 16 6 0.000000402 -0.000001570 -0.000001073 17 6 -0.000000332 -0.000002595 -0.000001477 18 6 -0.000000053 -0.000001381 -0.000000976 19 6 0.000000001 0.000001411 0.000000795 20 6 0.000000021 -0.000000687 -0.000000481 21 6 -0.000000681 -0.000001113 -0.000000434 22 6 -0.000000788 -0.000000346 -0.000000104 23 6 0.000000198 0.000000647 0.000000379 24 6 0.000000831 0.000001081 0.000000575 25 6 0.000000805 0.000000417 0.000000111 26 6 0.000000494 0.000000157 -0.000000029 27 6 0.000001102 0.000001279 0.000000631 28 6 0.000001647 0.000001566 0.000000601 29 6 0.000001066 0.000000874 0.000000407 30 6 0.000000391 -0.000000184 -0.000000208 31 6 0.000000264 -0.000000581 -0.000000436 32 1 -0.000003045 0.000003028 0.000002487 33 1 -0.000002340 0.000000713 0.000000796 34 1 0.000000488 0.000000564 0.000000060 35 1 0.000000383 -0.000001983 -0.000001319 36 1 -0.000000742 -0.000003139 -0.000001906 37 1 -0.000001297 -0.000001918 -0.000000974 38 1 -0.000001244 -0.000000707 -0.000000220 39 1 0.000001374 0.000001939 0.000000967 40 1 0.000001339 0.000000698 0.000000221 41 1 0.000001464 0.000001851 0.000000907 42 1 0.000001381 0.000001158 0.000000466 43 1 0.000000178 -0.000000804 -0.000000543 44 1 -0.000001824 -0.000001020 -0.000000268 45 1 -0.000001701 -0.000000684 -0.000000144 46 1 0.000002703 -0.000000423 -0.000000760 47 1 0.000002735 -0.000001898 -0.000001713 48 1 0.000002592 -0.000000954 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000050 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= -4.55D-13 DEPred=-1.50D-11 R= 3.04D-02 Trust test= 3.04D-02 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.32074513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 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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 0.000024 0.000004 NO Predicted change in Energy=-1.386441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476726 0.053991 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925219 7 7 0 2.701530 12.489221 4.454503 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051156 11.699287 5.502536 11 6 0 1.454763 12.114421 4.224618 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417448 10.052384 22 6 0 0.857294 5.853078 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251967 5.351356 8.964669 25 6 0 1.295250 5.915032 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800750 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024238 11.735295 5.973503 33 1 0 0.793898 12.501142 3.462031 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104304 8.979497 37 1 0 -0.985711 6.851970 10.484577 38 1 0 0.697501 5.832643 11.965093 39 1 0 3.163992 4.935047 8.549193 40 1 0 1.454700 5.937310 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542965 10.955975 -0.885306 43 1 0 -1.530239 11.547966 0.425598 44 1 0 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6.302188 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134863 7.886121 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959428 22 C 6.075093 9.888163 11.540062 6.874739 7.861839 23 C 6.759628 10.151787 11.112560 6.676679 7.915312 24 C 6.290320 9.249855 9.821586 5.529567 7.076163 25 C 4.973021 7.936081 8.907323 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033659 4.571973 29 C 7.848387 3.620348 2.355913 4.946493 5.046132 30 C 6.926491 2.346925 3.614112 4.796913 4.628851 31 C 5.593851 1.355670 4.073099 3.684500 3.622595 32 H 7.992772 6.875036 6.525181 4.707905 3.122795 33 H 6.729561 3.346563 4.852736 4.245485 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236095 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600178 6.001777 6.792880 37 H 4.426912 8.677563 11.295256 6.500022 7.202550 38 H 6.776694 10.749523 12.580623 7.893535 8.701428 39 H 7.115675 9.692855 9.658475 5.725140 7.416404 40 H 4.911198 7.321484 7.915222 3.567393 5.592508 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887207 4.508560 2.599714 5.991350 6.008820 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108971 2.313022 6.127859 3.364892 2.072418 45 H 3.472616 3.844570 6.735674 2.717857 2.046436 46 H 4.221853 4.646650 5.538266 2.603948 5.144011 47 H 3.518542 4.379378 6.626886 3.933199 5.938421 48 H 4.646040 3.475292 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080877 11.158361 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846231 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704373 6.833217 3.156387 10.327392 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995465 8.000918 2.305009 7.760191 7.315935 18 C 5.206122 7.320019 1.376169 6.856137 6.510262 19 C 8.151362 10.288402 6.471241 1.163345 9.003644 20 C 5.573471 7.803257 2.454857 5.389480 6.795779 21 C 6.460427 8.717482 3.724408 4.831533 7.646230 22 C 7.173266 9.427678 4.867730 3.509034 8.248492 23 C 7.104925 9.308354 5.075075 2.592286 8.078861 24 C 6.306462 8.455343 4.238822 3.509326 7.274702 25 C 5.490350 7.664068 2.858258 4.832229 6.592920 26 C 3.957639 4.230537 4.394417 11.253339 4.541658 27 C 4.286508 4.257671 5.157167 11.402659 4.592827 28 C 5.350750 4.781417 6.512091 12.711651 5.403040 29 C 6.051403 5.254594 7.186047 13.809900 6.095257 30 C 5.823484 5.228214 6.663107 13.695453 6.055991 31 C 4.846495 4.735950 5.331370 12.482962 5.329605 32 H 2.100616 2.150656 6.333932 9.546152 1.081663 33 H 3.230938 2.150396 6.103615 12.181210 3.146720 34 H 3.242442 4.990801 1.872158 8.084276 4.356827 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859356 8.892602 3.348997 7.722078 8.169180 37 H 6.822569 9.040805 4.065994 5.637479 8.038253 38 H 7.993613 10.234019 5.828129 3.490046 9.040013 39 H 6.579109 8.604994 4.881073 3.490969 7.419555 40 H 5.108923 7.160922 2.511430 5.648299 6.178961 41 H 4.072647 4.328645 4.902458 10.587078 4.387734 42 H 6.988587 5.960184 8.262369 14.807793 6.902757 43 H 6.628585 5.918268 7.425753 14.614156 6.840129 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852752 2.959202 9.580336 6.575515 47 H 6.617593 7.836830 3.472903 10.541610 7.684863 48 H 6.029063 6.810070 4.157570 11.271063 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331639 4.226599 3.661971 4.345315 19 C 10.280021 8.883221 8.850714 8.889018 9.228093 20 C 7.320521 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323225 6.462143 6.129666 6.763791 22 C 9.165997 7.399234 7.522838 7.323899 7.872013 23 C 9.168626 7.597675 7.555122 7.514637 7.902951 24 C 8.297147 6.772468 6.532918 6.569593 6.831164 25 C 7.330954 5.582338 5.284276 5.209799 5.523561 26 C 3.187112 2.502820 1.520209 2.534754 3.001414 27 C 3.557223 3.558732 2.529371 3.631771 3.688146 28 C 4.185278 4.691551 3.804255 4.784201 4.697724 29 C 4.494315 5.048777 4.347008 5.135726 5.138225 30 C 4.200980 4.366716 3.844401 4.425720 4.666320 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552472 33 H 1.080664 2.847656 3.526293 4.801459 5.821268 34 H 4.363945 2.663327 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685925 5.840158 4.953271 5.697674 37 H 8.534424 6.468478 6.753688 6.299222 7.052523 38 H 9.997456 8.253911 8.482763 8.257869 8.857808 39 H 8.553761 7.242094 6.880417 7.045114 7.164645 40 H 6.797415 5.117047 4.578734 4.582205 4.736065 41 H 3.863145 3.802523 2.722930 3.875166 3.838191 42 H 5.318335 6.093921 5.431328 6.189490 6.109569 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406492 7.713098 32 H 6.758209 7.926012 7.030308 8.799315 7.104436 33 H 5.676931 7.564189 7.156226 11.192510 8.008397 34 H 2.412848 4.131835 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359463 5.080248 4.953295 9.799773 6.063465 45 H 2.558972 3.872415 3.486079 8.044669 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849507 6.649630 27 C 8.627091 9.520718 9.268772 8.057577 6.989297 28 C 10.013388 10.905027 10.627664 9.395688 8.354497 29 C 10.780255 11.773029 11.622379 10.444192 9.319614 30 C 10.267462 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.863999 8.295886 8.019387 7.269298 6.781707 33 H 9.012496 9.970223 10.029820 9.139170 8.090586 34 H 5.029988 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305826 6.341268 42 H 11.858825 12.839140 12.658992 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956719 44 H 7.009046 8.164354 8.485001 7.726750 6.498027 45 H 5.334283 6.431836 6.740008 6.042421 4.861749 46 H 6.414794 7.393734 7.255768 6.089322 4.861994 47 H 6.811160 7.960482 8.092410 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412856 6.188465 6.973888 7.048309 33 H 3.029077 3.507937 3.875429 3.858526 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272390 9.073486 10.446863 11.099644 10.461894 38 H 9.975340 10.539760 11.925055 12.764332 12.310598 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207608 3.966964 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364420 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984714 4.935543 0.000000 35 H 2.822147 7.099984 4.714203 3.478505 0.000000 36 H 7.829289 8.731039 8.488440 5.171716 5.219331 37 H 9.082434 8.324437 9.186747 5.558879 6.815407 38 H 10.966876 9.044757 10.806490 6.942937 8.936761 39 H 9.374388 7.322403 9.420317 4.961574 8.060691 40 H 7.073830 6.434516 7.515122 2.703132 5.604241 41 H 3.371245 5.057998 4.092954 3.176184 4.531398 42 H 3.392061 7.731097 4.620589 6.934213 6.071461 43 H 2.137768 7.852805 3.940822 6.552823 4.572770 44 H 2.797187 5.163289 2.684555 3.641789 2.565134 45 H 4.096346 4.613386 3.793157 2.552760 3.055517 46 H 4.260152 7.309917 6.158292 2.615798 3.063792 47 H 4.433395 8.529696 6.745952 3.862674 2.517371 48 H 3.079702 7.765100 5.621461 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732155 9.991805 7.243499 5.377660 42 H 11.087140 12.184168 13.834925 11.494831 9.443024 43 H 9.714822 11.114493 13.068576 11.478646 9.188314 44 H 5.966175 7.011660 8.965331 8.253348 6.074634 45 H 4.771189 5.428203 7.243905 6.627310 4.575075 46 H 5.814044 6.860935 8.424834 6.308788 3.967863 47 H 5.432711 7.011888 8.900535 7.515444 5.117084 48 H 6.732089 8.111673 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539717 7.164218 6.067573 1.773178 0.000000 46 H 3.523857 6.455234 6.092839 4.758842 4.400454 47 H 4.916991 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716461921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172402995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -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 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000003047 -0.000001882 2 9 -0.000000456 -0.000001618 -0.000000984 3 9 0.000002202 0.000002628 0.000001241 4 8 0.000000624 0.000000825 0.000000188 5 7 -0.000002146 0.000001116 0.000000814 6 7 -0.000001978 0.000001128 0.000001141 7 7 -0.000002992 0.000002237 0.000001807 8 7 0.000000326 -0.000000925 -0.000000627 9 7 0.000000073 0.000001969 0.000001181 10 6 -0.000002765 0.000002290 0.000002230 11 6 -0.000002395 0.000000904 0.000001059 12 6 -0.000001464 -0.000000440 0.000000033 13 6 0.000000248 -0.000000066 -0.000000180 14 6 0.000000728 -0.000001315 -0.000000927 15 6 0.000002309 -0.000001037 -0.000001050 16 6 0.000000352 -0.000001677 -0.000001121 17 6 -0.000000415 -0.000002506 -0.000001636 18 6 0.000000101 -0.000001399 -0.000000848 19 6 0.000000224 0.000001348 0.000000951 20 6 0.000000030 -0.000000685 -0.000000384 21 6 -0.000000722 -0.000001020 -0.000000680 22 6 -0.000000555 -0.000000451 -0.000000150 23 6 -0.000000060 0.000000734 0.000000466 24 6 0.000000761 0.000001094 0.000000506 25 6 0.000000735 0.000000380 0.000000117 26 6 0.000000508 0.000000219 0.000000082 27 6 0.000001241 0.000001254 0.000000557 28 6 0.000001305 0.000001607 0.000000897 29 6 0.000001168 0.000000879 0.000000295 30 6 0.000000518 -0.000000232 -0.000000220 31 6 0.000000066 -0.000000484 -0.000000292 32 1 -0.000002955 0.000003076 0.000002494 33 1 -0.000002251 0.000000686 0.000000913 34 1 0.000000617 0.000000341 0.000000318 35 1 0.000000325 -0.000001977 -0.000001336 36 1 -0.000000654 -0.000003167 -0.000001851 37 1 -0.000001305 -0.000001874 -0.000000972 38 1 -0.000001229 -0.000000690 -0.000000215 39 1 0.000001374 0.000001908 0.000000988 40 1 0.000001314 0.000000713 0.000000195 41 1 0.000001450 0.000001846 0.000000921 42 1 0.000001358 0.000001155 0.000000508 43 1 0.000000139 -0.000000803 -0.000000539 44 1 -0.000001838 -0.000001022 -0.000000367 45 1 -0.000001715 -0.000000565 -0.000000042 46 1 0.000002713 -0.000000431 -0.000000772 47 1 0.000002716 -0.000001952 -0.000001736 48 1 0.000002601 -0.000000953 -0.000001088 ------------------------------------------------------------------- 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 0.000000196 RMS 0.000000048 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 4.09D-12 DEPred=-1.39D-11 R=-2.95D-01 Trust test=-2.95D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.83929445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.129686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706142 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476740 0.054008 4 8 0 1.049185 8.394200 4.507040 5 7 0 1.083134 11.159731 5.095708 6 7 0 2.108409 10.875180 5.925185 7 7 0 2.701497 12.489253 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815038 4.264634 11.912755 10 6 0 3.051152 11.699307 5.502497 11 6 0 1.454730 12.114442 4.224615 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387671 8.321921 4.372472 15 6 0 -1.376572 7.099658 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296651 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736812 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089839 6.417465 10.052388 22 6 0 0.857301 5.853092 10.892013 23 6 0 2.034604 5.316316 10.349437 24 6 0 2.251950 5.351324 8.964667 25 6 0 1.295235 5.915003 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033175 28 6 0 1.350295 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024243 11.735319 5.973445 33 1 0 0.793846 12.501169 3.462047 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956603 4.125285 36 1 0 -2.739557 7.104312 8.979503 37 1 0 -0.985692 6.852007 10.484583 38 1 0 0.697517 5.832674 11.965098 39 1 0 3.163966 4.934994 8.549189 40 1 0 1.454676 5.937265 7.061542 41 1 0 1.972485 8.706368 2.480784 42 1 0 0.542983 10.955984 -0.885295 43 1 0 -1.530229 11.547963 0.425601 44 1 0 -0.974825 11.057147 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498251 6.482899 3.650943 47 1 0 -2.273618 6.494574 3.601254 48 1 0 -1.346437 7.412662 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414145 3.858390 5.491482 2.827692 0.000000 6 N 5.917574 5.159556 6.045857 3.047681 1.349144 7 N 7.604050 5.269140 5.338173 4.416148 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619551 13.023933 8.918962 10.073619 10 C 7.198123 5.800809 5.913651 3.990306 2.080796 11 C 6.559097 3.966565 5.036753 3.752924 1.344753 12 C 4.052491 3.005827 5.794335 2.422952 1.442408 13 C 4.016689 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250365 17 C 1.714951 6.302185 9.520448 4.940415 5.874493 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184144 11.505256 12.134857 7.886119 9.076860 20 C 3.979980 7.583739 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763172 5.996311 6.959427 22 C 6.075093 9.888158 11.540052 6.874732 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915331 24 C 6.290318 9.249861 9.821589 5.529573 7.076197 25 C 4.973019 7.936087 8.907328 4.400388 6.065041 26 C 5.254781 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926491 2.346925 3.614112 4.796912 4.628833 31 C 5.593849 1.355670 4.073099 3.684499 3.622581 32 H 7.992790 6.875017 6.525113 4.707907 3.122795 33 H 6.729540 3.346539 4.852769 4.245515 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236110 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214320 10.600179 6.001775 6.792882 37 H 4.426914 8.677550 11.295241 6.500008 7.202534 38 H 6.776696 10.749514 12.580608 7.893524 8.701423 39 H 7.115673 9.692864 9.658485 5.725152 7.416450 40 H 4.911194 7.321495 7.915237 3.567412 5.592557 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887209 4.508559 2.599714 5.991348 6.008799 43 H 7.368380 2.559783 4.514116 5.766953 5.365658 44 H 4.108953 2.313026 6.127860 3.364893 2.072417 45 H 3.472618 3.844579 6.735666 2.717856 2.046437 46 H 4.221857 4.646647 5.538275 2.603945 5.144014 47 H 3.518550 4.379374 6.626896 3.933198 5.938422 48 H 4.646044 3.475287 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080909 11.158413 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846284 0.000000 11 C 2.203408 1.322025 5.621240 11.238241 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327386 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995487 8.000927 2.305009 7.760191 7.315956 18 C 5.206147 7.320039 1.376169 6.856137 6.510290 19 C 8.151395 10.288451 6.471240 1.163345 9.003696 20 C 5.573501 7.803288 2.454856 5.389480 6.795817 21 C 6.460443 8.717496 3.724406 4.831534 7.646253 22 C 7.173286 9.427699 4.867728 3.509034 8.248521 23 C 7.104958 9.308399 5.075074 2.592286 8.078910 24 C 6.306508 8.455407 4.238822 3.509326 7.274767 25 C 5.490397 7.664127 2.858258 4.832229 6.592981 26 C 3.957614 4.230525 4.394417 11.253336 4.541635 27 C 4.286469 4.257659 5.157168 11.402654 4.592792 28 C 5.350704 4.781392 6.512092 12.711645 5.402994 29 C 6.051361 5.254558 7.186048 13.809896 6.095209 30 C 5.823452 5.228178 6.663108 13.695451 6.055951 31 C 4.846471 4.735925 5.331370 12.482960 5.329576 32 H 2.100616 2.150656 6.333963 9.546220 1.081664 33 H 3.230938 2.150395 6.103626 12.181239 3.146720 34 H 3.242449 4.990828 1.872160 8.084273 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859379 8.892608 3.348997 7.722076 8.169201 37 H 6.822572 9.040798 4.065991 5.637480 8.038259 38 H 7.993625 10.234029 5.828127 3.490047 9.040033 39 H 6.579165 8.605076 4.881075 3.490968 7.419635 40 H 5.108980 7.160997 2.511432 5.648299 6.179036 41 H 4.072606 4.328644 4.902460 10.587072 4.387705 42 H 6.988542 5.960144 8.262370 14.807789 6.902704 43 H 6.628556 5.918227 7.425753 14.614154 6.840090 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852763 2.959198 9.580329 6.575517 47 H 6.617592 7.836832 3.472901 10.541604 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732611 4.781331 3.914692 4.691865 18 C 6.619176 4.331636 4.226597 3.661970 4.345315 19 C 10.280053 8.883222 8.850712 8.889016 9.228088 20 C 7.320539 5.299246 5.225586 4.916118 5.463734 21 C 8.294829 6.323212 6.462133 6.129663 6.763791 22 C 9.166004 7.399223 7.522830 7.323895 7.872012 23 C 9.168655 7.597675 7.555120 7.514636 7.902947 24 C 8.297194 6.772480 6.532923 6.569593 6.831156 25 C 7.330997 5.582351 5.284282 5.209800 5.523554 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558727 2.529371 3.631774 3.688152 28 C 4.185273 4.691546 3.804255 4.784205 4.697730 29 C 4.494298 5.048773 4.347008 5.135729 5.138231 30 C 4.200958 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821275 34 H 4.363970 2.663330 1.921356 2.472349 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080990 5.685919 5.840155 4.953272 5.697678 37 H 8.534406 6.468454 6.753673 6.299217 7.052526 38 H 9.997453 8.253894 8.482752 8.257865 8.857809 39 H 8.553824 7.242114 6.880428 7.045115 7.164635 40 H 6.797475 5.117071 4.578749 4.582207 4.736053 41 H 3.863158 3.802518 2.722929 3.875169 3.838198 42 H 5.318316 6.093917 5.431328 6.189493 6.109575 43 H 4.864503 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758228 7.926043 7.030345 8.799381 7.104484 33 H 5.676929 7.564176 7.156228 11.192536 8.008407 34 H 2.412851 4.131836 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359453 5.080232 4.953284 9.799769 6.063457 45 H 2.558979 3.872414 3.486078 8.044666 4.415514 46 H 2.756285 4.797814 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421027 9.433047 5.596885 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949289 7.849511 6.649636 27 C 8.627081 9.520708 9.268768 8.057581 6.989303 28 C 10.013378 10.905017 10.627660 9.395691 8.354503 29 C 10.780246 11.773020 11.622376 10.444197 9.319619 30 C 10.267454 11.363583 11.376930 10.291426 9.073735 31 C 8.911874 10.034648 10.110801 9.076653 7.824028 32 H 7.864033 8.295929 8.019450 7.269376 6.781779 33 H 9.012488 9.970223 10.029842 9.139211 8.090624 34 H 5.029980 5.920664 5.768061 4.661268 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568081 7.305830 6.341274 42 H 11.858816 12.839131 12.658989 11.461000 10.359975 43 H 11.003262 12.152270 12.248428 11.207982 9.956724 44 H 7.009026 8.164337 8.484997 7.726756 6.498033 45 H 5.334267 6.431823 6.740006 6.042429 4.861761 46 H 6.414794 7.393732 7.255763 6.089312 4.861985 47 H 6.811165 7.960486 8.092407 7.110132 5.798312 48 H 7.818126 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412812 6.188406 6.973830 7.048262 33 H 3.029093 3.507967 3.875454 3.858536 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272375 9.073471 10.446847 11.099629 10.461879 38 H 9.975328 10.539747 11.925041 12.764319 12.310586 39 H 8.075402 8.097079 9.379272 10.520265 10.510320 40 H 5.840397 6.067574 7.410625 8.422303 8.265249 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685521 4.786146 5.491313 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665101 3.207614 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364388 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428309 4.984732 4.935570 0.000000 35 H 2.822147 7.099983 4.714189 3.478507 0.000000 36 H 7.829287 8.731071 8.488422 5.171715 5.219332 37 H 9.082419 8.324455 9.186718 5.558867 6.815402 38 H 10.966865 9.044791 10.806478 6.942927 8.936758 39 H 9.374398 7.322496 9.420375 4.961583 8.060693 40 H 7.073842 6.434598 7.515177 2.703149 5.604243 41 H 3.371245 5.057958 4.092992 3.176182 4.531401 42 H 3.392061 7.731031 4.620597 6.934213 6.071464 43 H 2.137768 7.852760 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055527 46 H 4.260151 7.309917 6.158309 2.615794 3.063792 47 H 4.433395 8.529698 6.745953 3.862673 2.517371 48 H 3.079701 7.765086 5.621468 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991790 7.243509 5.377676 42 H 11.087140 12.184153 13.834912 11.494840 9.443036 43 H 9.714821 11.114479 13.068565 11.478655 9.188324 44 H 5.966158 7.011629 8.965308 8.253363 6.074651 45 H 4.771186 5.428178 7.243885 6.627326 4.575098 46 H 5.814048 6.860938 8.424834 6.308776 3.967849 47 H 5.432720 7.011899 8.900542 7.515429 5.117065 48 H 6.732093 8.111674 9.907495 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455239 6.092839 4.758836 4.400456 47 H 4.916998 6.925787 6.014494 4.911577 4.844839 48 H 3.563059 5.188499 4.586299 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718031134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173971727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 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 3.89D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1104 584. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000002989 -0.000001890 2 9 -0.000000538 -0.000001557 -0.000000860 3 9 0.000002038 0.000002651 0.000001348 4 8 0.000000617 0.000000690 0.000000521 5 7 -0.000001925 0.000000266 0.000000795 6 7 -0.000002502 0.000001742 0.000001481 7 7 -0.000002631 0.000002077 0.000001941 8 7 0.000000527 -0.000000854 -0.000000649 9 7 0.000000160 0.000001946 0.000001258 10 6 -0.000002675 0.000002299 0.000001733 11 6 -0.000002387 0.000001388 0.000001299 12 6 -0.000001384 -0.000000291 0.000000025 13 6 0.000000051 -0.000000246 -0.000000080 14 6 0.000000778 -0.000001282 -0.000000992 15 6 0.000002288 -0.000001226 -0.000001226 16 6 0.000000383 -0.000001578 -0.000001090 17 6 -0.000000331 -0.000002592 -0.000001490 18 6 -0.000000052 -0.000001388 -0.000000950 19 6 0.000000009 0.000001411 0.000000803 20 6 0.000000020 -0.000000686 -0.000000475 21 6 -0.000000681 -0.000001107 -0.000000454 22 6 -0.000000774 -0.000000350 -0.000000109 23 6 0.000000182 0.000000651 0.000000385 24 6 0.000000826 0.000001079 0.000000572 25 6 0.000000795 0.000000418 0.000000115 26 6 0.000000491 0.000000160 -0.000000024 27 6 0.000001120 0.000001278 0.000000620 28 6 0.000001621 0.000001570 0.000000620 29 6 0.000001077 0.000000873 0.000000401 30 6 0.000000402 -0.000000186 -0.000000214 31 6 0.000000243 -0.000000576 -0.000000427 32 1 -0.000003042 0.000003028 0.000002483 33 1 -0.000002331 0.000000709 0.000000813 34 1 0.000000496 0.000000551 0.000000081 35 1 0.000000380 -0.000001981 -0.000001320 36 1 -0.000000734 -0.000003139 -0.000001906 37 1 -0.000001295 -0.000001915 -0.000000973 38 1 -0.000001242 -0.000000705 -0.000000221 39 1 0.000001374 0.000001935 0.000000968 40 1 0.000001338 0.000000696 0.000000217 41 1 0.000001461 0.000001852 0.000000907 42 1 0.000001379 0.000001158 0.000000470 43 1 0.000000175 -0.000000804 -0.000000543 44 1 -0.000001827 -0.000001017 -0.000000279 45 1 -0.000001703 -0.000000680 -0.000000134 46 1 0.000002704 -0.000000424 -0.000000761 47 1 0.000002733 -0.000001902 -0.000001714 48 1 0.000002593 -0.000000953 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000045 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= 9.09D-12 DEPred=-1.13D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.52939079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00001 -0.00001 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01007 0.00000 0.00000 0.00001 0.00001 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00002 -0.00002 2.58891 D16 0.54002 -0.00000 0.00000 -0.00002 -0.00002 0.54000 D17 1.47930 0.00000 0.00000 -0.00001 -0.00001 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.006393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159724 5.095715 6 7 0 2.108397 10.875177 5.925217 7 7 0 2.701528 12.489223 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699287 5.502533 11 6 0 1.454761 12.114422 4.224618 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915031 8.134225 26 6 0 0.062671 9.644585 2.768708 27 6 0 1.203445 9.323685 2.033165 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024239 11.735296 5.973499 33 1 0 0.793895 12.501144 3.462033 34 1 0 0.850297 7.942220 5.352174 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104304 8.979497 37 1 0 -0.985710 6.851972 10.484578 38 1 0 0.697501 5.832645 11.965093 39 1 0 3.163991 4.935044 8.549193 40 1 0 1.454699 5.937307 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542966 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425598 44 1 0 -0.974819 11.057157 4.873906 45 1 0 -0.276674 10.078846 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601254 48 1 0 -1.346444 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491498 2.827684 0.000000 6 N 5.917561 5.159565 6.045905 3.047687 1.349144 7 N 7.604052 5.269163 5.338194 4.416128 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619550 13.023940 8.918964 10.073599 10 C 7.198113 5.800826 5.913699 3.990299 2.080796 11 C 6.559107 3.966584 5.036755 3.752902 1.344753 12 C 4.052497 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959428 22 C 6.075093 9.888163 11.540062 6.874739 7.861840 23 C 6.759628 10.151787 11.112560 6.676679 7.915313 24 C 6.290320 9.249856 9.821586 5.529567 7.076165 25 C 4.973020 7.936082 8.907323 4.400380 6.065009 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992773 6.875034 6.525176 4.707904 3.122795 33 H 6.729560 3.346561 4.852739 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792881 37 H 4.426912 8.677562 11.295255 6.500021 7.202549 38 H 6.776694 10.749522 12.580622 7.893534 8.701428 39 H 7.115675 9.692855 9.658476 5.725141 7.416407 40 H 4.911198 7.321485 7.915223 3.567394 5.592511 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991350 6.008818 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108970 2.313022 6.127859 3.364892 2.072418 45 H 3.472617 3.844570 6.735673 2.717858 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518542 4.379378 6.626887 3.933199 5.938421 48 H 4.646040 3.475291 4.927539 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846234 0.000000 11 C 2.203407 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995467 8.000919 2.305009 7.760191 7.315937 18 C 5.206123 7.320020 1.376169 6.856137 6.510263 19 C 8.151364 10.288405 6.471241 1.163345 9.003647 20 C 5.573473 7.803259 2.454857 5.389480 6.795781 21 C 6.460428 8.717483 3.724408 4.831533 7.646232 22 C 7.173267 9.427679 4.867730 3.509034 8.248493 23 C 7.104927 9.308356 5.075075 2.592286 8.078863 24 C 6.306465 8.455346 4.238822 3.509326 7.274705 25 C 5.490353 7.664071 2.858258 4.832229 6.592923 26 C 3.957638 4.230536 4.394417 11.253339 4.541657 27 C 4.286506 4.257670 5.157167 11.402659 4.592825 28 C 5.350747 4.781415 6.512091 12.711650 5.403037 29 C 6.051400 5.254592 7.186047 13.809900 6.095254 30 C 5.823482 5.228212 6.663108 13.695453 6.055989 31 C 4.846493 4.735949 5.331370 12.482962 5.329603 32 H 2.100616 2.150656 6.333934 9.546156 1.081663 33 H 3.230938 2.150396 6.103616 12.181212 3.146720 34 H 3.242442 4.990803 1.872158 8.084275 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859358 8.892603 3.348997 7.722077 8.169182 37 H 6.822569 9.040805 4.065994 5.637479 8.038253 38 H 7.993614 10.234019 5.828129 3.490046 9.040014 39 H 6.579112 8.604998 4.881074 3.490969 7.419559 40 H 5.108926 7.160926 2.511430 5.648299 6.178965 41 H 4.072644 4.328644 4.902459 10.587077 4.387732 42 H 6.988584 5.960182 8.262369 14.807793 6.902753 43 H 6.628583 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590980 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661970 4.345315 19 C 10.280023 8.883221 8.850714 8.889018 9.228093 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294828 6.323224 6.462142 6.129666 6.763791 22 C 9.165997 7.399233 7.522838 7.323898 7.872013 23 C 9.168628 7.597675 7.555122 7.514637 7.902951 24 C 8.297150 6.772469 6.532919 6.569593 6.831163 25 C 7.330956 5.582339 5.284276 5.209799 5.523560 26 C 3.187112 2.502820 1.520209 2.534754 3.001414 27 C 3.557224 3.558731 2.529371 3.631771 3.688147 28 C 4.185278 4.691551 3.804255 4.784202 4.697724 29 C 4.494314 5.048776 4.347008 5.135726 5.138226 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801459 5.821269 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685925 5.840158 4.953271 5.697674 37 H 8.534423 6.468477 6.753687 6.299222 7.052524 38 H 9.997456 8.253910 8.482763 8.257869 8.857808 39 H 8.553765 7.242095 6.880418 7.045114 7.164645 40 H 6.797419 5.117048 4.578735 4.582205 4.736064 41 H 3.863146 3.802523 2.722930 3.875166 3.838191 42 H 5.318334 6.093920 5.431328 6.189490 6.109570 43 H 4.864529 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713098 32 H 6.758211 7.926015 7.030310 8.799319 7.104439 33 H 5.676931 7.564189 7.156226 11.192512 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359462 5.080247 4.953294 9.799773 6.063465 45 H 2.558973 3.872416 3.486079 8.044669 4.415515 46 H 2.756285 4.797811 4.168873 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649630 27 C 8.627090 9.520717 9.268772 8.057577 6.989297 28 C 10.013388 10.905027 10.627664 9.395688 8.354498 29 C 10.780254 11.773028 11.622379 10.444193 9.319614 30 C 10.267462 11.363590 11.376932 10.291422 9.073730 31 C 8.911882 10.034655 10.110803 9.076648 7.824023 32 H 7.864001 8.295888 8.019391 7.269302 6.781711 33 H 9.012496 9.970223 10.029821 9.139172 8.090589 34 H 5.029988 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568085 7.305827 6.341269 42 H 11.858825 12.839140 12.658992 11.460997 10.359970 43 H 11.003269 12.152277 12.248430 11.207979 9.956719 44 H 7.009045 8.164353 8.485001 7.726750 6.498027 45 H 5.334282 6.431835 6.740008 6.042421 4.861750 46 H 6.414794 7.393734 7.255768 6.089322 4.861994 47 H 6.811160 7.960483 8.092410 7.110142 5.798322 48 H 7.818127 8.910503 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412853 6.188461 6.973884 7.048305 33 H 3.029079 3.507940 3.875431 3.858527 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272389 9.073485 10.446862 11.099643 10.461893 38 H 9.975339 10.539760 11.925055 12.764332 12.310597 39 H 8.075393 8.097069 9.379263 10.520256 10.510312 40 H 5.840385 6.067560 7.410613 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413742 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984715 4.935545 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829289 8.731041 8.488439 5.171716 5.219331 37 H 9.082433 8.324438 9.186745 5.558879 6.815407 38 H 10.966875 9.044759 10.806489 6.942936 8.936761 39 H 9.374389 7.322408 9.420320 4.961575 8.060691 40 H 7.073831 6.434520 7.515125 2.703133 5.604241 41 H 3.371245 5.057995 4.092957 3.176184 4.531398 42 H 3.392061 7.731092 4.620590 6.934213 6.071461 43 H 2.137768 7.852802 3.940822 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793156 2.552760 3.055518 46 H 4.260151 7.309916 6.158293 2.615798 3.063792 47 H 4.433395 8.529696 6.745952 3.862674 2.517371 48 H 3.079701 7.765099 5.621462 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991804 7.243499 5.377661 42 H 11.087140 12.184167 13.834924 11.494832 9.443025 43 H 9.714823 11.114492 13.068575 11.478646 9.188315 44 H 5.966175 7.011658 8.965329 8.253349 6.074635 45 H 4.771189 5.428201 7.243903 6.627311 4.575076 46 H 5.814044 6.860936 8.424834 6.308788 3.967862 47 H 5.432712 7.011889 8.900536 7.515443 5.117083 48 H 6.732089 8.111673 9.907496 8.018161 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509636 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716511748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172452799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.66D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3094 1479. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000229 -0.000003046 -0.000001883 2 9 -0.000000472 -0.000001613 -0.000000976 3 9 0.000002185 0.000002630 0.000001252 4 8 0.000000624 0.000000816 0.000000212 5 7 -0.000002143 0.000001093 0.000000849 6 7 -0.000002006 0.000001133 0.000001146 7 7 -0.000002997 0.000002262 0.000001863 8 7 0.000000348 -0.000000927 -0.000000636 9 7 0.000000080 0.000001967 0.000001188 10 6 -0.000002756 0.000002289 0.000002178 11 6 -0.000002363 0.000000885 0.000001010 12 6 -0.000001463 -0.000000411 0.000000049 13 6 0.000000230 -0.000000078 -0.000000170 14 6 0.000000733 -0.000001310 -0.000000933 15 6 0.000002309 -0.000001056 -0.000001068 16 6 0.000000356 -0.000001661 -0.000001112 17 6 -0.000000407 -0.000002513 -0.000001622 18 6 0.000000085 -0.000001392 -0.000000857 19 6 0.000000208 0.000001351 0.000000939 20 6 0.000000031 -0.000000685 -0.000000397 21 6 -0.000000717 -0.000001029 -0.000000655 22 6 -0.000000581 -0.000000439 -0.000000145 23 6 -0.000000036 0.000000726 0.000000456 24 6 0.000000767 0.000001092 0.000000511 25 6 0.000000739 0.000000384 0.000000116 26 6 0.000000515 0.000000214 0.000000077 27 6 0.000001224 0.000001255 0.000000569 28 6 0.000001339 0.000001604 0.000000866 29 6 0.000001158 0.000000877 0.000000307 30 6 0.000000505 -0.000000228 -0.000000218 31 6 0.000000091 -0.000000488 -0.000000308 32 1 -0.000002963 0.000003072 0.000002499 33 1 -0.000002259 0.000000685 0.000000904 34 1 0.000000604 0.000000361 0.000000293 35 1 0.000000329 -0.000001978 -0.000001334 36 1 -0.000000664 -0.000003164 -0.000001857 37 1 -0.000001304 -0.000001878 -0.000000972 38 1 -0.000001230 -0.000000691 -0.000000216 39 1 0.000001374 0.000001910 0.000000986 40 1 0.000001316 0.000000711 0.000000197 41 1 0.000001453 0.000001845 0.000000921 42 1 0.000001360 0.000001155 0.000000505 43 1 0.000000142 -0.000000804 -0.000000540 44 1 -0.000001834 -0.000001023 -0.000000356 45 1 -0.000001713 -0.000000577 -0.000000049 46 1 0.000002712 -0.000000430 -0.000000771 47 1 0.000002718 -0.000001946 -0.000001733 48 1 0.000002600 -0.000000953 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000043 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= -1.86D-11 DEPred=-1.01D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.27148750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 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D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.727079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984133 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463414 9.476739 0.054007 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108408 10.875180 5.925187 7 7 0 2.701500 12.489251 4.454483 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912756 10 6 0 3.051152 11.699305 5.502499 11 6 0 1.454733 12.114441 4.224615 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376572 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296651 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089840 6.417463 10.052388 22 6 0 0.857301 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800757 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024243 11.735317 5.973449 33 1 0 0.793850 12.501166 3.462046 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739557 7.104311 8.979502 37 1 0 -0.985694 6.852003 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163969 4.935000 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480783 42 1 0 0.542981 10.955983 -0.885296 43 1 0 -1.530230 11.547963 0.425600 44 1 0 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6.302185 9.520448 4.940416 5.874493 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505256 12.134858 7.886120 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763173 5.996312 6.959428 22 C 6.075093 9.888158 11.540053 6.874732 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290319 9.249860 9.821589 5.529572 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065038 26 C 5.254781 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926491 2.346925 3.614112 4.796912 4.628834 31 C 5.593849 1.355670 4.073099 3.684499 3.622582 32 H 7.992789 6.875019 6.525118 4.707907 3.122795 33 H 6.729542 3.346541 4.852766 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792883 37 H 4.426913 8.677552 11.295242 6.500009 7.202536 38 H 6.776695 10.749515 12.580609 7.893525 8.701424 39 H 7.115673 9.692863 9.658484 5.725151 7.416446 40 H 4.911195 7.321493 7.915235 3.567410 5.592552 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887209 4.508559 2.599714 5.991348 6.008801 43 H 7.368380 2.559783 4.514116 5.766953 5.365660 44 H 4.108955 2.313026 6.127860 3.364893 2.072417 45 H 3.472619 3.844578 6.735667 2.717856 2.046437 46 H 4.221857 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626895 3.933198 5.938422 48 H 4.646044 3.475287 4.927547 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080906 11.158409 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846280 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995486 8.000927 2.305009 7.760191 7.315955 18 C 5.206145 7.320038 1.376169 6.856137 6.510288 19 C 8.151393 10.288448 6.471240 1.163345 9.003692 20 C 5.573499 7.803286 2.454857 5.389480 6.795814 21 C 6.460443 8.717495 3.724406 4.831534 7.646252 22 C 7.173285 9.427698 4.867729 3.509034 8.248520 23 C 7.104956 9.308395 5.075074 2.592286 8.078906 24 C 6.306504 8.455401 4.238822 3.509326 7.274762 25 C 5.490393 7.664122 2.858258 4.832229 6.592976 26 C 3.957615 4.230526 4.394417 11.253336 4.541636 27 C 4.286471 4.257660 5.157167 11.402654 4.592795 28 C 5.350707 4.781393 6.512092 12.711645 5.402997 29 C 6.051364 5.254561 7.186048 13.809896 6.095213 30 C 5.823454 5.228180 6.663108 13.695451 6.055954 31 C 4.846473 4.735927 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333961 9.546215 1.081664 33 H 3.230938 2.150396 6.103625 12.181236 3.146720 34 H 3.242449 4.990826 1.872160 8.084273 4.356844 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859378 8.892608 3.348997 7.722076 8.169201 37 H 6.822573 9.040800 4.065991 5.637480 8.038260 38 H 7.993625 10.234029 5.828127 3.490047 9.040033 39 H 6.579159 8.605069 4.881075 3.490968 7.419628 40 H 5.108975 7.160990 2.511432 5.648299 6.179029 41 H 4.072609 4.328644 4.902459 10.587072 4.387707 42 H 6.988546 5.960146 8.262370 14.807789 6.902708 43 H 6.628558 5.918230 7.425753 14.614154 6.840093 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527142 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880220 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732612 4.781331 3.914692 4.691865 18 C 6.619175 4.331636 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225586 4.916118 5.463734 21 C 8.294829 6.323213 6.462134 6.129663 6.763791 22 C 9.166004 7.399224 7.522831 7.323896 7.872012 23 C 9.168652 7.597675 7.555120 7.514636 7.902948 24 C 8.297190 6.772478 6.532923 6.569593 6.831157 25 C 7.330993 5.582349 5.284281 5.209800 5.523554 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557225 3.558728 2.529371 3.631774 3.688151 28 C 4.185273 4.691547 3.804255 4.784204 4.697730 29 C 4.494299 5.048774 4.347008 5.135729 5.138230 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552470 33 H 1.080664 2.847655 3.526305 4.801458 5.821274 34 H 4.363968 2.663330 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080991 5.685920 5.840156 4.953272 5.697678 37 H 8.534408 6.468457 6.753674 6.299218 7.052526 38 H 9.997454 8.253896 8.482753 8.257866 8.857809 39 H 8.553818 7.242111 6.880427 7.045115 7.164636 40 H 6.797470 5.117069 4.578747 4.582206 4.736055 41 H 3.863157 3.802518 2.722929 3.875169 3.838197 42 H 5.318317 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181710 2.753121 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495016 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574570 11.406490 7.713096 32 H 6.758227 7.926041 7.030342 8.799376 7.104481 33 H 5.676929 7.564177 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110347 6.236387 9.647089 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359454 5.080233 4.953285 9.799769 6.063458 45 H 2.558978 3.872414 3.486078 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864032 8.295926 8.019445 7.269370 6.781773 33 H 9.012489 9.970223 10.029840 9.139207 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305830 6.341273 42 H 11.858817 12.839132 12.658989 11.461000 10.359974 43 H 11.003263 12.152270 12.248429 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740006 6.042428 4.861759 46 H 6.414794 7.393733 7.255763 6.089313 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507769 5.412815 6.188411 6.973834 7.048266 33 H 3.029091 3.507965 3.875452 3.858535 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428309 4.984730 4.935568 0.000000 35 H 2.822147 7.099983 4.714190 3.478507 0.000000 36 H 7.829287 8.731069 8.488424 5.171715 5.219332 37 H 9.082421 8.324455 9.186721 5.558869 6.815403 38 H 10.966866 9.044789 10.806480 6.942928 8.936759 39 H 9.374396 7.322488 9.420370 4.961582 8.060692 40 H 7.073841 6.434591 7.515172 2.703147 5.604243 41 H 3.371245 5.057961 4.092989 3.176182 4.531401 42 H 3.392061 7.731036 4.620596 6.934213 6.071463 43 H 2.137768 7.852763 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309917 6.158307 2.615795 3.063792 47 H 4.433395 8.529698 6.745953 3.862673 2.517371 48 H 3.079701 7.765087 5.621467 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243508 5.377674 42 H 11.087140 12.184155 13.834913 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478654 9.188323 44 H 5.966160 7.011632 8.965310 8.253361 6.074649 45 H 4.771187 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432719 7.011898 8.900541 7.515430 5.117067 48 H 6.732093 8.111673 9.907495 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717964028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173904644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000231 -0.000002981 -0.000001903 2 9 -0.000000516 -0.000001559 -0.000000869 3 9 0.000002054 0.000002647 0.000001336 4 8 0.000000616 0.000000702 0.000000506 5 7 -0.000001864 0.000000358 0.000000712 6 7 -0.000002467 0.000001739 0.000001508 7 7 -0.000002722 0.000002097 0.000001788 8 7 0.000000478 -0.000000855 -0.000000603 9 7 0.000000117 0.000001969 0.000001220 10 6 -0.000002709 0.000002202 0.000001873 11 6 -0.000002422 0.000001393 0.000001339 12 6 -0.000001380 -0.000000316 0.000000015 13 6 0.000000051 -0.000000238 -0.000000098 14 6 0.000000774 -0.000001276 -0.000000990 15 6 0.000002289 -0.000001213 -0.000001215 16 6 0.000000409 -0.000001603 -0.000001083 17 6 -0.000000302 -0.000002600 -0.000001496 18 6 0.000000004 -0.000001397 -0.000000968 19 6 0.000000227 0.000001286 0.000000994 20 6 0.000000014 -0.000000682 -0.000000477 21 6 -0.000000685 -0.000001098 -0.000000526 22 6 -0.000000877 -0.000000303 -0.000000067 23 6 0.000000084 0.000000705 0.000000327 24 6 0.000000827 0.000001095 0.000000423 25 6 0.000000738 0.000000443 0.000000125 26 6 0.000000485 0.000000166 -0.000000021 27 6 0.000001122 0.000001278 0.000000620 28 6 0.000001592 0.000001573 0.000000641 29 6 0.000001090 0.000000873 0.000000387 30 6 0.000000405 -0.000000187 -0.000000210 31 6 0.000000227 -0.000000580 -0.000000406 32 1 -0.000003007 0.000003042 0.000002491 33 1 -0.000002295 0.000000696 0.000000842 34 1 0.000000505 0.000000537 0.000000099 35 1 0.000000380 -0.000001982 -0.000001320 36 1 -0.000000738 -0.000003142 -0.000001897 37 1 -0.000001292 -0.000001923 -0.000000968 38 1 -0.000001230 -0.000000719 -0.000000200 39 1 0.000001402 0.000001926 0.000000979 40 1 0.000001346 0.000000697 0.000000232 41 1 0.000001459 0.000001853 0.000000905 42 1 0.000001377 0.000001157 0.000000473 43 1 0.000000172 -0.000000802 -0.000000544 44 1 -0.000001831 -0.000001017 -0.000000285 45 1 -0.000001703 -0.000000671 -0.000000132 46 1 0.000002703 -0.000000424 -0.000000762 47 1 0.000002730 -0.000001908 -0.000001716 48 1 0.000002593 -0.000000954 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000045 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= 4.23D-11 DEPred=-8.73D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.31683377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.331066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984127 6.706138 2 9 0 -2.014575 10.796685 2.824240 3 9 0 2.463393 9.476723 0.053989 4 8 0 1.049183 8.394205 4.507035 5 7 0 1.083143 11.159723 5.095716 6 7 0 2.108395 10.875177 5.925222 7 7 0 2.701535 12.489216 4.454503 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815047 4.264654 11.912759 10 6 0 3.051157 11.699284 5.502539 11 6 0 1.454768 12.114417 4.224617 12 6 0 -0.144500 10.404042 5.144506 13 6 0 -0.084156 9.167639 4.204674 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376578 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201430 7.296644 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736829 11.211174 20 6 0 0.111806 6.450762 8.664153 21 6 0 -0.089851 6.417443 10.052383 22 6 0 0.857291 5.853074 10.892010 23 6 0 2.034610 5.316329 10.349438 24 6 0 2.251970 5.351364 8.964670 25 6 0 1.295253 5.915039 8.134225 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323683 2.033163 28 6 0 1.350278 9.800749 0.738563 29 6 0 0.393803 10.599931 0.128331 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448271 2.144982 32 1 0 4.024239 11.735292 5.973508 33 1 0 0.793905 12.501138 3.462028 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739560 7.104300 8.979496 37 1 0 -0.985716 6.851959 10.484576 38 1 0 0.697495 5.832634 11.965092 39 1 0 3.163999 4.935059 8.549195 40 1 0 1.454706 5.937321 7.061546 41 1 0 1.972473 8.706360 2.480770 42 1 0 0.542962 10.955974 -0.885307 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974817 11.057160 4.873905 45 1 0 -0.276674 10.078847 6.177615 46 1 0 -0.498257 6.482903 3.650939 47 1 0 -2.273624 6.494581 3.601255 48 1 0 -1.346447 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858400 5.491501 2.827682 0.000000 6 N 5.917560 5.159567 6.045914 3.047689 1.349144 7 N 7.604055 5.269166 5.338198 4.416123 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351247 9 N 9.344872 12.619551 13.023941 8.918965 10.073596 10 C 7.198114 5.800829 5.913708 3.990298 2.080796 11 C 6.559111 3.966587 5.036754 3.752897 1.344753 12 C 4.052500 3.005824 5.794341 2.422951 1.442408 13 C 4.016692 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803044 5.648895 2.946743 5.025111 16 C 1.735309 4.200126 7.172804 2.922510 4.250358 17 C 1.714952 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293005 19 C 8.184145 11.505256 12.134864 7.886122 9.076838 20 C 3.979980 7.583740 9.424506 4.683724 5.987616 21 C 4.700482 8.667662 10.763185 5.996322 6.959431 22 C 6.075092 9.888165 11.540065 6.874742 7.861842 23 C 6.759628 10.151787 11.112560 6.676680 7.915310 24 C 6.290320 9.249854 9.821584 5.529565 7.076157 25 C 4.973021 7.936080 8.907321 4.400378 6.065001 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572778 28 C 7.602477 4.082177 1.346350 4.033659 4.571975 29 C 7.848388 3.620348 2.355913 4.946494 5.046134 30 C 6.926492 2.346925 3.614112 4.796913 4.628853 31 C 5.593852 1.355670 4.073099 3.684500 3.622596 32 H 7.992773 6.875038 6.525189 4.707905 3.122795 33 H 6.729566 3.346564 4.852732 4.245481 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236094 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214324 10.600178 6.001778 6.792883 37 H 4.426912 8.677566 11.295260 6.500026 7.202557 38 H 6.776694 10.749525 12.580626 7.893538 8.701433 39 H 7.115675 9.692852 9.658472 5.725137 7.416395 40 H 4.911198 7.321481 7.915218 3.567388 5.592498 41 H 6.561699 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008822 43 H 7.368382 2.559783 4.514116 5.766954 5.365678 44 H 4.108976 2.313021 6.127859 3.364892 2.072419 45 H 3.472619 3.844569 6.735675 2.717858 2.046436 46 H 4.221851 4.646650 5.538264 2.603948 5.144010 47 H 3.518539 4.379378 6.626884 3.933199 5.938421 48 H 4.646038 3.475291 4.927537 3.337750 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428066 6.389124 0.000000 9 N 9.080873 11.158356 7.616916 0.000000 10 C 1.321595 1.358164 5.708357 9.846225 0.000000 11 C 2.203407 1.322025 5.621223 11.238203 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268524 4.342276 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156387 10.327394 6.707127 16 C 4.710059 6.397469 1.304278 8.879970 5.967621 17 C 5.995465 8.000920 2.305009 7.760192 7.315935 18 C 5.206120 7.320018 1.376169 6.856138 6.510260 19 C 8.151359 10.288397 6.471242 1.163345 9.003639 20 C 5.573469 7.803254 2.454857 5.389481 6.795776 21 C 6.460429 8.717485 3.724409 4.831534 7.646232 22 C 7.173267 9.427678 4.867731 3.509034 8.248492 23 C 7.104922 9.308349 5.075075 2.592286 8.078856 24 C 6.306454 8.455333 4.238822 3.509326 7.274692 25 C 5.490343 7.664059 2.858257 4.832229 6.592910 26 C 3.957642 4.230537 4.394417 11.253340 4.541661 27 C 4.286513 4.257672 5.157166 11.402660 4.592831 28 C 5.350755 4.781419 6.512091 12.711651 5.403046 29 C 6.051408 5.254597 7.186047 13.809901 6.095263 30 C 5.823487 5.228217 6.663107 13.695454 6.055996 31 C 4.846497 4.735952 5.331370 12.482963 5.329608 32 H 2.100616 2.150657 6.333929 9.546145 1.081664 33 H 3.230938 2.150396 6.103614 12.181207 3.146720 34 H 3.242441 4.990798 1.872158 8.084276 4.356824 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859357 8.892604 3.348997 7.722078 8.169181 37 H 6.822574 9.040812 4.065995 5.637479 8.038259 38 H 7.993617 10.234023 5.828130 3.490046 9.040016 39 H 6.579098 8.604979 4.881073 3.490969 7.419541 40 H 5.108911 7.160908 2.511429 5.648299 6.178947 41 H 4.072652 4.328644 4.902458 10.587079 4.387738 42 H 6.988592 5.960188 8.262369 14.807794 6.902763 43 H 6.628588 5.918272 7.425753 14.614157 6.840133 44 H 3.262604 3.967650 4.052727 10.891575 4.125043 45 H 2.527133 4.201039 2.745382 9.134489 3.762447 46 H 5.590981 6.852750 2.959203 9.580339 6.575515 47 H 6.617593 7.836830 3.472904 10.541611 7.684863 48 H 6.029065 6.810070 4.157571 11.271065 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162609 4.732620 4.781334 3.914692 4.691861 18 C 6.619166 4.331640 4.226599 3.661971 4.345315 19 C 10.280018 8.883221 8.850714 8.889018 9.228095 20 C 7.320520 5.299248 5.225588 4.916120 5.463737 21 C 8.294832 6.323229 6.462145 6.129667 6.763790 22 C 9.165999 7.399237 7.522840 7.323899 7.872013 23 C 9.168623 7.597675 7.555122 7.514638 7.902953 24 C 8.297140 6.772465 6.532917 6.569593 6.831166 25 C 7.330947 5.582335 5.284274 5.209799 5.523563 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558732 2.529371 3.631770 3.688145 28 C 4.185278 4.691552 3.804255 4.784201 4.697722 29 C 4.494316 5.048777 4.347008 5.135726 5.138224 30 C 4.200982 4.366716 3.844401 4.425719 4.666319 31 C 3.552318 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847657 3.526291 4.801458 5.821266 34 H 4.363942 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080999 5.685929 5.840159 4.953271 5.697672 37 H 8.534432 6.468485 6.753692 6.299224 7.052522 38 H 9.997461 8.253916 8.482766 8.257870 8.857808 39 H 8.553750 7.242089 6.880415 7.045113 7.164648 40 H 6.797403 5.117041 4.578730 4.582204 4.736068 41 H 3.863143 3.802524 2.722930 3.875165 3.838190 42 H 5.318336 6.093921 5.431328 6.189490 6.109568 43 H 4.864533 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753114 4.188103 46 H 5.988102 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419266 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641748 9.044878 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758208 7.926012 7.030305 8.799308 7.104432 33 H 5.676931 7.564193 7.156227 11.192507 8.008396 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765634 8.639023 13.542160 9.826067 44 H 3.359465 5.080252 4.953297 9.799774 6.063467 45 H 2.558973 3.872418 3.486080 8.044670 4.415516 46 H 2.756285 4.797809 4.168873 8.518048 5.050299 47 H 2.702954 4.532690 4.421025 9.433053 5.596885 48 H 3.435156 5.726854 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999723 8.949291 7.849505 6.649628 27 C 8.627093 9.520720 9.268773 8.057575 6.989295 28 C 10.013390 10.905029 10.627664 9.395686 8.354496 29 C 10.780257 11.773031 11.622380 10.444191 9.319612 30 C 10.267464 11.363593 11.376932 10.291421 9.073728 31 C 8.911885 10.034658 10.110803 9.076647 7.824021 32 H 7.863999 8.295885 8.019381 7.269286 6.781697 33 H 9.012500 9.970226 10.029818 9.139163 8.090580 34 H 5.029990 5.920674 5.768064 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174451 8.951750 8.568086 7.305825 6.341266 42 H 11.858827 12.839142 12.658993 11.460995 10.359968 43 H 11.003272 12.152279 12.248431 11.207977 9.956717 44 H 7.009050 8.164357 8.485002 7.726748 6.498024 45 H 5.334287 6.431839 6.740009 6.042418 4.861746 46 H 6.414794 7.393734 7.255770 6.089324 4.861996 47 H 6.811158 7.960481 8.092411 7.110145 5.798325 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507798 5.412861 6.188472 6.973895 7.048314 33 H 3.029075 3.507933 3.875425 3.858524 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272394 9.073490 10.446866 11.099648 10.461897 38 H 9.975343 10.539764 11.925059 12.764336 12.310601 39 H 8.075389 8.097066 9.379259 10.520252 10.510308 40 H 5.840380 6.067555 7.410608 8.422287 8.265234 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491307 5.257801 47 H 4.009231 4.748971 5.679650 6.002522 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364423 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984712 4.935539 0.000000 35 H 2.822147 7.099984 4.714204 3.478505 0.000000 36 H 7.829290 8.731039 8.488445 5.171716 5.219331 37 H 9.082437 8.324442 9.186755 5.558883 6.815408 38 H 10.966879 9.044760 10.806495 6.942939 8.936762 39 H 9.374385 7.322387 9.420306 4.961572 8.060690 40 H 7.073827 6.434501 7.515111 2.703127 5.604240 41 H 3.371245 5.058003 4.092949 3.176184 4.531397 42 H 3.392061 7.731104 4.620587 6.934213 6.071461 43 H 2.137768 7.852810 3.940824 6.552823 4.572770 44 H 2.797187 5.163289 2.684557 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055516 46 H 4.260151 7.309917 6.158289 2.615799 3.063792 47 H 4.433395 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765102 5.621459 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732159 9.991808 7.243495 5.377655 42 H 11.087140 12.184172 13.834929 11.494828 9.443020 43 H 9.714824 11.114497 13.068579 11.478643 9.188311 44 H 5.966180 7.011667 8.965336 8.253344 6.074629 45 H 4.771192 5.428210 7.243910 6.627306 4.575069 46 H 5.814043 6.860935 8.424834 6.308792 3.967867 47 H 5.432709 7.011885 8.900534 7.515448 5.117089 48 H 6.732087 8.111672 9.907496 8.018164 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956711 4.509636 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523856 6.455232 6.092838 4.758842 4.400455 47 H 4.916990 6.925780 6.014493 4.911585 4.844832 48 H 3.563051 5.188490 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715748182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171689309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000017 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3201 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2413 609. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000200 -0.000003066 -0.000001858 2 9 -0.000000477 -0.000001618 -0.000000977 3 9 0.000002191 0.000002632 0.000001249 4 8 0.000000631 0.000000817 0.000000184 5 7 -0.000002302 0.000001033 0.000000884 6 7 -0.000001944 0.000001117 0.000001106 7 7 -0.000002904 0.000002214 0.000001963 8 7 0.000000376 -0.000000931 -0.000000668 9 7 0.000000081 0.000001965 0.000001189 10 6 -0.000002740 0.000002401 0.000002107 11 6 -0.000002292 0.000000887 0.000001035 12 6 -0.000001479 -0.000000437 0.000000043 13 6 0.000000269 -0.000000059 -0.000000157 14 6 0.000000728 -0.000001322 -0.000000931 15 6 0.000002312 -0.000001040 -0.000001051 16 6 0.000000315 -0.000001652 -0.000001140 17 6 -0.000000452 -0.000002495 -0.000001635 18 6 0.000000037 -0.000001386 -0.000000825 19 6 0.000000127 0.000001405 0.000000863 20 6 0.000000038 -0.000000693 -0.000000360 21 6 -0.000000720 -0.000001021 -0.000000653 22 6 -0.000000494 -0.000000483 -0.000000170 23 6 -0.000000031 0.000000718 0.000000482 24 6 0.000000773 0.000001080 0.000000590 25 6 0.000000767 0.000000364 0.000000116 26 6 0.000000507 0.000000219 0.000000089 27 6 0.000001255 0.000001251 0.000000545 28 6 0.000001322 0.000001605 0.000000888 29 6 0.000001154 0.000000880 0.000000307 30 6 0.000000526 -0.000000233 -0.000000231 31 6 0.000000071 -0.000000469 -0.000000311 32 1 -0.000003004 0.000003067 0.000002477 33 1 -0.000002299 0.000000698 0.000000872 34 1 0.000000614 0.000000341 0.000000317 35 1 0.000000319 -0.000001974 -0.000001337 36 1 -0.000000642 -0.000003164 -0.000001866 37 1 -0.000001302 -0.000001870 -0.000000975 38 1 -0.000001229 -0.000000685 -0.000000224 39 1 0.000001359 0.000001912 0.000000990 40 1 0.000001312 0.000000714 0.000000180 41 1 0.000001451 0.000001844 0.000000925 42 1 0.000001359 0.000001155 0.000000508 43 1 0.000000141 -0.000000806 -0.000000536 44 1 -0.000001839 -0.000001017 -0.000000370 45 1 -0.000001716 -0.000000567 -0.000000037 46 1 0.000002714 -0.000000432 -0.000000772 47 1 0.000002718 -0.000001949 -0.000001735 48 1 0.000002602 -0.000000951 -0.000001090 ------------------------------------------------------------------- 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 0.000000191 RMS 0.000000048 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= -9.55D-12 DEPred=-1.33D-11 R= 7.17D-01 Trust test= 7.17D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.66039628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 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-0.01007 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54002 D17 1.47928 -0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.418390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083134 11.159730 5.095708 6 7 0 2.108409 10.875180 5.925186 7 7 0 2.701499 12.489251 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264636 11.912755 10 6 0 3.051153 11.699305 5.502497 11 6 0 1.454732 12.114441 4.224615 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735317 5.973446 33 1 0 0.793849 12.501167 3.462046 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104310 8.979502 37 1 0 -0.985694 6.852002 10.484583 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163969 4.935000 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547963 0.425601 44 1 0 -0.974825 11.057147 4.873913 45 1 0 -0.276665 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491482 2.827692 0.000000 6 N 5.917575 5.159557 6.045858 3.047681 1.349144 7 N 7.604052 5.269141 5.338172 4.416147 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619551 13.023932 8.918962 10.073618 10 C 7.198124 5.800810 5.913652 3.990305 2.080797 11 C 6.559099 3.966566 5.036753 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505256 12.134857 7.886119 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763173 5.996312 6.959429 22 C 6.075093 9.888158 11.540052 6.874732 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249860 9.821588 5.529571 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065039 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992791 6.875018 6.525114 4.707907 3.122795 33 H 6.729542 3.346540 4.852767 4.245514 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426914 8.677552 11.295242 6.500009 7.202537 38 H 6.776696 10.749515 12.580609 7.893525 8.701425 39 H 7.115673 9.692863 9.658483 5.725150 7.416446 40 H 4.911195 7.321493 7.915234 3.567409 5.592552 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844578 6.735667 2.717856 2.046437 46 H 4.221857 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080907 11.158411 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846281 0.000000 11 C 2.203407 1.322025 5.621239 11.238239 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995488 8.000928 2.305009 7.760191 7.315957 18 C 5.206146 7.320039 1.376169 6.856137 6.510290 19 C 8.151394 10.288449 6.471240 1.163345 9.003693 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460444 8.717497 3.724406 4.831534 7.646254 22 C 7.173286 9.427700 4.867728 3.509034 8.248521 23 C 7.104957 9.308397 5.075074 2.592286 8.078907 24 C 6.306505 8.455402 4.238822 3.509326 7.274763 25 C 5.490393 7.664123 2.858258 4.832229 6.592977 26 C 3.957614 4.230525 4.394417 11.253336 4.541635 27 C 4.286469 4.257658 5.157167 11.402653 4.592793 28 C 5.350705 4.781392 6.512092 12.711644 5.402994 29 C 6.051362 5.254559 7.186048 13.809895 6.095210 30 C 5.823452 5.228179 6.663108 13.695450 6.055952 31 C 4.846472 4.735925 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333962 9.546217 1.081664 33 H 3.230938 2.150395 6.103625 12.181237 3.146720 34 H 3.242449 4.990827 1.872160 8.084272 4.356845 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859380 8.892610 3.348997 7.722077 8.169203 37 H 6.822575 9.040801 4.065991 5.637480 8.038262 38 H 7.993627 10.234031 5.828127 3.490047 9.040035 39 H 6.579159 8.605070 4.881075 3.490968 7.419629 40 H 5.108975 7.160991 2.511432 5.648299 6.179029 41 H 4.072607 4.328644 4.902459 10.587071 4.387705 42 H 6.988543 5.960144 8.262370 14.807788 6.902705 43 H 6.628557 5.918229 7.425753 14.614154 6.840091 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732612 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463734 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166005 7.399224 7.522831 7.323896 7.872012 23 C 9.168653 7.597675 7.555120 7.514636 7.902948 24 C 8.297190 6.772478 6.532922 6.569592 6.831157 25 C 7.330994 5.582349 5.284281 5.209799 5.523554 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557225 3.558727 2.529371 3.631774 3.688152 28 C 4.185272 4.691546 3.804255 4.784205 4.697730 29 C 4.494298 5.048773 4.347008 5.135729 5.138230 30 C 4.200959 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526305 4.801458 5.821274 34 H 4.363969 2.663330 1.921356 2.472350 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534409 6.468457 6.753674 6.299218 7.052526 38 H 9.997455 8.253896 8.482753 8.257866 8.857809 39 H 8.553819 7.242111 6.880426 7.045115 7.164637 40 H 6.797470 5.117068 4.578747 4.582206 4.736055 41 H 3.863157 3.802518 2.722929 3.875169 3.838198 42 H 5.318316 6.093917 5.431328 6.189493 6.109575 43 H 4.864504 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210843 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758228 7.926043 7.030344 8.799378 7.104483 33 H 5.676929 7.564178 7.156228 11.192535 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889233 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639022 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949288 7.849510 6.649635 27 C 8.627081 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773020 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864034 8.295929 8.019447 7.269371 6.781774 33 H 9.012489 9.970224 10.029841 9.139207 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658988 11.460999 10.359973 43 H 11.003263 12.152270 12.248428 11.207981 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740006 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412813 6.188407 6.973831 7.048263 33 H 3.029092 3.507966 3.875453 3.858535 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539747 11.925042 12.764320 12.310587 39 H 8.075400 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422301 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966279 4.162824 0.000000 34 H 4.428310 4.984731 4.935569 0.000000 35 H 2.822148 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731072 8.488424 5.171715 5.219332 37 H 9.082421 8.324458 9.186721 5.558868 6.815403 38 H 10.966866 9.044792 10.806480 6.942927 8.936759 39 H 9.374396 7.322489 9.420371 4.961582 8.060692 40 H 7.073840 6.434592 7.515172 2.703147 5.604243 41 H 3.371245 5.057958 4.092990 3.176182 4.531401 42 H 3.392061 7.731033 4.620596 6.934213 6.071464 43 H 2.137768 7.852761 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552762 3.055526 46 H 4.260151 7.309917 6.158308 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862673 2.517371 48 H 3.079701 7.765086 5.621467 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243507 5.377673 42 H 11.087141 12.184155 13.834913 11.494838 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966161 7.011632 8.965311 8.253360 6.074648 45 H 4.771188 5.428181 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424834 6.308778 3.967850 47 H 5.432719 7.011898 8.900541 7.515431 5.117068 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758836 4.400456 47 H 4.916998 6.925787 6.014494 4.911577 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717982809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173923394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000018 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 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1394 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000248 -0.000002961 -0.000001937 2 9 -0.000000515 -0.000001555 -0.000000868 3 9 0.000002046 0.000002647 0.000001339 4 8 0.000000587 0.000000696 0.000000548 5 7 -0.000001684 0.000000306 0.000000776 6 7 -0.000002618 0.000001817 0.000001457 7 7 -0.000002668 0.000002174 0.000001764 8 7 0.000000444 -0.000000824 -0.000000635 9 7 0.000000205 0.000001921 0.000001298 10 6 -0.000002715 0.000002098 0.000001907 11 6 -0.000002578 0.000001346 0.000001325 12 6 -0.000001332 -0.000000244 0.000000032 13 6 0.000000021 -0.000000247 -0.000000107 14 6 0.000000769 -0.000001275 -0.000000981 15 6 0.000002289 -0.000001236 -0.000001238 16 6 0.000000474 -0.000001613 -0.000001040 17 6 -0.000000312 -0.000002608 -0.000001463 18 6 0.000000039 -0.000001390 -0.000001045 19 6 -0.000000178 0.000001517 0.000000643 20 6 0.000000018 -0.000000682 -0.000000507 21 6 -0.000000663 -0.000001129 -0.000000407 22 6 -0.000000682 -0.000000395 -0.000000134 23 6 0.000000252 0.000000616 0.000000433 24 6 0.000000804 0.000001082 0.000000677 25 6 0.000000823 0.000000408 0.000000125 26 6 0.000000497 0.000000158 -0.000000045 27 6 0.000001063 0.000001288 0.000000665 28 6 0.000001644 0.000001555 0.000000619 29 6 0.000001078 0.000000881 0.000000383 30 6 0.000000367 -0.000000177 -0.000000188 31 6 0.000000276 -0.000000618 -0.000000396 32 1 -0.000002978 0.000003047 0.000002505 33 1 -0.000002286 0.000000706 0.000000833 34 1 0.000000497 0.000000566 0.000000057 35 1 0.000000394 -0.000001993 -0.000001318 36 1 -0.000000767 -0.000003147 -0.000001872 37 1 -0.000001320 -0.000001915 -0.000000972 38 1 -0.000001260 -0.000000704 -0.000000247 39 1 0.000001356 0.000001956 0.000000959 40 1 0.000001336 0.000000703 0.000000224 41 1 0.000001461 0.000001856 0.000000897 42 1 0.000001381 0.000001159 0.000000460 43 1 0.000000175 -0.000000800 -0.000000550 44 1 -0.000001817 -0.000001031 -0.000000263 45 1 -0.000001699 -0.000000676 -0.000000165 46 1 0.000002697 -0.000000421 -0.000000763 47 1 0.000002734 -0.000001904 -0.000001716 48 1 0.000002592 -0.000000958 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000058 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.68D-11 DEPred=-1.42D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.37816834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 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-0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -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 0.000029 0.000004 NO Predicted change in Energy=-2.012623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984125 6.706137 2 9 0 -2.014575 10.796687 2.824241 3 9 0 2.463388 9.476719 0.053985 4 8 0 1.049182 8.394206 4.507034 5 7 0 1.083145 11.159720 5.095717 6 7 0 2.108393 10.875175 5.925229 7 7 0 2.701543 12.489209 4.454508 8 7 0 -0.529407 7.361516 6.476528 9 7 0 3.815048 4.264660 11.912759 10 6 0 3.051159 11.699278 5.502547 11 6 0 1.454776 12.114412 4.224617 12 6 0 -0.144500 10.404043 5.144505 13 6 0 -0.084157 9.167640 4.204674 14 6 0 -1.387675 8.321928 4.372470 15 6 0 -1.376580 7.099665 3.447251 16 6 0 -1.519660 7.874148 5.799958 17 6 0 -2.201431 7.296641 8.061833 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016173 4.736834 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089854 6.417438 10.052382 22 6 0 0.857289 5.853070 10.892009 23 6 0 2.034611 5.316332 10.349438 24 6 0 2.251975 5.351373 8.964671 25 6 0 1.295257 5.915047 8.134226 26 6 0 0.062668 9.644586 2.768707 27 6 0 1.203440 9.323682 2.033161 28 6 0 1.350274 9.800747 0.738560 29 6 0 0.393799 10.599929 0.128329 30 6 0 -0.749704 10.926431 0.851597 31 6 0 -0.894283 10.448272 2.144981 32 1 0 4.024239 11.735285 5.973520 33 1 0 0.793917 12.501132 3.462025 34 1 0 0.850295 7.942223 5.352172 35 1 0 -2.242561 8.956611 4.125286 36 1 0 -2.739562 7.104296 8.979494 37 1 0 -0.985722 6.851948 10.484575 38 1 0 0.697490 5.832625 11.965091 39 1 0 3.164006 4.935074 8.549196 40 1 0 1.454712 5.937333 7.061547 41 1 0 1.972470 8.706358 2.480767 42 1 0 0.542958 10.955972 -0.885309 43 1 0 -1.530241 11.547968 0.425598 44 1 0 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6.302191 9.520446 4.940418 5.874492 18 C 2.541750 6.310326 8.754660 4.026181 5.293003 19 C 8.184145 11.505255 12.134865 7.886122 9.076832 20 C 3.979980 7.583740 9.424506 4.683724 5.987612 21 C 4.700482 8.667664 10.763187 5.996324 6.959433 22 C 6.075092 9.888166 11.540067 6.874744 7.861841 23 C 6.759628 10.151787 11.112561 6.676680 7.915305 24 C 6.290321 9.249852 9.821583 5.529563 7.076147 25 C 4.973021 7.936078 8.907319 4.400375 6.064992 26 C 5.254784 2.375997 3.627857 2.357635 2.958375 27 C 6.423553 3.626454 2.351176 2.647219 3.572780 28 C 7.602477 4.082177 1.346350 4.033660 4.571979 29 C 7.848388 3.620348 2.355913 4.946494 5.046138 30 C 6.926493 2.346925 3.614112 4.796913 4.628856 31 C 5.593853 1.355670 4.073099 3.684500 3.622599 32 H 7.992770 6.875042 6.525203 4.707904 3.122795 33 H 6.729572 3.346570 4.852725 4.245474 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236090 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214326 10.600178 6.001778 6.792884 37 H 4.426911 8.677570 11.295264 6.500030 7.202562 38 H 6.776694 10.749528 12.580630 7.893541 8.701435 39 H 7.115676 9.692849 9.658469 5.725133 7.416382 40 H 4.911199 7.321478 7.915213 3.567382 5.592484 41 H 6.561698 4.514862 2.593015 2.248479 3.694300 42 H 8.887208 4.508560 2.599714 5.991350 6.008826 43 H 7.368383 2.559783 4.514116 5.766954 5.365682 44 H 4.108981 2.313020 6.127859 3.364892 2.072419 45 H 3.472620 3.844567 6.735676 2.717859 2.046435 46 H 4.221849 4.646650 5.538262 2.603949 5.144010 47 H 3.518536 4.379379 6.626882 3.933200 5.938421 48 H 4.646036 3.475292 4.927535 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428060 6.389119 0.000000 9 N 9.080864 11.158342 7.616916 0.000000 10 C 1.321595 1.358164 5.708351 9.846211 0.000000 11 C 2.203407 1.322025 5.621219 11.238194 2.086596 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268526 4.342275 2.936266 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833215 3.156388 10.327395 6.707127 16 C 4.710056 6.397467 1.304278 8.879969 5.967618 17 C 5.995462 8.000919 2.305009 7.760191 7.315932 18 C 5.206115 7.320014 1.376169 6.856137 6.510254 19 C 8.151350 10.288384 6.471241 1.163345 9.003625 20 C 5.573462 7.803247 2.454857 5.389480 6.795767 21 C 6.460426 8.717483 3.724409 4.831533 7.646228 22 C 7.173263 9.427674 4.867731 3.509034 8.248486 23 C 7.104913 9.308338 5.075076 2.592286 8.078843 24 C 6.306441 8.455316 4.238822 3.509326 7.274674 25 C 5.490330 7.664044 2.858257 4.832229 6.592894 26 C 3.957648 4.230540 4.394417 11.253339 4.541665 27 C 4.286521 4.257674 5.157166 11.402660 4.592838 28 C 5.350764 4.781425 6.512091 12.711652 5.403055 29 C 6.051416 5.254605 7.186046 13.809901 6.095273 30 C 5.823494 5.228225 6.663107 13.695454 6.056004 31 C 4.846502 4.735958 5.331369 12.482962 5.329614 32 H 2.100616 2.150657 6.333922 9.546128 1.081664 33 H 3.230938 2.150396 6.103611 12.181199 3.146720 34 H 3.242439 4.990792 1.872158 8.084276 4.356820 35 H 5.084435 6.085376 3.317765 10.924915 6.119031 36 H 6.859353 8.892604 3.348997 7.722078 8.169178 37 H 6.822576 9.040816 4.065996 5.637479 8.038260 38 H 7.993615 10.234021 5.828131 3.490046 9.040013 39 H 6.579082 8.604958 4.881073 3.490969 7.419519 40 H 5.108894 7.160888 2.511428 5.648299 6.178926 41 H 4.072660 4.328644 4.902458 10.587079 4.387744 42 H 6.988601 5.960197 8.262368 14.807794 6.902774 43 H 6.628594 5.918281 7.425753 14.614156 6.840142 44 H 3.262603 3.967651 4.052728 10.891574 4.125043 45 H 2.527131 4.201038 2.745381 9.134489 3.762446 46 H 5.590982 6.852747 2.959204 9.580341 6.575514 47 H 6.617593 7.836829 3.472905 10.541613 7.684862 48 H 6.029068 6.810071 4.157571 11.271067 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324481 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732622 4.781335 3.914692 4.691860 18 C 6.619164 4.331641 4.226600 3.661971 4.345315 19 C 10.280009 8.883220 8.850714 8.889018 9.228096 20 C 7.320516 5.299248 5.225588 4.916120 5.463737 21 C 8.294832 6.323233 6.462147 6.129668 6.763791 22 C 9.165997 7.399239 7.522842 7.323900 7.872013 23 C 9.168616 7.597674 7.555123 7.514638 7.902954 24 C 8.297127 6.772461 6.532915 6.569593 6.831168 25 C 7.330935 5.582331 5.284272 5.209799 5.523565 26 C 3.187112 2.502821 1.520209 2.534754 3.001413 27 C 3.557221 3.558733 2.529371 3.631770 3.688144 28 C 4.185279 4.691553 3.804255 4.784200 4.697721 29 C 4.494319 5.048778 4.347008 5.135725 5.138223 30 C 4.200987 4.366717 3.844401 4.425719 4.666319 31 C 3.552321 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157570 6.595694 7.552473 33 H 1.080664 2.847657 3.526288 4.801459 5.821265 34 H 4.363936 2.663325 1.921354 2.472348 3.049197 35 H 4.863319 2.745128 2.170149 1.093048 2.158218 36 H 8.081002 5.685932 5.840161 4.953271 5.697671 37 H 8.534438 6.468492 6.753696 6.299225 7.052522 38 H 9.997463 8.253921 8.482769 8.257871 8.857808 39 H 8.553733 7.242082 6.880411 7.045113 7.164651 40 H 6.797387 5.117033 4.578726 4.582204 4.736071 41 H 3.863140 3.802525 2.722930 3.875164 3.838188 42 H 5.318340 6.093922 5.431328 6.189489 6.109567 43 H 4.864539 5.049448 4.694522 5.099555 5.379721 44 H 2.728051 1.090511 2.193499 2.811299 4.225937 45 H 3.309931 1.091117 2.181709 2.753113 4.188102 46 H 5.988099 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705162 27 C 4.868796 7.214355 6.516003 10.419266 7.308581 28 C 6.129115 8.515602 7.875303 11.751344 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201853 7.933826 12.641747 9.044878 31 C 4.513986 6.830121 6.574572 11.406492 7.713098 32 H 6.758204 7.926006 7.030297 8.799292 7.104421 33 H 5.676932 7.564197 7.156227 11.192500 8.008393 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746885 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673439 3.409759 40 H 3.766929 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359467 5.080257 4.953300 9.799773 6.063469 45 H 2.558972 3.872420 3.486081 8.044669 4.415517 46 H 2.756285 4.797808 4.168874 8.518050 5.050301 47 H 2.702953 4.532688 4.421025 9.433055 5.596886 48 H 3.435156 5.726853 5.396925 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968041 8.999725 8.949292 7.849504 6.649626 27 C 8.627095 9.520722 9.268773 8.057573 6.989293 28 C 10.013393 10.905031 10.627665 9.395684 8.354493 29 C 10.780259 11.773033 11.622380 10.444189 9.319610 30 C 10.267467 11.363595 11.376932 10.291419 9.073727 31 C 8.911887 10.034659 10.110803 9.076645 7.824019 32 H 7.863993 8.295876 8.019366 7.269266 6.781678 33 H 9.012503 9.970226 10.029812 9.139152 8.090570 34 H 5.029993 5.920675 5.768064 4.661261 3.470915 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940037 4.261527 5.278852 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174453 8.951752 8.568087 7.305823 6.341264 42 H 11.858830 12.839145 12.658993 11.460993 10.359966 43 H 11.003274 12.152281 12.248431 11.207975 9.956716 44 H 7.009056 8.164361 8.485002 7.726745 6.498022 45 H 5.334291 6.431843 6.740009 6.042415 4.861743 46 H 6.414794 7.393735 7.255772 6.089328 4.862000 47 H 6.811157 7.960481 8.092413 7.110149 5.798329 48 H 7.818127 8.910504 8.888993 7.764529 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507803 5.412870 6.188484 6.973907 7.048324 33 H 3.029071 3.507927 3.875420 3.858522 3.417130 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009086 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199509 37 H 8.272398 9.073494 10.446870 11.099652 10.461901 38 H 9.975346 10.539767 11.925062 12.764339 12.310604 39 H 8.075386 8.097062 9.379255 10.520249 10.510305 40 H 5.840376 6.067550 7.410603 8.422283 8.265230 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465143 5.683979 6.108593 5.413742 46 H 3.330045 3.685511 4.786135 5.491305 5.257800 47 H 4.009230 4.748970 5.679648 6.002520 5.433622 48 H 2.665099 3.207606 3.966961 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364430 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428308 4.984708 4.935534 0.000000 35 H 2.822148 7.099985 4.714207 3.478505 0.000000 36 H 7.829291 8.731033 8.488450 5.171717 5.219331 37 H 9.082441 8.324440 9.186763 5.558886 6.815409 38 H 10.966882 9.044754 10.806499 6.942942 8.936763 39 H 9.374382 7.322361 9.420290 4.961568 8.060689 40 H 7.073823 6.434479 7.515096 2.703121 5.604240 41 H 3.371245 5.058011 4.092941 3.176184 4.531397 42 H 3.392061 7.731118 4.620586 6.934213 6.071460 43 H 2.137768 7.852820 3.940828 6.552823 4.572770 44 H 2.797186 5.163289 2.684560 3.641789 2.565136 45 H 4.096344 4.613384 3.793159 2.552760 3.055514 46 H 4.260150 7.309917 6.158285 2.615800 3.063792 47 H 4.433394 8.529696 6.745950 3.862675 2.517371 48 H 3.079701 7.765105 5.621457 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302251 4.962770 2.477763 0.000000 41 H 8.185554 8.732163 9.991812 7.243492 5.377650 42 H 11.087140 12.184176 13.834932 11.494825 9.443016 43 H 9.714825 11.114501 13.068582 11.478640 9.188308 44 H 5.966185 7.011676 8.965342 8.253338 6.074623 45 H 4.771195 5.428218 7.243915 6.627300 4.575062 46 H 5.814042 6.860934 8.424834 6.308796 3.967872 47 H 5.432706 7.011882 8.900532 7.515453 5.117095 48 H 6.732086 8.111672 9.907497 8.018167 5.634704 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509635 0.000000 45 H 4.539720 7.164218 6.067572 1.773178 0.000000 46 H 3.523854 6.455230 6.092837 4.758844 4.400455 47 H 4.916989 6.925778 6.014493 4.911587 4.844831 48 H 3.563050 5.188489 4.586297 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715905800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171847018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 6.37D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000181 -0.000003083 -0.000001839 2 9 -0.000000474 -0.000001622 -0.000000984 3 9 0.000002203 0.000002632 0.000001244 4 8 0.000000646 0.000000820 0.000000137 5 7 -0.000002388 0.000001082 0.000000861 6 7 -0.000001863 0.000001048 0.000001108 7 7 -0.000002933 0.000002167 0.000001977 8 7 0.000000393 -0.000000949 -0.000000656 9 7 0.000000057 0.000001975 0.000001166 10 6 -0.000002732 0.000002481 0.000002094 11 6 -0.000002226 0.000000903 0.000001041 12 6 -0.000001515 -0.000000483 0.000000032 13 6 0.000000297 -0.000000051 -0.000000161 14 6 0.000000728 -0.000001329 -0.000000930 15 6 0.000002314 -0.000001011 -0.000001026 16 6 0.000000268 -0.000001649 -0.000001169 17 6 -0.000000462 -0.000002480 -0.000001660 18 6 0.000000013 -0.000001394 -0.000000763 19 6 0.000000268 0.000001332 0.000000983 20 6 0.000000030 -0.000000690 -0.000000347 21 6 -0.000000750 -0.000000994 -0.000000685 22 6 -0.000000550 -0.000000454 -0.000000163 23 6 -0.000000064 0.000000727 0.000000492 24 6 0.000000770 0.000001089 0.000000495 25 6 0.000000749 0.000000366 0.000000089 26 6 0.000000500 0.000000226 0.000000112 27 6 0.000001300 0.000001245 0.000000511 28 6 0.000001273 0.000001618 0.000000917 29 6 0.000001167 0.000000876 0.000000304 30 6 0.000000556 -0.000000242 -0.000000245 31 6 0.000000027 -0.000000440 -0.000000313 32 1 -0.000003018 0.000003065 0.000002467 33 1 -0.000002296 0.000000692 0.000000885 34 1 0.000000628 0.000000314 0.000000357 35 1 0.000000307 -0.000001966 -0.000001341 36 1 -0.000000614 -0.000003164 -0.000001882 37 1 -0.000001290 -0.000001868 -0.000000982 38 1 -0.000001228 -0.000000682 -0.000000207 39 1 0.000001373 0.000001900 0.000000985 40 1 0.000001306 0.000000716 0.000000176 41 1 0.000001451 0.000001842 0.000000930 42 1 0.000001355 0.000001153 0.000000520 43 1 0.000000138 -0.000000808 -0.000000533 44 1 -0.000001850 -0.000001010 -0.000000390 45 1 -0.000001722 -0.000000559 -0.000000008 46 1 0.000002720 -0.000000434 -0.000000771 47 1 0.000002715 -0.000001955 -0.000001736 48 1 0.000002603 -0.000000949 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 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 0.000000254 RMS 0.000000060 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.73D-11 DEPred=-2.01D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.12236031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94408 0.00000 0.00000 0.00002 0.00002 0.94410 D31 3.06640 0.00000 0.00000 0.00002 0.00002 3.06642 D32 -1.10370 0.00000 0.00000 0.00002 0.00002 -1.10368 D33 3.06501 -0.00000 0.00000 0.00001 0.00001 3.06502 D34 -1.09587 0.00000 0.00000 0.00002 0.00002 -1.09585 D35 1.01722 0.00000 0.00000 0.00002 0.00002 1.01724 D36 -1.11996 -0.00000 0.00000 0.00001 0.00001 -1.11995 D37 1.00235 0.00000 0.00000 0.00002 0.00002 1.00237 D38 3.11544 0.00000 0.00000 0.00002 0.00002 3.11546 D39 -1.04035 0.00000 0.00000 0.00000 0.00000 -1.04035 D40 1.07900 0.00000 0.00000 0.00000 0.00000 1.07900 D41 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D42 3.12869 -0.00000 0.00000 0.00000 0.00000 3.12869 D43 -1.03514 0.00000 0.00000 -0.00000 -0.00000 -1.03514 D44 1.03102 -0.00000 0.00000 0.00000 0.00000 1.03102 D45 1.03268 0.00000 0.00000 0.00000 0.00000 1.03268 D46 -3.13116 0.00000 0.00000 0.00000 0.00000 -3.13116 D47 -1.06499 0.00000 0.00000 0.00000 0.00000 -1.06499 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.306013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706142 2 9 0 -2.014573 10.796673 2.824238 3 9 0 2.463417 9.476740 0.054009 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083134 11.159731 5.095707 6 7 0 2.108411 10.875179 5.925182 7 7 0 2.701496 12.489254 4.454479 8 7 0 -0.529410 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912755 10 6 0 3.051153 11.699307 5.502493 11 6 0 1.454729 12.114443 4.224615 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447254 16 6 0 -1.519661 7.874142 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888156 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316316 10.349437 24 6 0 2.251950 5.351325 8.964667 25 6 0 1.295235 5.915004 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033176 28 6 0 1.350296 9.800758 0.738577 29 6 0 0.393821 10.599938 0.128342 30 6 0 -0.749689 10.926430 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024245 11.735318 5.973439 33 1 0 0.793843 12.501170 3.462048 34 1 0 0.850299 7.942212 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104310 8.979503 37 1 0 -0.985693 6.852005 10.484583 38 1 0 0.697517 5.832672 11.965098 39 1 0 3.163967 4.934997 8.549189 40 1 0 1.454676 5.937267 7.061542 41 1 0 1.972486 8.706368 2.480785 42 1 0 0.542984 10.955984 -0.885294 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974825 11.057146 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858390 5.491480 2.827693 0.000000 6 N 5.917578 5.159556 6.045852 3.047680 1.349144 7 N 7.604052 5.269139 5.338169 4.416149 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351263 9 N 9.344871 12.619550 13.023931 8.918961 10.073619 10 C 7.198126 5.800808 5.913646 3.990306 2.080797 11 C 6.559099 3.966564 5.036752 3.752925 1.344753 12 C 4.052493 3.005828 5.794334 2.422953 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803039 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184145 11.505255 12.134856 7.886119 9.076860 20 C 3.979980 7.583739 9.424504 4.683722 5.987632 21 C 4.700483 8.667654 10.763172 5.996311 6.959429 22 C 6.075093 9.888158 11.540051 6.874731 7.861844 23 C 6.759627 10.151787 11.112554 6.676677 7.915331 24 C 6.290318 9.249860 9.821588 5.529572 7.076197 25 C 4.973019 7.936086 8.907327 4.400387 6.065041 26 C 5.254782 2.375997 3.627857 2.357634 2.958361 27 C 6.423555 3.626454 2.351176 2.647216 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571953 29 C 7.848390 3.620348 2.355913 4.946492 5.046111 30 C 6.926492 2.346925 3.614112 4.796912 4.628832 31 C 5.593850 1.355670 4.073099 3.684499 3.622580 32 H 7.992793 6.875016 6.525106 4.707907 3.122795 33 H 6.729541 3.346538 4.852770 4.245518 2.133539 34 H 4.077373 4.769268 5.746956 0.978828 3.236111 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214322 10.600179 6.001775 6.792885 37 H 4.426914 8.677551 11.295241 6.500008 7.202536 38 H 6.776696 10.749514 12.580607 7.893524 8.701424 39 H 7.115673 9.692863 9.658483 5.725151 7.416449 40 H 4.911194 7.321494 7.915235 3.567411 5.592556 41 H 6.561701 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008797 43 H 7.368381 2.559783 4.514116 5.766953 5.365657 44 H 4.108955 2.313026 6.127859 3.364893 2.072417 45 H 3.472621 3.844579 6.735666 2.717856 2.046437 46 H 4.221857 4.646646 5.538276 2.603945 5.144014 47 H 3.518549 4.379373 6.626897 3.933198 5.938422 48 H 4.646044 3.475285 4.927549 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389151 0.000000 9 N 9.080909 11.158415 7.616915 0.000000 10 C 1.321595 1.358164 5.708388 9.846285 0.000000 11 C 2.203407 1.322025 5.621241 11.238241 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268513 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704366 6.833219 3.156384 10.327387 6.707124 16 C 4.710076 6.397480 1.304278 8.879968 5.967638 17 C 5.995491 8.000930 2.305009 7.760191 7.315960 18 C 5.206149 7.320042 1.376169 6.856137 6.510293 19 C 8.151396 10.288453 6.471240 1.163345 9.003697 20 C 5.573503 7.803290 2.454856 5.389480 6.795819 21 C 6.460446 8.717498 3.724406 4.831534 7.646257 22 C 7.173288 9.427702 4.867728 3.509034 8.248524 23 C 7.104959 9.308400 5.075074 2.592286 8.078912 24 C 6.306508 8.455408 4.238822 3.509326 7.274768 25 C 5.490397 7.664128 2.858258 4.832229 6.592982 26 C 3.957611 4.230523 4.394417 11.253335 4.541633 27 C 4.286465 4.257657 5.157167 11.402652 4.592789 28 C 5.350699 4.781389 6.512092 12.711643 5.402989 29 C 6.051358 5.254555 7.186048 13.809894 6.095205 30 C 5.823449 5.228175 6.663108 13.695449 6.055948 31 C 4.846469 4.735923 5.331370 12.482959 5.329574 32 H 2.100616 2.150656 6.333965 9.546222 1.081664 33 H 3.230938 2.150395 6.103626 12.181239 3.146720 34 H 3.242449 4.990830 1.872160 8.084271 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859383 8.892611 3.348997 7.722076 8.169206 37 H 6.822576 9.040802 4.065991 5.637480 8.038263 38 H 7.993628 10.234032 5.828127 3.490047 9.040037 39 H 6.579163 8.605076 4.881075 3.490968 7.419635 40 H 5.108979 7.160997 2.511432 5.648299 6.179035 41 H 4.072602 4.328643 4.902459 10.587070 4.387701 42 H 6.988538 5.960140 8.262370 14.807787 6.902699 43 H 6.628554 5.918224 7.425753 14.614153 6.840087 44 H 3.262610 3.967644 4.052720 10.891571 4.125043 45 H 2.527144 4.201040 2.745388 9.134485 3.762454 46 H 5.590973 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029048 6.810065 4.157567 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732612 4.781331 3.914692 4.691865 18 C 6.619177 4.331637 4.226597 3.661970 4.345315 19 C 10.280053 8.883221 8.850711 8.889015 9.228089 20 C 7.320540 5.299246 5.225585 4.916118 5.463734 21 C 8.294830 6.323212 6.462133 6.129663 6.763791 22 C 9.166006 7.399223 7.522830 7.323895 7.872012 23 C 9.168655 7.597675 7.555120 7.514635 7.902948 24 C 8.297194 6.772478 6.532922 6.569592 6.831157 25 C 7.330998 5.582350 5.284281 5.209799 5.523554 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558727 2.529371 3.631775 3.688152 28 C 4.185272 4.691546 3.804254 4.784205 4.697731 29 C 4.494297 5.048773 4.347008 5.135729 5.138231 30 C 4.200957 4.366715 3.844401 4.425721 4.666322 31 C 3.552298 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595697 7.552469 33 H 1.080664 2.847655 3.526307 4.801459 5.821275 34 H 4.363971 2.663330 1.921356 2.472350 3.049195 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697678 37 H 8.534408 6.468455 6.753673 6.299217 7.052526 38 H 9.997455 8.253895 8.482752 8.257865 8.857809 39 H 8.553823 7.242112 6.880426 7.045114 7.164636 40 H 6.797475 5.117070 4.578748 4.582206 4.736054 41 H 3.863158 3.802517 2.722929 3.875170 3.838198 42 H 5.318315 6.093917 5.431328 6.189493 6.109575 43 H 4.864501 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988115 4.210843 2.772346 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850546 6.217406 5.715644 10.202176 6.705159 27 C 4.868799 7.214355 6.516002 10.419259 7.308579 28 C 6.129118 8.515602 7.875303 11.751336 8.693167 29 C 6.577128 8.977049 8.524010 12.809451 9.495016 30 C 5.864772 8.201851 7.933824 12.641743 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758230 7.926047 7.030348 8.799384 7.104488 33 H 5.676929 7.564177 7.156228 11.192537 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647087 6.839882 42 H 7.644925 10.048568 9.603979 13.824587 10.567637 43 H 6.510054 8.765633 8.639021 13.542157 9.826065 44 H 3.359453 5.080233 4.953284 9.799769 6.063457 45 H 2.558980 3.872416 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050297 47 H 2.702955 4.532699 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520708 9.268767 8.057579 6.989301 28 C 10.013378 10.905017 10.627659 9.395690 8.354502 29 C 10.780246 11.773019 11.622376 10.444195 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073734 31 C 8.911875 10.034648 10.110800 9.076652 7.824027 32 H 7.864038 8.295933 8.019453 7.269377 6.781780 33 H 9.012489 9.970224 10.029843 9.139211 8.090624 34 H 5.029980 5.920664 5.768060 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174438 8.951736 8.568080 7.305829 6.341273 42 H 11.858816 12.839131 12.658988 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334268 6.431823 6.740005 6.042429 4.861760 46 H 6.414794 7.393733 7.255764 6.089313 4.861986 47 H 6.811165 7.960486 8.092407 7.110133 5.798313 48 H 7.818126 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507764 5.412808 6.188401 6.973825 7.048258 33 H 3.029094 3.507969 3.875456 3.858536 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761831 4.048047 5.009091 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073471 10.446847 11.099630 10.461880 38 H 9.975328 10.539746 11.925041 12.764319 12.310586 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685521 4.786146 5.491313 5.257803 47 H 4.009233 4.748978 5.679659 6.002529 5.433625 48 H 2.665100 3.207615 3.966973 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364385 0.000000 33 H 2.966279 4.162824 0.000000 34 H 4.428310 4.984732 4.935572 0.000000 35 H 2.822148 7.099982 4.714188 3.478508 0.000000 36 H 7.829288 8.731076 8.488423 5.171716 5.219332 37 H 9.082420 8.324460 9.186719 5.558867 6.815402 38 H 10.966865 9.044796 10.806479 6.942926 8.936758 39 H 9.374396 7.322496 9.420375 4.961582 8.060692 40 H 7.073841 6.434598 7.515177 2.703148 5.604243 41 H 3.371245 5.057953 4.092994 3.176181 4.531401 42 H 3.392061 7.731026 4.620597 6.934213 6.071464 43 H 2.137768 7.852756 3.940803 6.552824 4.572770 44 H 2.797190 5.163291 2.684540 3.641789 2.565126 45 H 4.096349 4.613395 3.793150 2.552762 3.055527 46 H 4.260150 7.309916 6.158310 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862674 2.517371 48 H 3.079700 7.765084 5.621468 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991790 7.243507 5.377674 42 H 11.087141 12.184154 13.834912 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478653 9.188323 44 H 5.966160 7.011630 8.965309 8.253361 6.074649 45 H 4.771188 5.428179 7.243886 6.627325 4.575097 46 H 5.814048 6.860939 8.424834 6.308777 3.967849 47 H 5.432719 7.011899 8.900542 7.515430 5.117066 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509640 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455239 6.092838 4.758836 4.400457 47 H 4.916999 6.925788 6.014494 4.911577 4.844840 48 H 3.563060 5.188499 4.586298 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718271836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174212373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.11D-15 for 1380. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2434 1403. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000207 -0.000002970 -0.000001902 2 9 -0.000000554 -0.000001546 -0.000000840 3 9 0.000002005 0.000002657 0.000001371 4 8 0.000000610 0.000000677 0.000000582 5 7 -0.000001787 0.000000182 0.000000787 6 7 -0.000002609 0.000001801 0.000001591 7 7 -0.000002651 0.000002039 0.000001980 8 7 0.000000571 -0.000000851 -0.000000649 9 7 0.000000188 0.000001936 0.000001284 10 6 -0.000002658 0.000002282 0.000001627 11 6 -0.000002430 0.000001497 0.000001256 12 6 -0.000001371 -0.000000252 0.000000030 13 6 -0.000000000 -0.000000294 -0.000000062 14 6 0.000000794 -0.000001277 -0.000001003 15 6 0.000002281 -0.000001271 -0.000001266 16 6 0.000000385 -0.000001554 -0.000001067 17 6 -0.000000299 -0.000002611 -0.000001477 18 6 -0.000000064 -0.000001387 -0.000000969 19 6 -0.000000060 0.000001436 0.000000752 20 6 0.000000024 -0.000000680 -0.000000512 21 6 -0.000000664 -0.000001133 -0.000000403 22 6 -0.000000807 -0.000000331 -0.000000107 23 6 0.000000234 0.000000634 0.000000368 24 6 0.000000828 0.000001076 0.000000601 25 6 0.000000807 0.000000425 0.000000119 26 6 0.000000497 0.000000149 -0.000000049 27 6 0.000001084 0.000001285 0.000000643 28 6 0.000001687 0.000001565 0.000000556 29 6 0.000001063 0.000000870 0.000000426 30 6 0.000000375 -0.000000178 -0.000000209 31 6 0.000000287 -0.000000600 -0.000000452 32 1 -0.000003034 0.000003011 0.000002506 33 1 -0.000002334 0.000000707 0.000000815 34 1 0.000000460 0.000000599 0.000000027 35 1 0.000000396 -0.000001985 -0.000001315 36 1 -0.000000763 -0.000003135 -0.000001904 37 1 -0.000001299 -0.000001919 -0.000000971 38 1 -0.000001245 -0.000000704 -0.000000225 39 1 0.000001370 0.000001938 0.000000959 40 1 0.000001341 0.000000687 0.000000227 41 1 0.000001462 0.000001854 0.000000905 42 1 0.000001384 0.000001160 0.000000461 43 1 0.000000181 -0.000000803 -0.000000546 44 1 -0.000001815 -0.000001022 -0.000000253 45 1 -0.000001694 -0.000000702 -0.000000154 46 1 0.000002702 -0.000000421 -0.000000758 47 1 0.000002738 -0.000001891 -0.000001710 48 1 0.000002591 -0.000000953 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 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 0.000000262 RMS 0.000000060 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 1.09D-11 DEPred=-2.31D-11 R=-4.73D-01 Trust test=-4.73D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.95787573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14208 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01007 0.00000 0.00000 0.00001 0.00001 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55482 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54003 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.601487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984127 6.706137 2 9 0 -2.014575 10.796684 2.824240 3 9 0 2.463394 9.476724 0.053990 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083142 11.159722 5.095716 6 7 0 2.108396 10.875175 5.925221 7 7 0 2.701535 12.489217 4.454504 8 7 0 -0.529407 7.361513 6.476528 9 7 0 3.815047 4.264655 11.912758 10 6 0 3.051158 11.699283 5.502539 11 6 0 1.454767 12.114418 4.224618 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204674 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376578 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201431 7.296644 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736830 11.211174 20 6 0 0.111806 6.450762 8.664152 21 6 0 -0.089850 6.417445 10.052384 22 6 0 0.857292 5.853076 10.892010 23 6 0 2.034610 5.316329 10.349438 24 6 0 2.251970 5.351362 8.964670 25 6 0 1.295252 5.915038 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323684 2.033164 28 6 0 1.350278 9.800750 0.738563 29 6 0 0.393803 10.599931 0.128331 30 6 0 -0.749701 10.926431 0.851598 31 6 0 -0.894282 10.448271 2.144982 32 1 0 4.024239 11.735290 5.973507 33 1 0 0.793903 12.501140 3.462031 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956609 4.125285 36 1 0 -2.739560 7.104300 8.979496 37 1 0 -0.985715 6.851962 10.484577 38 1 0 0.697497 5.832637 11.965092 39 1 0 3.163997 4.935056 8.549195 40 1 0 1.454704 5.937318 7.061546 41 1 0 1.972473 8.706360 2.480770 42 1 0 0.542963 10.955975 -0.885306 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974817 11.057160 4.873904 45 1 0 -0.276675 10.078846 6.177615 46 1 0 -0.498257 6.482903 3.650938 47 1 0 -2.273624 6.494580 3.601255 48 1 0 -1.346447 7.412667 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858400 5.491501 2.827682 0.000000 6 N 5.917560 5.159567 6.045912 3.047688 1.349144 7 N 7.604055 5.269167 5.338197 4.416124 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351247 9 N 9.344871 12.619550 13.023940 8.918964 10.073595 10 C 7.198114 5.800829 5.913706 3.990297 2.080796 11 C 6.559110 3.966588 5.036755 3.752899 1.344753 12 C 4.052500 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803044 5.648896 2.946743 5.025111 16 C 1.735309 4.200126 7.172804 2.922510 4.250358 17 C 1.714951 6.302189 9.520447 4.940417 5.874491 18 C 2.541750 6.310325 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886121 9.076837 20 C 3.979980 7.583739 9.424506 4.683724 5.987615 21 C 4.700482 8.667662 10.763184 5.996321 6.959430 22 C 6.075092 9.888164 11.540064 6.874741 7.861840 23 C 6.759628 10.151787 11.112560 6.676680 7.915309 24 C 6.290320 9.249854 9.821585 5.529565 7.076157 25 C 4.973021 7.936080 8.907321 4.400378 6.065002 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572777 28 C 7.602477 4.082177 1.346350 4.033660 4.571974 29 C 7.848388 3.620348 2.355913 4.946494 5.046133 30 C 6.926492 2.346925 3.614112 4.796913 4.628852 31 C 5.593852 1.355670 4.073099 3.684500 3.622596 32 H 7.992772 6.875037 6.525185 4.707904 3.122795 33 H 6.729565 3.346565 4.852734 4.245483 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236094 35 H 2.858916 2.265076 6.244356 3.361191 4.105575 36 H 2.451071 7.214324 10.600179 6.001777 6.792882 37 H 4.426912 8.677565 11.295259 6.500025 7.202554 38 H 6.776694 10.749524 12.580625 7.893537 8.701430 39 H 7.115675 9.692852 9.658473 5.725138 7.416396 40 H 4.911198 7.321482 7.915219 3.567389 5.592499 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008821 43 H 7.368382 2.559783 4.514116 5.766954 5.365678 44 H 4.108975 2.313021 6.127858 3.364892 2.072418 45 H 3.472618 3.844569 6.735674 2.717858 2.046436 46 H 4.221851 4.646650 5.538265 2.603948 5.144011 47 H 3.518539 4.379378 6.626885 3.933199 5.938421 48 H 4.646038 3.475291 4.927537 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428065 6.389124 0.000000 9 N 9.080872 11.158355 7.616916 0.000000 10 C 1.321595 1.358164 5.708357 9.846224 0.000000 11 C 2.203407 1.322025 5.621223 11.238203 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833216 3.156387 10.327393 6.707127 16 C 4.710059 6.397469 1.304278 8.879969 5.967621 17 C 5.995465 8.000919 2.305009 7.760191 7.315935 18 C 5.206120 7.320018 1.376169 6.856137 6.510259 19 C 8.151358 10.288396 6.471241 1.163345 9.003638 20 C 5.573468 7.803254 2.454857 5.389480 6.795775 21 C 6.460427 8.717483 3.724409 4.831533 7.646230 22 C 7.173265 9.427677 4.867731 3.509034 8.248490 23 C 7.104921 9.308348 5.075075 2.592286 8.078855 24 C 6.306455 8.455334 4.238822 3.509326 7.274692 25 C 5.490343 7.664060 2.858257 4.832229 6.592911 26 C 3.957641 4.230537 4.394417 11.253339 4.541660 27 C 4.286511 4.257671 5.157167 11.402659 4.592829 28 C 5.350753 4.781419 6.512091 12.711651 5.403044 29 C 6.051406 5.254597 7.186047 13.809900 6.095261 30 C 5.823486 5.228217 6.663107 13.695453 6.055995 31 C 4.846497 4.735953 5.331369 12.482962 5.329607 32 H 2.100616 2.150656 6.333929 9.546144 1.081663 33 H 3.230938 2.150396 6.103614 12.181206 3.146720 34 H 3.242441 4.990798 1.872158 8.084276 4.356824 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859356 8.892604 3.348997 7.722078 8.169181 37 H 6.822572 9.040809 4.065995 5.637479 8.038256 38 H 7.993614 10.234020 5.828130 3.490046 9.040014 39 H 6.579099 8.604981 4.881073 3.490969 7.419542 40 H 5.108912 7.160910 2.511429 5.648299 6.178949 41 H 4.072650 4.328644 4.902458 10.587078 4.387736 42 H 6.988590 5.960187 8.262369 14.807793 6.902761 43 H 6.628587 5.918272 7.425753 14.614156 6.840133 44 H 3.262604 3.967650 4.052727 10.891574 4.125043 45 H 2.527133 4.201039 2.745382 9.134488 3.762447 46 H 5.590980 6.852751 2.959203 9.580338 6.575514 47 H 6.617593 7.836830 3.472904 10.541611 7.684862 48 H 6.029064 6.810070 4.157570 11.271064 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732619 4.781334 3.914692 4.691861 18 C 6.619166 4.331639 4.226599 3.661971 4.345315 19 C 10.280017 8.883220 8.850714 8.889018 9.228094 20 C 7.320520 5.299247 5.225587 4.916120 5.463737 21 C 8.294830 6.323228 6.462144 6.129667 6.763791 22 C 9.165997 7.399235 7.522839 7.323899 7.872013 23 C 9.168623 7.597674 7.555122 7.514638 7.902953 24 C 8.297141 6.772465 6.532917 6.569593 6.831166 25 C 7.330948 5.582335 5.284274 5.209799 5.523562 26 C 3.187113 2.502820 1.520209 2.534754 3.001413 27 C 3.557223 3.558732 2.529371 3.631771 3.688146 28 C 4.185279 4.691551 3.804255 4.784201 4.697723 29 C 4.494316 5.048777 4.347008 5.135726 5.138225 30 C 4.200983 4.366716 3.844401 4.425720 4.666320 31 C 3.552318 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595694 7.552472 33 H 1.080664 2.847657 3.526292 4.801459 5.821268 34 H 4.363943 2.663326 1.921355 2.472348 3.049196 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685928 5.840159 4.953271 5.697672 37 H 8.534429 6.468483 6.753691 6.299223 7.052523 38 H 9.997458 8.253914 8.482765 8.257870 8.857808 39 H 8.553752 7.242090 6.880415 7.045114 7.164648 40 H 6.797406 5.117042 4.578731 4.582205 4.736067 41 H 3.863144 3.802523 2.722930 3.875165 3.838190 42 H 5.318337 6.093921 5.431328 6.189490 6.109569 43 H 4.864533 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753114 4.188103 46 H 5.988103 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758208 7.926012 7.030305 8.799307 7.104432 33 H 5.676931 7.564192 7.156227 11.192507 8.008396 34 H 2.412848 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359464 5.080251 4.953297 9.799773 6.063467 45 H 2.558972 3.872418 3.486080 8.044669 4.415516 46 H 2.756285 4.797810 4.168874 8.518048 5.050300 47 H 2.702954 4.532691 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999723 8.949291 7.849506 6.649629 27 C 8.627092 9.520719 9.268772 8.057575 6.989295 28 C 10.013390 10.905029 10.627664 9.395686 8.354496 29 C 10.780256 11.773030 11.622380 10.444191 9.319612 30 C 10.267464 11.363592 11.376932 10.291421 9.073729 31 C 8.911884 10.034657 10.110803 9.076647 7.824021 32 H 7.863997 8.295883 8.019380 7.269287 6.781697 33 H 9.012498 9.970224 10.029817 9.139164 8.090581 34 H 5.029990 5.920673 5.768064 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290405 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174451 8.951749 8.568086 7.305825 6.341267 42 H 11.858827 12.839142 12.658992 11.460995 10.359968 43 H 11.003271 12.152278 12.248430 11.207977 9.956718 44 H 7.009049 8.164356 8.485001 7.726748 6.498025 45 H 5.334285 6.431838 6.740008 6.042419 4.861747 46 H 6.414794 7.393735 7.255770 6.089324 4.861996 47 H 6.811159 7.960482 8.092412 7.110145 5.798325 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507796 5.412859 6.188469 6.973893 7.048312 33 H 3.029077 3.507936 3.875427 3.858526 3.417130 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272393 9.073489 10.446865 11.099647 10.461896 38 H 9.975342 10.539763 11.925058 12.764334 12.310600 39 H 8.075390 8.097066 9.379260 10.520253 10.510309 40 H 5.840381 6.067556 7.410609 8.422288 8.265235 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685514 4.786138 5.491307 5.257801 47 H 4.009231 4.748971 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364422 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984711 4.935541 0.000000 35 H 2.822147 7.099984 4.714204 3.478505 0.000000 36 H 7.829290 8.731038 8.488444 5.171716 5.219331 37 H 9.082436 8.324439 9.186752 5.558882 6.815408 38 H 10.966878 9.044757 10.806493 6.942938 8.936762 39 H 9.374386 7.322388 9.420308 4.961572 8.060690 40 H 7.073828 6.434503 7.515114 2.703128 5.604241 41 H 3.371245 5.058000 4.092951 3.176184 4.531398 42 H 3.392061 7.731102 4.620589 6.934214 6.071461 43 H 2.137768 7.852809 3.940825 6.552823 4.572770 44 H 2.797186 5.163289 2.684556 3.641789 2.565135 45 H 4.096345 4.613386 3.793157 2.552761 3.055516 46 H 4.260151 7.309916 6.158291 2.615799 3.063792 47 H 4.433395 8.529696 6.745952 3.862675 2.517371 48 H 3.079701 7.765100 5.621461 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732158 9.991807 7.243496 5.377656 42 H 11.087140 12.184171 13.834927 11.494829 9.443021 43 H 9.714823 11.114496 13.068578 11.478644 9.188312 44 H 5.966180 7.011665 8.965334 8.253344 6.074630 45 H 4.771192 5.428208 7.243908 6.627306 4.575070 46 H 5.814043 6.860935 8.424834 6.308791 3.967866 47 H 5.432709 7.011887 8.900534 7.515448 5.117088 48 H 6.732088 8.111672 9.907497 8.018163 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509635 0.000000 45 H 4.539718 7.164218 6.067572 1.773178 0.000000 46 H 3.523857 6.455233 6.092838 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911585 4.844833 48 H 3.563052 5.188491 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716249549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172190674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -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 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2615 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3368 640. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000225 -0.000003054 -0.000001879 2 9 -0.000000469 -0.000001619 -0.000000988 3 9 0.000002200 0.000002629 0.000001244 4 8 0.000000637 0.000000822 0.000000189 5 7 -0.000002209 0.000001201 0.000000861 6 7 -0.000001957 0.000001049 0.000001088 7 7 -0.000003033 0.000002303 0.000001870 8 7 0.000000331 -0.000000939 -0.000000640 9 7 0.000000072 0.000001969 0.000001180 10 6 -0.000002750 0.000002316 0.000002208 11 6 -0.000002328 0.000000789 0.000000981 12 6 -0.000001478 -0.000000424 0.000000051 13 6 0.000000234 -0.000000060 -0.000000184 14 6 0.000000736 -0.000001303 -0.000000929 15 6 0.000002308 -0.000001043 -0.000001054 16 6 0.000000345 -0.000001670 -0.000001123 17 6 -0.000000402 -0.000002507 -0.000001636 18 6 0.000000091 -0.000001395 -0.000000819 19 6 0.000000244 0.000001336 0.000000969 20 6 0.000000027 -0.000000685 -0.000000401 21 6 -0.000000716 -0.000001022 -0.000000679 22 6 -0.000000584 -0.000000434 -0.000000146 23 6 -0.000000056 0.000000732 0.000000460 24 6 0.000000762 0.000001092 0.000000491 25 6 0.000000719 0.000000389 0.000000120 26 6 0.000000524 0.000000218 0.000000089 27 6 0.000001237 0.000001253 0.000000564 28 6 0.000001303 0.000001613 0.000000889 29 6 0.000001173 0.000000873 0.000000299 30 6 0.000000514 -0.000000232 -0.000000219 31 6 0.000000074 -0.000000474 -0.000000298 32 1 -0.000002959 0.000003077 0.000002497 33 1 -0.000002245 0.000000679 0.000000924 34 1 0.000000620 0.000000342 0.000000316 35 1 0.000000323 -0.000001976 -0.000001334 36 1 -0.000000658 -0.000003163 -0.000001859 37 1 -0.000001300 -0.000001874 -0.000000970 38 1 -0.000001226 -0.000000689 -0.000000214 39 1 0.000001376 0.000001904 0.000000987 40 1 0.000001317 0.000000709 0.000000193 41 1 0.000001452 0.000001845 0.000000922 42 1 0.000001358 0.000001155 0.000000510 43 1 0.000000139 -0.000000804 -0.000000540 44 1 -0.000001836 -0.000001023 -0.000000363 45 1 -0.000001717 -0.000000577 -0.000000037 46 1 0.000002714 -0.000000430 -0.000000771 47 1 0.000002717 -0.000001950 -0.000001734 48 1 0.000002602 -0.000000952 -0.000001088 ------------------------------------------------------------------- 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 0.000000207 RMS 0.000000054 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= -3.41D-11 DEPred=-1.60D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.50893221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.508357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984133 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463416 9.476740 0.054008 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083134 11.159730 5.095707 6 7 0 2.108410 10.875180 5.925183 7 7 0 2.701497 12.489254 4.454480 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912756 10 6 0 3.051152 11.699307 5.502495 11 6 0 1.454730 12.114443 4.224614 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376572 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316316 10.349438 24 6 0 2.251951 5.351325 8.964667 25 6 0 1.295235 5.915004 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033175 28 6 0 1.350295 9.800758 0.738577 29 6 0 0.393820 10.599937 0.128342 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735319 5.973442 33 1 0 0.793845 12.501169 3.462047 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739557 7.104310 8.979503 37 1 0 -0.985693 6.852004 10.484583 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163967 4.934997 8.549190 40 1 0 1.454677 5.937267 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542983 10.955984 -0.885295 43 1 0 -1.530229 11.547963 0.425601 44 1 0 -0.974825 11.057147 4.873913 45 1 0 -0.276663 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858390 5.491481 2.827693 0.000000 6 N 5.917577 5.159556 6.045854 3.047680 1.349144 7 N 7.604052 5.269140 5.338172 4.416149 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619551 13.023932 8.918961 10.073619 10 C 7.198125 5.800809 5.913649 3.990306 2.080796 11 C 6.559099 3.966564 5.036753 3.752925 1.344753 12 C 4.052493 3.005828 5.794334 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184144 11.505255 12.134857 7.886119 9.076860 20 C 3.979980 7.583739 9.424504 4.683723 5.987632 21 C 4.700483 8.667654 10.763173 5.996311 6.959429 22 C 6.075093 9.888158 11.540052 6.874732 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915331 24 C 6.290318 9.249860 9.821589 5.529572 7.076196 25 C 4.973019 7.936086 8.907327 4.400387 6.065041 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848389 3.620348 2.355913 4.946492 5.046112 30 C 6.926492 2.346925 3.614112 4.796912 4.628832 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992792 6.875017 6.525110 4.707908 3.122795 33 H 6.729541 3.346538 4.852769 4.245516 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426914 8.677551 11.295241 6.500009 7.202536 38 H 6.776696 10.749514 12.580608 7.893524 8.701425 39 H 7.115673 9.692863 9.658484 5.725151 7.416449 40 H 4.911194 7.321494 7.915235 3.567411 5.592555 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008798 43 H 7.368380 2.559783 4.514116 5.766953 5.365658 44 H 4.108955 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844579 6.735666 2.717856 2.046437 46 H 4.221857 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379373 6.626896 3.933198 5.938422 48 H 4.646044 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389151 0.000000 9 N 9.080909 11.158414 7.616915 0.000000 10 C 1.321595 1.358164 5.708388 9.846285 0.000000 11 C 2.203407 1.322025 5.621240 11.238241 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833219 3.156384 10.327387 6.707125 16 C 4.710075 6.397479 1.304278 8.879968 5.967638 17 C 5.995490 8.000929 2.305009 7.760191 7.315959 18 C 5.206148 7.320041 1.376169 6.856137 6.510292 19 C 8.151396 10.288452 6.471240 1.163345 9.003697 20 C 5.573502 7.803289 2.454856 5.389480 6.795818 21 C 6.460446 8.717498 3.724406 4.831534 7.646256 22 C 7.173288 9.427702 4.867728 3.509034 8.248524 23 C 7.104959 9.308400 5.075074 2.592286 8.078911 24 C 6.306507 8.455407 4.238822 3.509326 7.274767 25 C 5.490396 7.664127 2.858258 4.832229 6.592981 26 C 3.957612 4.230524 4.394417 11.253336 4.541634 27 C 4.286467 4.257658 5.157167 11.402653 4.592791 28 C 5.350702 4.781390 6.512092 12.711644 5.402992 29 C 6.051359 5.254557 7.186048 13.809895 6.095207 30 C 5.823450 5.228176 6.663108 13.695450 6.055950 31 C 4.846470 4.735924 5.331370 12.482960 5.329575 32 H 2.100616 2.150656 6.333964 9.546221 1.081664 33 H 3.230938 2.150395 6.103626 12.181239 3.146720 34 H 3.242449 4.990829 1.872160 8.084272 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859382 8.892610 3.348997 7.722076 8.169204 37 H 6.822576 9.040801 4.065991 5.637480 8.038263 38 H 7.993628 10.234032 5.828127 3.490047 9.040036 39 H 6.579162 8.605075 4.881075 3.490968 7.419634 40 H 5.108978 7.160996 2.511432 5.648299 6.179034 41 H 4.072604 4.328644 4.902459 10.587071 4.387703 42 H 6.988540 5.960142 8.262370 14.807788 6.902702 43 H 6.628555 5.918226 7.425753 14.614154 6.840088 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527144 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472901 10.541605 7.684864 48 H 6.029049 6.810066 4.157567 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732612 4.781331 3.914692 4.691865 18 C 6.619177 4.331636 4.226597 3.661970 4.345315 19 C 10.280053 8.883221 8.850712 8.889016 9.228089 20 C 7.320540 5.299246 5.225585 4.916118 5.463734 21 C 8.294830 6.323212 6.462133 6.129663 6.763791 22 C 9.166006 7.399223 7.522830 7.323896 7.872012 23 C 9.168655 7.597675 7.555120 7.514636 7.902947 24 C 8.297193 6.772478 6.532923 6.569592 6.831157 25 C 7.330997 5.582350 5.284281 5.209799 5.523554 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558727 2.529371 3.631774 3.688152 28 C 4.185272 4.691546 3.804255 4.784205 4.697731 29 C 4.494297 5.048773 4.347008 5.135729 5.138231 30 C 4.200957 4.366715 3.844401 4.425721 4.666322 31 C 3.552299 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801458 5.821275 34 H 4.363970 2.663330 1.921356 2.472350 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697678 37 H 8.534408 6.468455 6.753674 6.299217 7.052526 38 H 9.997455 8.253895 8.482752 8.257865 8.857809 39 H 8.553822 7.242112 6.880427 7.045115 7.164636 40 H 6.797474 5.117070 4.578748 4.582206 4.736054 41 H 3.863158 3.802518 2.722929 3.875169 3.838198 42 H 5.318315 6.093917 5.431328 6.189493 6.109575 43 H 4.864502 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210843 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574569 11.406489 7.713096 32 H 6.758229 7.926046 7.030347 8.799383 7.104486 33 H 5.676929 7.564177 7.156228 11.192536 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359453 5.080233 4.953284 9.799769 6.063457 45 H 2.558979 3.872415 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849511 6.649635 27 C 8.627081 9.520708 9.268768 8.057580 6.989302 28 C 10.013379 10.905017 10.627660 9.395690 8.354502 29 C 10.780246 11.773020 11.622376 10.444196 9.319618 30 C 10.267454 11.363583 11.376929 10.291426 9.073735 31 C 8.911875 10.034648 10.110801 9.076652 7.824027 32 H 7.864037 8.295932 8.019452 7.269376 6.781779 33 H 9.012489 9.970224 10.029842 9.139210 8.090623 34 H 5.029981 5.920665 5.768061 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568081 7.305829 6.341273 42 H 11.858816 12.839131 12.658988 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334268 6.431823 6.740005 6.042428 4.861760 46 H 6.414794 7.393733 7.255763 6.089313 4.861986 47 H 6.811165 7.960486 8.092407 7.110133 5.798313 48 H 7.818126 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507765 5.412810 6.188404 6.973827 7.048260 33 H 3.029093 3.507968 3.875455 3.858536 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073471 10.446848 11.099630 10.461880 38 H 9.975328 10.539747 11.925041 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685521 4.786146 5.491313 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364387 0.000000 33 H 2.966279 4.162824 0.000000 34 H 4.428310 4.984732 4.935571 0.000000 35 H 2.822147 7.099983 4.714188 3.478508 0.000000 36 H 7.829288 8.731074 8.488423 5.171716 5.219332 37 H 9.082420 8.324459 9.186720 5.558868 6.815402 38 H 10.966866 9.044795 10.806480 6.942927 8.936758 39 H 9.374396 7.322495 9.420374 4.961582 8.060692 40 H 7.073841 6.434597 7.515175 2.703148 5.604243 41 H 3.371245 5.057956 4.092993 3.176182 4.531401 42 H 3.392061 7.731029 4.620596 6.934213 6.071464 43 H 2.137768 7.852758 3.940803 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565126 45 H 4.096349 4.613395 3.793151 2.552762 3.055527 46 H 4.260151 7.309917 6.158309 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862673 2.517371 48 H 3.079701 7.765085 5.621468 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991791 7.243508 5.377674 42 H 11.087141 12.184154 13.834912 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478654 9.188323 44 H 5.966160 7.011630 8.965309 8.253361 6.074649 45 H 4.771188 5.428179 7.243886 6.627324 4.575096 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432719 7.011899 8.900542 7.515430 5.117067 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455239 6.092839 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911577 4.844840 48 H 3.563060 5.188498 4.586299 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718110515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174051077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.22D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000201 -0.000002978 -0.000001884 2 9 -0.000000538 -0.000001548 -0.000000850 3 9 0.000002030 0.000002653 0.000001356 4 8 0.000000627 0.000000677 0.000000550 5 7 -0.000001875 0.000000194 0.000000735 6 7 -0.000002533 0.000001804 0.000001578 7 7 -0.000002620 0.000002005 0.000001904 8 7 0.000000547 -0.000000843 -0.000000655 9 7 0.000000173 0.000001941 0.000001268 10 6 -0.000002668 0.000002303 0.000001699 11 6 -0.000002417 0.000001507 0.000001358 12 6 -0.000001378 -0.000000301 0.000000002 13 6 0.000000009 -0.000000268 -0.000000074 14 6 0.000000794 -0.000001272 -0.000001000 15 6 0.000002280 -0.000001243 -0.000001239 16 6 0.000000377 -0.000001585 -0.000001094 17 6 -0.000000317 -0.000002602 -0.000001490 18 6 -0.000000070 -0.000001395 -0.000000931 19 6 -0.000000029 0.000001427 0.000000777 20 6 0.000000020 -0.000000679 -0.000000494 21 6 -0.000000672 -0.000001119 -0.000000435 22 6 -0.000000782 -0.000000343 -0.000000111 23 6 0.000000207 0.000000642 0.000000380 24 6 0.000000828 0.000001074 0.000000593 25 6 0.000000798 0.000000423 0.000000120 26 6 0.000000493 0.000000147 -0.000000037 27 6 0.000001118 0.000001279 0.000000621 28 6 0.000001629 0.000001574 0.000000601 29 6 0.000001082 0.000000870 0.000000409 30 6 0.000000395 -0.000000183 -0.000000213 31 6 0.000000241 -0.000000584 -0.000000442 32 1 -0.000003046 0.000003019 0.000002485 33 1 -0.000002332 0.000000714 0.000000816 34 1 0.000000482 0.000000570 0.000000062 35 1 0.000000387 -0.000001980 -0.000001318 36 1 -0.000000743 -0.000003134 -0.000001912 37 1 -0.000001295 -0.000001917 -0.000000972 38 1 -0.000001242 -0.000000703 -0.000000224 39 1 0.000001371 0.000001936 0.000000965 40 1 0.000001341 0.000000691 0.000000218 41 1 0.000001461 0.000001854 0.000000906 42 1 0.000001379 0.000001159 0.000000469 43 1 0.000000177 -0.000000804 -0.000000543 44 1 -0.000001828 -0.000001015 -0.000000271 45 1 -0.000001696 -0.000000690 -0.000000139 46 1 0.000002706 -0.000000423 -0.000000759 47 1 0.000002735 -0.000001898 -0.000001713 48 1 0.000002593 -0.000000953 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000053 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= -4.09D-12 DEPred=-1.51D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.14984387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94410 0.00000 0.00000 -0.00001 -0.00001 0.94409 D31 3.06642 -0.00000 0.00000 -0.00002 -0.00002 3.06640 D32 -1.10368 -0.00000 0.00000 -0.00002 -0.00002 -1.10369 D33 3.06502 0.00000 0.00000 -0.00001 -0.00001 3.06501 D34 -1.09585 -0.00000 0.00000 -0.00001 -0.00001 -1.09586 D35 1.01724 -0.00000 0.00000 -0.00001 -0.00001 1.01723 D36 -1.11995 0.00000 0.00000 -0.00001 -0.00001 -1.11996 D37 1.00237 -0.00000 0.00000 -0.00001 -0.00001 1.00235 D38 3.11546 -0.00000 0.00000 -0.00001 -0.00001 3.11544 D39 -1.04035 -0.00000 0.00000 -0.00000 -0.00000 -1.04035 D40 1.07900 -0.00000 0.00000 -0.00000 -0.00000 1.07900 D41 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D42 3.12869 0.00000 0.00000 -0.00000 -0.00000 3.12869 D43 -1.03514 -0.00000 0.00000 0.00000 0.00000 -1.03514 D44 1.03102 0.00000 0.00000 -0.00000 -0.00000 1.03102 D45 1.03268 -0.00000 0.00000 -0.00000 -0.00000 1.03268 D46 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13116 D47 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D84 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 -0.00000 -0.00000 -3.11525 D88 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00672 D92 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D95 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D102 0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.277407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476726 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108397 10.875176 5.925218 7 7 0 2.701530 12.489221 4.454502 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264653 11.912758 10 6 0 3.051157 11.699285 5.502535 11 6 0 1.454763 12.114421 4.224618 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736828 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417448 10.052384 22 6 0 0.857293 5.853078 10.892010 23 6 0 2.034609 5.316328 10.349438 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915033 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735293 5.973501 33 1 0 0.793897 12.501144 3.462033 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104302 8.979496 37 1 0 -0.985712 6.851968 10.484577 38 1 0 0.697500 5.832642 11.965093 39 1 0 3.163993 4.935048 8.549194 40 1 0 1.454701 5.937311 7.061545 41 1 0 1.972475 8.706361 2.480771 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530239 11.547967 0.425599 44 1 0 -0.974818 11.057158 4.873905 45 1 0 -0.276674 10.078846 6.177615 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858399 5.491499 2.827683 0.000000 6 N 5.917561 5.159566 6.045907 3.047687 1.349144 7 N 7.604053 5.269164 5.338195 4.416127 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344871 12.619550 13.023940 8.918964 10.073597 10 C 7.198114 5.800826 5.913701 3.990298 2.080796 11 C 6.559108 3.966585 5.036756 3.752902 1.344753 12 C 4.052498 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886121 9.076839 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763183 5.996320 6.959429 22 C 6.075093 9.888163 11.540063 6.874740 7.861840 23 C 6.759628 10.151787 11.112560 6.676679 7.915312 24 C 6.290320 9.249855 9.821586 5.529566 7.076162 25 C 4.973021 7.936081 8.907323 4.400380 6.065006 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033659 4.571973 29 C 7.848388 3.620348 2.355913 4.946494 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622595 32 H 7.992774 6.875035 6.525178 4.707904 3.122795 33 H 6.729562 3.346563 4.852739 4.245486 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236095 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792882 37 H 4.426912 8.677563 11.295257 6.500023 7.202551 38 H 6.776694 10.749523 12.580623 7.893536 8.701429 39 H 7.115675 9.692854 9.658475 5.725140 7.416403 40 H 4.911198 7.321484 7.915222 3.567392 5.592507 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108972 2.313021 6.127859 3.364892 2.072418 45 H 3.472618 3.844569 6.735674 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379378 6.626887 3.933199 5.938421 48 H 4.646039 3.475291 4.927539 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080876 11.158361 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846231 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710060 6.397470 1.304278 8.879969 5.967622 17 C 5.995467 8.000920 2.305009 7.760191 7.315936 18 C 5.206122 7.320020 1.376169 6.856137 6.510262 19 C 8.151362 10.288402 6.471241 1.163345 9.003644 20 C 5.573471 7.803257 2.454857 5.389480 6.795779 21 C 6.460428 8.717483 3.724408 4.831533 7.646231 22 C 7.173267 9.427678 4.867730 3.509034 8.248492 23 C 7.104925 9.308354 5.075075 2.592286 8.078861 24 C 6.306461 8.455342 4.238822 3.509326 7.274701 25 C 5.490350 7.664068 2.858258 4.832229 6.592919 26 C 3.957639 4.230536 4.394417 11.253339 4.541657 27 C 4.286507 4.257670 5.157167 11.402659 4.592826 28 C 5.350748 4.781416 6.512091 12.711651 5.403039 29 C 6.051402 5.254593 7.186047 13.809900 6.095256 30 C 5.823483 5.228213 6.663107 13.695453 6.055990 31 C 4.846494 4.735950 5.331369 12.482962 5.329604 32 H 2.100616 2.150656 6.333932 9.546152 1.081663 33 H 3.230938 2.150396 6.103616 12.181210 3.146720 34 H 3.242442 4.990801 1.872158 8.084275 4.356826 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859358 8.892603 3.348997 7.722077 8.169182 37 H 6.822570 9.040806 4.065994 5.637479 8.038255 38 H 7.993614 10.234020 5.828129 3.490046 9.040015 39 H 6.579107 8.604993 4.881074 3.490969 7.419553 40 H 5.108921 7.160921 2.511430 5.648299 6.178959 41 H 4.072646 4.328644 4.902459 10.587078 4.387733 42 H 6.988586 5.960183 8.262369 14.807793 6.902755 43 H 6.628584 5.918267 7.425753 14.614156 6.840128 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852752 2.959203 9.580337 6.575515 47 H 6.617593 7.836830 3.472904 10.541611 7.684863 48 H 6.029063 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661971 4.345315 19 C 10.280021 8.883220 8.850714 8.889018 9.228094 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323225 6.462143 6.129666 6.763791 22 C 9.165997 7.399234 7.522838 7.323899 7.872013 23 C 9.168626 7.597674 7.555122 7.514638 7.902952 24 C 8.297147 6.772467 6.532918 6.569593 6.831164 25 C 7.330954 5.582337 5.284275 5.209799 5.523561 26 C 3.187113 2.502820 1.520209 2.534754 3.001413 27 C 3.557224 3.558731 2.529371 3.631771 3.688146 28 C 4.185279 4.691551 3.804255 4.784202 4.697724 29 C 4.494315 5.048776 4.347008 5.135726 5.138226 30 C 4.200981 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801460 5.821269 34 H 4.363946 2.663327 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685927 5.840159 4.953271 5.697673 37 H 8.534425 6.468479 6.753688 6.299222 7.052523 38 H 9.997457 8.253912 8.482764 8.257869 8.857808 39 H 8.553761 7.242093 6.880417 7.045114 7.164646 40 H 6.797415 5.117046 4.578734 4.582205 4.736066 41 H 3.863147 3.802523 2.722930 3.875166 3.838191 42 H 5.318335 6.093920 5.431328 6.189490 6.109570 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713098 32 H 6.758210 7.926014 7.030309 8.799315 7.104437 33 H 5.676931 7.564190 7.156227 11.192510 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359463 5.080249 4.953295 9.799772 6.063465 45 H 2.558973 3.872417 3.486079 8.044669 4.415516 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726855 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849507 6.649630 27 C 8.627091 9.520718 9.268772 8.057576 6.989297 28 C 10.013389 10.905027 10.627664 9.395688 8.354497 29 C 10.780255 11.773029 11.622380 10.444192 9.319614 30 C 10.267462 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.864000 8.295887 8.019387 7.269297 6.781706 33 H 9.012497 9.970224 10.029820 9.139169 8.090586 34 H 5.029989 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305826 6.341268 42 H 11.858825 12.839141 12.658992 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956719 44 H 7.009046 8.164354 8.485001 7.726749 6.498026 45 H 5.334283 6.431836 6.740008 6.042420 4.861749 46 H 6.414794 7.393734 7.255769 6.089323 4.861995 47 H 6.811160 7.960483 8.092411 7.110144 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412854 6.188463 6.973886 7.048307 33 H 3.029079 3.507940 3.875431 3.858528 3.417130 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019007 9.199507 37 H 8.272391 9.073487 10.446863 11.099644 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840383 6.067559 7.410611 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984713 4.935544 0.000000 35 H 2.822147 7.099984 4.714203 3.478505 0.000000 36 H 7.829289 8.731041 8.488441 5.171716 5.219331 37 H 9.082434 8.324439 9.186747 5.558880 6.815407 38 H 10.966876 9.044759 10.806490 6.942937 8.936761 39 H 9.374388 7.322401 9.420316 4.961574 8.060691 40 H 7.073830 6.434514 7.515122 2.703131 5.604241 41 H 3.371245 5.057996 4.092956 3.176184 4.531398 42 H 3.392061 7.731095 4.620591 6.934214 6.071461 43 H 2.137768 7.852804 3.940823 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096345 4.613387 3.793157 2.552760 3.055517 46 H 4.260151 7.309916 6.158293 2.615798 3.063792 47 H 4.433395 8.529696 6.745953 3.862675 2.517371 48 H 3.079701 7.765099 5.621462 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991806 7.243499 5.377659 42 H 11.087140 12.184168 13.834926 11.494831 9.443024 43 H 9.714823 11.114493 13.068576 11.478646 9.188314 44 H 5.966177 7.011660 8.965331 8.253347 6.074633 45 H 4.771190 5.428204 7.243905 6.627309 4.575074 46 H 5.814044 6.860936 8.424834 6.308789 3.967864 47 H 5.432711 7.011888 8.900535 7.515445 5.117085 48 H 6.732089 8.111673 9.907496 8.018162 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716225084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172166179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2209 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3027 2457. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000234 -0.000003051 -0.000001883 2 9 -0.000000477 -0.000001618 -0.000000983 3 9 0.000002190 0.000002629 0.000001249 4 8 0.000000632 0.000000821 0.000000206 5 7 -0.000002203 0.000001188 0.000000904 6 7 -0.000001971 0.000001057 0.000001083 7 7 -0.000003033 0.000002334 0.000001916 8 7 0.000000339 -0.000000937 -0.000000649 9 7 0.000000076 0.000001968 0.000001186 10 6 -0.000002756 0.000002293 0.000002183 11 6 -0.000002312 0.000000762 0.000000925 12 6 -0.000001471 -0.000000398 0.000000066 13 6 0.000000227 -0.000000063 -0.000000175 14 6 0.000000735 -0.000001303 -0.000000931 15 6 0.000002308 -0.000001054 -0.000001066 16 6 0.000000361 -0.000001661 -0.000001106 17 6 -0.000000401 -0.000002510 -0.000001626 18 6 0.000000089 -0.000001389 -0.000000842 19 6 0.000000228 0.000001341 0.000000954 20 6 0.000000031 -0.000000686 -0.000000405 21 6 -0.000000715 -0.000001028 -0.000000660 22 6 -0.000000594 -0.000000432 -0.000000143 23 6 -0.000000039 0.000000727 0.000000454 24 6 0.000000766 0.000001093 0.000000499 25 6 0.000000728 0.000000389 0.000000117 26 6 0.000000528 0.000000215 0.000000085 27 6 0.000001221 0.000001253 0.000000575 28 6 0.000001328 0.000001610 0.000000869 29 6 0.000001163 0.000000873 0.000000306 30 6 0.000000505 -0.000000230 -0.000000215 31 6 0.000000094 -0.000000477 -0.000000307 32 1 -0.000002961 0.000003076 0.000002502 33 1 -0.000002256 0.000000683 0.000000908 34 1 0.000000611 0.000000354 0.000000296 35 1 0.000000326 -0.000001979 -0.000001334 36 1 -0.000000666 -0.000003163 -0.000001857 37 1 -0.000001303 -0.000001877 -0.000000971 38 1 -0.000001228 -0.000000690 -0.000000214 39 1 0.000001375 0.000001908 0.000000986 40 1 0.000001317 0.000000710 0.000000197 41 1 0.000001454 0.000001844 0.000000922 42 1 0.000001360 0.000001155 0.000000506 43 1 0.000000142 -0.000000804 -0.000000540 44 1 -0.000001833 -0.000001025 -0.000000353 45 1 -0.000001715 -0.000000581 -0.000000046 46 1 0.000002713 -0.000000430 -0.000000770 47 1 0.000002719 -0.000001947 -0.000001733 48 1 0.000002601 -0.000000953 -0.000001086 ------------------------------------------------------------------- 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 0.000000228 RMS 0.000000051 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= 3.91D-11 DEPred=-1.28D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.96517463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00001 0.00001 0.00850 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00001 -0.00001 -0.01007 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 -0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 -0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 -0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.172917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984133 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463414 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095707 6 7 0 2.108410 10.875180 5.925185 7 7 0 2.701499 12.489252 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912756 10 6 0 3.051153 11.699306 5.502497 11 6 0 1.454732 12.114441 4.224614 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735318 5.973446 33 1 0 0.793848 12.501167 3.462046 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104310 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163969 4.935000 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057147 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858390 5.491482 2.827692 0.000000 6 N 5.917575 5.159556 6.045858 3.047681 1.349144 7 N 7.604052 5.269141 5.338173 4.416148 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619551 13.023933 8.918962 10.073618 10 C 7.198124 5.800810 5.913652 3.990306 2.080796 11 C 6.559099 3.966565 5.036753 3.752923 1.344753 12 C 4.052493 3.005828 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505256 12.134857 7.886119 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763173 5.996312 6.959429 22 C 6.075093 9.888158 11.540052 6.874732 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249860 9.821588 5.529572 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065039 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992791 6.875018 6.525115 4.707908 3.122795 33 H 6.729542 3.346539 4.852767 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426913 8.677552 11.295242 6.500010 7.202538 38 H 6.776696 10.749515 12.580609 7.893525 8.701425 39 H 7.115673 9.692863 9.658483 5.725151 7.416446 40 H 4.911195 7.321493 7.915234 3.567410 5.592552 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887209 4.508559 2.599714 5.991348 6.008799 43 H 7.368380 2.559783 4.514116 5.766953 5.365659 44 H 4.108955 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844579 6.735666 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080908 11.158412 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846282 0.000000 11 C 2.203407 1.322025 5.621239 11.238239 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342281 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995488 8.000928 2.305009 7.760191 7.315957 18 C 5.206147 7.320040 1.376169 6.856137 6.510290 19 C 8.151394 10.288450 6.471240 1.163345 9.003694 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460445 8.717497 3.724406 4.831534 7.646255 22 C 7.173287 9.427700 4.867729 3.509034 8.248522 23 C 7.104957 9.308397 5.075074 2.592286 8.078908 24 C 6.306505 8.455403 4.238822 3.509326 7.274763 25 C 5.490394 7.664123 2.858258 4.832229 6.592977 26 C 3.957614 4.230525 4.394417 11.253336 4.541635 27 C 4.286469 4.257659 5.157167 11.402654 4.592793 28 C 5.350704 4.781392 6.512092 12.711645 5.402995 29 C 6.051362 5.254559 7.186048 13.809896 6.095210 30 C 5.823452 5.228179 6.663108 13.695450 6.055952 31 C 4.846472 4.735925 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333963 9.546218 1.081664 33 H 3.230938 2.150396 6.103625 12.181237 3.146720 34 H 3.242449 4.990828 1.872160 8.084272 4.356845 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859380 8.892610 3.348997 7.722076 8.169203 37 H 6.822576 9.040802 4.065991 5.637480 8.038262 38 H 7.993627 10.234031 5.828127 3.490047 9.040035 39 H 6.579159 8.605071 4.881075 3.490968 7.419629 40 H 5.108975 7.160991 2.511432 5.648299 6.179030 41 H 4.072607 4.328645 4.902459 10.587071 4.387706 42 H 6.988543 5.960145 8.262369 14.807788 6.902705 43 H 6.628556 5.918228 7.425753 14.614154 6.840091 44 H 3.262609 3.967644 4.052720 10.891571 4.125042 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732612 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225586 4.916118 5.463734 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166005 7.399224 7.522831 7.323896 7.872012 23 C 9.168654 7.597675 7.555120 7.514636 7.902948 24 C 8.297191 6.772478 6.532922 6.569593 6.831157 25 C 7.330994 5.582349 5.284281 5.209799 5.523554 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557225 3.558727 2.529371 3.631774 3.688151 28 C 4.185272 4.691547 3.804255 4.784205 4.697730 29 C 4.494298 5.048774 4.347008 5.135729 5.138230 30 C 4.200958 4.366715 3.844401 4.425721 4.666322 31 C 3.552299 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595698 7.552470 33 H 1.080664 2.847655 3.526305 4.801458 5.821274 34 H 4.363969 2.663330 1.921356 2.472349 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534409 6.468457 6.753674 6.299218 7.052526 38 H 9.997455 8.253896 8.482753 8.257866 8.857809 39 H 8.553819 7.242111 6.880426 7.045115 7.164637 40 H 6.797470 5.117068 4.578747 4.582206 4.736055 41 H 3.863157 3.802518 2.722929 3.875169 3.838197 42 H 5.318316 6.093917 5.431328 6.189493 6.109575 43 H 4.864504 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574570 11.406490 7.713096 32 H 6.758228 7.926044 7.030345 8.799379 7.104484 33 H 5.676928 7.564177 7.156228 11.192535 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080233 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268768 8.057580 6.989301 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773020 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864035 8.295930 8.019448 7.269372 6.781775 33 H 9.012489 9.970224 10.029841 9.139208 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003263 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484996 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412813 6.188408 6.973831 7.048263 33 H 3.029091 3.507966 3.875452 3.858534 3.417121 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966279 4.162825 0.000000 34 H 4.428309 4.984731 4.935569 0.000000 35 H 2.822147 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731072 8.488424 5.171716 5.219332 37 H 9.082421 8.324458 9.186721 5.558869 6.815403 38 H 10.966866 9.044793 10.806481 6.942928 8.936758 39 H 9.374396 7.322490 9.420371 4.961582 8.060692 40 H 7.073840 6.434593 7.515172 2.703147 5.604243 41 H 3.371245 5.057959 4.092990 3.176182 4.531401 42 H 3.392061 7.731033 4.620596 6.934213 6.071464 43 H 2.137768 7.852761 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055527 46 H 4.260151 7.309917 6.158307 2.615795 3.063792 47 H 4.433394 8.529698 6.745952 3.862673 2.517371 48 H 3.079701 7.765086 5.621467 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243507 5.377673 42 H 11.087140 12.184155 13.834913 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966160 7.011631 8.965310 8.253360 6.074648 45 H 4.771188 5.428181 7.243887 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432719 7.011898 8.900541 7.515431 5.117068 48 H 6.732093 8.111673 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911577 4.844840 48 H 3.563059 5.188498 4.586299 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718047839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173988423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2949 892. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000235 -0.000002968 -0.000001901 2 9 -0.000000512 -0.000001552 -0.000000862 3 9 0.000002051 0.000002647 0.000001339 4 8 0.000000619 0.000000691 0.000000529 5 7 -0.000001807 0.000000262 0.000000673 6 7 -0.000002513 0.000001825 0.000001569 7 7 -0.000002670 0.000002037 0.000001736 8 7 0.000000476 -0.000000837 -0.000000606 9 7 0.000000121 0.000001969 0.000001222 10 6 -0.000002714 0.000002191 0.000001863 11 6 -0.000002480 0.000001498 0.000001420 12 6 -0.000001361 -0.000000322 -0.000000008 13 6 0.000000021 -0.000000251 -0.000000095 14 6 0.000000782 -0.000001270 -0.000000994 15 6 0.000002283 -0.000001223 -0.000001223 16 6 0.000000424 -0.000001619 -0.000001081 17 6 -0.000000295 -0.000002609 -0.000001491 18 6 0.000000000 -0.000001403 -0.000000972 19 6 0.000000221 0.000001286 0.000000993 20 6 0.000000013 -0.000000678 -0.000000486 21 6 -0.000000683 -0.000001105 -0.000000517 22 6 -0.000000889 -0.000000296 -0.000000064 23 6 0.000000095 0.000000702 0.000000318 24 6 0.000000829 0.000001093 0.000000425 25 6 0.000000740 0.000000447 0.000000126 26 6 0.000000483 0.000000154 -0.000000033 27 6 0.000001118 0.000001279 0.000000623 28 6 0.000001598 0.000001573 0.000000631 29 6 0.000001093 0.000000873 0.000000388 30 6 0.000000398 -0.000000184 -0.000000207 31 6 0.000000224 -0.000000591 -0.000000414 32 1 -0.000003008 0.000003037 0.000002489 33 1 -0.000002299 0.000000706 0.000000837 34 1 0.000000497 0.000000550 0.000000085 35 1 0.000000386 -0.000001983 -0.000001320 36 1 -0.000000744 -0.000003139 -0.000001899 37 1 -0.000001291 -0.000001926 -0.000000967 38 1 -0.000001230 -0.000000719 -0.000000200 39 1 0.000001402 0.000001927 0.000000979 40 1 0.000001348 0.000000694 0.000000235 41 1 0.000001458 0.000001855 0.000000903 42 1 0.000001377 0.000001158 0.000000471 43 1 0.000000173 -0.000000802 -0.000000544 44 1 -0.000001833 -0.000001016 -0.000000279 45 1 -0.000001698 -0.000000675 -0.000000141 46 1 0.000002704 -0.000000424 -0.000000762 47 1 0.000002732 -0.000001906 -0.000001716 48 1 0.000002593 -0.000000955 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000054 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= 1.05D-11 DEPred=-1.17D-11 R=-8.92D-01 Trust test=-8.92D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.23900513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -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 0.000025 0.000004 NO Predicted change in Energy=-1.721549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706137 2 9 0 -2.014575 10.796686 2.824241 3 9 0 2.463391 9.476722 0.053987 4 8 0 1.049182 8.394205 4.507035 5 7 0 1.083143 11.159722 5.095717 6 7 0 2.108394 10.875176 5.925225 7 7 0 2.701538 12.489213 4.454505 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815047 4.264657 11.912759 10 6 0 3.051158 11.699281 5.502542 11 6 0 1.454771 12.114416 4.224618 12 6 0 -0.144500 10.404042 5.144505 13 6 0 -0.084156 9.167640 4.204674 14 6 0 -1.387674 8.321927 4.372470 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736831 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089852 6.417442 10.052383 22 6 0 0.857291 5.853073 10.892010 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251972 5.351367 8.964670 25 6 0 1.295254 5.915042 8.134226 26 6 0 0.062669 9.644585 2.768707 27 6 0 1.203441 9.323683 2.033163 28 6 0 1.350276 9.800748 0.738561 29 6 0 0.393801 10.599930 0.128330 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144981 32 1 0 4.024239 11.735288 5.973512 33 1 0 0.793909 12.501137 3.462028 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104298 8.979495 37 1 0 -0.985718 6.851956 10.484576 38 1 0 0.697494 5.832632 11.965092 39 1 0 3.164001 4.935064 8.549196 40 1 0 1.454708 5.937324 7.061547 41 1 0 1.972472 8.706359 2.480769 42 1 0 0.542961 10.955973 -0.885308 43 1 0 -1.530240 11.547968 0.425598 44 1 0 -0.974817 11.057161 4.873904 45 1 0 -0.276675 10.078847 6.177614 46 1 0 -0.498258 6.482904 3.650938 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346448 7.412668 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414150 3.858401 5.491503 2.827681 0.000000 6 N 5.917560 5.159568 6.045918 3.047689 1.349144 7 N 7.604056 5.269168 5.338199 4.416122 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351245 9 N 9.344872 12.619551 13.023942 8.918965 10.073593 10 C 7.198113 5.800830 5.913712 3.990297 2.080796 11 C 6.559112 3.966589 5.036755 3.752896 1.344753 12 C 4.052501 3.005823 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985708 5.900301 2.441639 3.831593 15 C 3.744789 3.803044 5.648895 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714952 6.302190 9.520447 4.940418 5.874492 18 C 2.541750 6.310325 8.754661 4.026181 5.293004 19 C 8.184145 11.505256 12.134865 7.886122 9.076836 20 C 3.979980 7.583740 9.424506 4.683724 5.987614 21 C 4.700482 8.667663 10.763185 5.996322 6.959431 22 C 6.075092 9.888165 11.540066 6.874742 7.861841 23 C 6.759628 10.151787 11.112561 6.676680 7.915308 24 C 6.290320 9.249853 9.821584 5.529564 7.076153 25 C 4.973021 7.936079 8.907320 4.400377 6.064998 26 C 5.254783 2.375997 3.627857 2.357635 2.958374 27 C 6.423553 3.626454 2.351176 2.647219 3.572779 28 C 7.602477 4.082177 1.346350 4.033660 4.571977 29 C 7.848388 3.620348 2.355913 4.946494 5.046136 30 C 6.926493 2.346925 3.614112 4.796913 4.628854 31 C 5.593852 1.355670 4.073099 3.684500 3.622597 32 H 7.992772 6.875039 6.525193 4.707904 3.122795 33 H 6.729568 3.346567 4.852730 4.245479 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236092 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600179 6.001778 6.792883 37 H 4.426912 8.677567 11.295261 6.500027 7.202558 38 H 6.776694 10.749526 12.580628 7.893539 8.701432 39 H 7.115675 9.692851 9.658472 5.725136 7.416390 40 H 4.911199 7.321480 7.915217 3.567386 5.592493 41 H 6.561699 4.514862 2.593015 2.248479 3.694299 42 H 8.887208 4.508560 2.599714 5.991350 6.008824 43 H 7.368382 2.559783 4.514116 5.766954 5.365679 44 H 4.108978 2.313020 6.127859 3.364892 2.072419 45 H 3.472619 3.844568 6.735675 2.717858 2.046436 46 H 4.221850 4.646650 5.538264 2.603948 5.144010 47 H 3.518538 4.379379 6.626884 3.933199 5.938421 48 H 4.646037 3.475292 4.927536 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428064 6.389122 0.000000 9 N 9.080869 11.158350 7.616917 0.000000 10 C 1.321595 1.358164 5.708355 9.846219 0.000000 11 C 2.203407 1.322025 5.621222 11.238200 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268525 4.342276 2.936266 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156388 10.327395 6.707127 16 C 4.710058 6.397468 1.304278 8.879970 5.967620 17 C 5.995464 8.000920 2.305009 7.760192 7.315934 18 C 5.206118 7.320016 1.376169 6.856138 6.510257 19 C 8.151355 10.288391 6.471242 1.163345 9.003633 20 C 5.573466 7.803251 2.454857 5.389481 6.795772 21 C 6.460427 8.717483 3.724409 4.831534 7.646229 22 C 7.173265 9.427676 4.867731 3.509034 8.248488 23 C 7.104918 9.308344 5.075076 2.592286 8.078850 24 C 6.306449 8.455327 4.238822 3.509326 7.274685 25 C 5.490338 7.664053 2.858257 4.832229 6.592904 26 C 3.957645 4.230538 4.394417 11.253340 4.541662 27 C 4.286516 4.257673 5.157166 11.402660 4.592834 28 C 5.350758 4.781421 6.512091 12.711652 5.403049 29 C 6.051411 5.254600 7.186047 13.809901 6.095266 30 C 5.823490 5.228220 6.663107 13.695454 6.055999 31 C 4.846499 4.735955 5.331370 12.482963 5.329610 32 H 2.100616 2.150657 6.333926 9.546138 1.081664 33 H 3.230938 2.150396 6.103613 12.181204 3.146720 34 H 3.242440 4.990795 1.872158 8.084276 4.356822 35 H 5.084436 6.085375 3.317765 10.924916 6.119031 36 H 6.859355 8.892604 3.348997 7.722078 8.169180 37 H 6.822573 9.040812 4.065995 5.637479 8.038258 38 H 7.993615 10.234021 5.828130 3.490046 9.040014 39 H 6.579092 8.604971 4.881073 3.490969 7.419532 40 H 5.108905 7.160901 2.511429 5.648299 6.178939 41 H 4.072655 4.328644 4.902458 10.587079 4.387740 42 H 6.988595 5.960191 8.262368 14.807795 6.902767 43 H 6.628590 5.918275 7.425753 14.614157 6.840137 44 H 3.262604 3.967651 4.052727 10.891574 4.125043 45 H 2.527132 4.201039 2.745381 9.134489 3.762447 46 H 5.590981 6.852749 2.959204 9.580340 6.575514 47 H 6.617593 7.836830 3.472904 10.541613 7.684862 48 H 6.029066 6.810070 4.157571 11.271066 6.880232 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162609 4.732621 4.781335 3.914692 4.691860 18 C 6.619165 4.331640 4.226599 3.661971 4.345315 19 C 10.280015 8.883220 8.850714 8.889019 9.228096 20 C 7.320518 5.299248 5.225588 4.916120 5.463737 21 C 8.294831 6.323230 6.462145 6.129667 6.763791 22 C 9.165997 7.399237 7.522841 7.323899 7.872013 23 C 9.168620 7.597674 7.555122 7.514638 7.902953 24 C 8.297135 6.772464 6.532916 6.569593 6.831167 25 C 7.330943 5.582333 5.284273 5.209799 5.523564 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557223 3.558732 2.529371 3.631770 3.688145 28 C 4.185280 4.691552 3.804255 4.784201 4.697722 29 C 4.494318 5.048777 4.347008 5.135726 5.138224 30 C 4.200984 4.366716 3.844401 4.425719 4.666319 31 C 3.552320 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157570 6.595694 7.552473 33 H 1.080664 2.847657 3.526291 4.801459 5.821266 34 H 4.363940 2.663326 1.921355 2.472348 3.049197 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.081000 5.685930 5.840160 4.953271 5.697672 37 H 8.534433 6.468486 6.753693 6.299224 7.052522 38 H 9.997461 8.253917 8.482767 8.257870 8.857808 39 H 8.553744 7.242087 6.880414 7.045114 7.164649 40 H 6.797398 5.117038 4.578729 4.582204 4.736069 41 H 3.863143 3.802524 2.722930 3.875165 3.838189 42 H 5.318338 6.093921 5.431328 6.189489 6.109568 43 H 4.864535 5.049448 4.694522 5.099555 5.379721 44 H 2.728050 1.090511 2.193499 2.811298 4.225936 45 H 3.309931 1.091117 2.181709 2.753114 4.188102 46 H 5.988101 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419266 7.308582 28 C 6.129116 8.515602 7.875304 11.751344 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641748 9.044878 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758206 7.926010 7.030302 8.799301 7.104428 33 H 5.676932 7.564194 7.156227 11.192505 8.008395 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026868 2.681372 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567640 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359466 5.080254 4.953298 9.799773 6.063467 45 H 2.558972 3.872419 3.486080 8.044669 4.415516 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702954 4.532690 4.421025 9.433054 5.596886 48 H 3.435156 5.726853 5.396925 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949292 7.849505 6.649628 27 C 8.627094 9.520721 9.268773 8.057574 6.989294 28 C 10.013391 10.905030 10.627665 9.395686 8.354495 29 C 10.780258 11.773031 11.622380 10.444191 9.319612 30 C 10.267465 11.363593 11.376932 10.291420 9.073728 31 C 8.911885 10.034658 10.110803 9.076646 7.824020 32 H 7.863996 8.295881 8.019375 7.269278 6.781689 33 H 9.012500 9.970225 10.029815 9.139159 8.090576 34 H 5.029991 5.920674 5.768064 4.661262 3.470917 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940037 4.261527 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174452 8.951751 8.568087 7.305824 6.341266 42 H 11.858828 12.839143 12.658993 11.460995 10.359967 43 H 11.003272 12.152279 12.248431 11.207976 9.956717 44 H 7.009052 8.164358 8.485002 7.726747 6.498024 45 H 5.334288 6.431840 6.740009 6.042417 4.861745 46 H 6.414794 7.393735 7.255771 6.089326 4.861998 47 H 6.811158 7.960482 8.092412 7.110147 5.798326 48 H 7.818127 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507800 5.412864 6.188476 6.973899 7.048317 33 H 3.029074 3.507932 3.875424 3.858524 3.417130 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099649 10.461898 38 H 9.975344 10.539765 11.925060 12.764337 12.310602 39 H 8.075388 8.097065 9.379258 10.520251 10.510308 40 H 5.840379 6.067553 7.410607 8.422286 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465143 5.683978 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257801 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364426 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984710 4.935538 0.000000 35 H 2.822147 7.099984 4.714205 3.478505 0.000000 36 H 7.829290 8.731036 8.488446 5.171717 5.219331 37 H 9.082438 8.324440 9.186756 5.558884 6.815408 38 H 10.966880 9.044756 10.806496 6.942940 8.936762 39 H 9.374384 7.322377 9.420301 4.961571 8.060690 40 H 7.073826 6.434493 7.515106 2.703125 5.604240 41 H 3.371245 5.058006 4.092947 3.176184 4.531397 42 H 3.392061 7.731109 4.620588 6.934214 6.071460 43 H 2.137768 7.852814 3.940826 6.552823 4.572770 44 H 2.797186 5.163289 2.684558 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055515 46 H 4.260151 7.309917 6.158288 2.615800 3.063792 47 H 4.433395 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765103 5.621459 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991810 7.243495 5.377654 42 H 11.087140 12.184173 13.834930 11.494827 9.443019 43 H 9.714824 11.114498 13.068580 11.478642 9.188310 44 H 5.966182 7.011670 8.965338 8.253342 6.074627 45 H 4.771193 5.428212 7.243911 6.627304 4.575067 46 H 5.814042 6.860935 8.424834 6.308794 3.967869 47 H 5.432708 7.011885 8.900533 7.515450 5.117091 48 H 6.732087 8.111672 9.907497 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509635 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455231 6.092838 4.758843 4.400455 47 H 4.916990 6.925779 6.014493 4.911586 4.844832 48 H 3.563051 5.188490 4.586298 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715597809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171538989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000003075 -0.000001856 2 9 -0.000000480 -0.000001625 -0.000000986 3 9 0.000002200 0.000002630 0.000001244 4 8 0.000000636 0.000000825 0.000000166 5 7 -0.000002365 0.000001149 0.000000925 6 7 -0.000001890 0.000001022 0.000001050 7 7 -0.000002961 0.000002276 0.000002014 8 7 0.000000376 -0.000000947 -0.000000672 9 7 0.000000077 0.000001966 0.000001186 10 6 -0.000002736 0.000002413 0.000002117 11 6 -0.000002237 0.000000770 0.000000944 12 6 -0.000001495 -0.000000431 0.000000062 13 6 0.000000283 -0.000000045 -0.000000162 14 6 0.000000725 -0.000001322 -0.000000930 15 6 0.000002313 -0.000001031 -0.000001044 16 6 0.000000306 -0.000001642 -0.000001143 17 6 -0.000000452 -0.000002488 -0.000001643 18 6 0.000000039 -0.000001384 -0.000000806 19 6 0.000000142 0.000001400 0.000000872 20 6 0.000000039 -0.000000695 -0.000000359 21 6 -0.000000720 -0.000001016 -0.000000667 22 6 -0.000000493 -0.000000484 -0.000000171 23 6 -0.000000043 0.000000722 0.000000486 24 6 0.000000772 0.000001081 0.000000582 25 6 0.000000757 0.000000364 0.000000117 26 6 0.000000515 0.000000226 0.000000097 27 6 0.000001258 0.000001249 0.000000545 28 6 0.000001304 0.000001611 0.000000900 29 6 0.000001158 0.000000877 0.000000304 30 6 0.000000531 -0.000000237 -0.000000229 31 6 0.000000069 -0.000000456 -0.000000308 32 1 -0.000003005 0.000003070 0.000002480 33 1 -0.000002292 0.000000692 0.000000881 34 1 0.000000622 0.000000328 0.000000328 35 1 0.000000314 -0.000001973 -0.000001337 36 1 -0.000000638 -0.000003165 -0.000001867 37 1 -0.000001301 -0.000001868 -0.000000974 38 1 -0.000001228 -0.000000684 -0.000000223 39 1 0.000001360 0.000001910 0.000000991 40 1 0.000001311 0.000000715 0.000000178 41 1 0.000001452 0.000001843 0.000000927 42 1 0.000001358 0.000001155 0.000000511 43 1 0.000000139 -0.000000807 -0.000000536 44 1 -0.000001838 -0.000001019 -0.000000372 45 1 -0.000001720 -0.000000566 -0.000000028 46 1 0.000002716 -0.000000432 -0.000000772 47 1 0.000002717 -0.000001951 -0.000001735 48 1 0.000002602 -0.000000951 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 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 0.000000242 RMS 0.000000057 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= -1.23D-11 DEPred=-1.72D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.89051387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151552D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.895180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706142 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463416 9.476740 0.054009 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083134 11.159731 5.095707 6 7 0 2.108411 10.875180 5.925183 7 7 0 2.701497 12.489254 4.454480 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264634 11.912755 10 6 0 3.051153 11.699307 5.502494 11 6 0 1.454730 12.114442 4.224614 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447254 16 6 0 -1.519661 7.874142 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089840 6.417463 10.052388 22 6 0 0.857301 5.853090 10.892013 23 6 0 2.034604 5.316316 10.349438 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295235 5.915005 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033175 28 6 0 1.350295 9.800758 0.738577 29 6 0 0.393820 10.599937 0.128342 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024245 11.735319 5.973441 33 1 0 0.793845 12.501168 3.462047 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104310 8.979503 37 1 0 -0.985693 6.852003 10.484583 38 1 0 0.697516 5.832671 11.965098 39 1 0 3.163968 4.934998 8.549190 40 1 0 1.454677 5.937269 7.061542 41 1 0 1.972486 8.706367 2.480785 42 1 0 0.542983 10.955984 -0.885294 43 1 0 -1.530229 11.547963 0.425601 44 1 0 -0.974825 11.057147 4.873913 45 1 0 -0.276663 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858390 5.491481 2.827693 0.000000 6 N 5.917577 5.159556 6.045854 3.047680 1.349144 7 N 7.604052 5.269140 5.338171 4.416149 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619551 13.023932 8.918961 10.073619 10 C 7.198126 5.800809 5.913648 3.990306 2.080797 11 C 6.559099 3.966564 5.036752 3.752924 1.344753 12 C 4.052493 3.005828 5.794334 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803039 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184145 11.505256 12.134856 7.886119 9.076861 20 C 3.979980 7.583739 9.424504 4.683722 5.987632 21 C 4.700483 8.667654 10.763172 5.996311 6.959429 22 C 6.075093 9.888158 11.540052 6.874732 7.861845 23 C 6.759627 10.151787 11.112554 6.676678 7.915331 24 C 6.290318 9.249860 9.821588 5.529572 7.076196 25 C 4.973019 7.936086 8.907327 4.400387 6.065040 26 C 5.254782 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848390 3.620348 2.355913 4.946492 5.046111 30 C 6.926492 2.346925 3.614112 4.796912 4.628832 31 C 5.593850 1.355670 4.073099 3.684499 3.622580 32 H 7.992793 6.875017 6.525109 4.707908 3.122795 33 H 6.729541 3.346538 4.852768 4.245516 2.133539 34 H 4.077373 4.769268 5.746956 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214321 10.600179 6.001775 6.792885 37 H 4.426914 8.677551 11.295241 6.500009 7.202537 38 H 6.776696 10.749515 12.580608 7.893524 8.701425 39 H 7.115673 9.692863 9.658483 5.725151 7.416448 40 H 4.911194 7.321493 7.915235 3.567410 5.592554 41 H 6.561701 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008798 43 H 7.368381 2.559783 4.514116 5.766953 5.365658 44 H 4.108955 2.313026 6.127860 3.364893 2.072417 45 H 3.472621 3.844579 6.735666 2.717856 2.046437 46 H 4.221857 4.646646 5.538275 2.603945 5.144014 47 H 3.518549 4.379373 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389151 0.000000 9 N 9.080909 11.158414 7.616915 0.000000 10 C 1.321595 1.358164 5.708388 9.846285 0.000000 11 C 2.203407 1.322025 5.621240 11.238241 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833219 3.156384 10.327387 6.707125 16 C 4.710075 6.397480 1.304278 8.879968 5.967638 17 C 5.995490 8.000929 2.305009 7.760191 7.315959 18 C 5.206148 7.320041 1.376169 6.856137 6.510292 19 C 8.151396 10.288452 6.471240 1.163345 9.003697 20 C 5.573502 7.803289 2.454856 5.389480 6.795819 21 C 6.460446 8.717499 3.724406 4.831534 7.646257 22 C 7.173288 9.427702 4.867728 3.509034 8.248524 23 C 7.104959 9.308400 5.075074 2.592286 8.078911 24 C 6.306507 8.455406 4.238822 3.509326 7.274767 25 C 5.490396 7.664126 2.858258 4.832229 6.592981 26 C 3.957612 4.230524 4.394417 11.253336 4.541634 27 C 4.286466 4.257658 5.157167 11.402653 4.592790 28 C 5.350701 4.781390 6.512092 12.711644 5.402991 29 C 6.051359 5.254556 7.186048 13.809895 6.095207 30 C 5.823450 5.228176 6.663108 13.695450 6.055950 31 C 4.846470 4.735924 5.331370 12.482960 5.329575 32 H 2.100616 2.150656 6.333965 9.546221 1.081664 33 H 3.230938 2.150395 6.103626 12.181239 3.146720 34 H 3.242449 4.990829 1.872160 8.084272 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859382 8.892611 3.348997 7.722076 8.169205 37 H 6.822577 9.040803 4.065991 5.637480 8.038264 38 H 7.993629 10.234033 5.828127 3.490047 9.040037 39 H 6.579162 8.605074 4.881075 3.490968 7.419633 40 H 5.108977 7.160995 2.511432 5.648299 6.179033 41 H 4.072604 4.328644 4.902459 10.587071 4.387703 42 H 6.988540 5.960141 8.262370 14.807788 6.902701 43 H 6.628554 5.918226 7.425753 14.614154 6.840088 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527144 4.201040 2.745388 9.134485 3.762454 46 H 5.590974 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029049 6.810065 4.157567 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732612 4.781331 3.914692 4.691865 18 C 6.619177 4.331637 4.226597 3.661970 4.345315 19 C 10.280053 8.883221 8.850712 8.889016 9.228089 20 C 7.320540 5.299246 5.225585 4.916118 5.463734 21 C 8.294831 6.323213 6.462134 6.129663 6.763791 22 C 9.166006 7.399224 7.522830 7.323896 7.872012 23 C 9.168655 7.597675 7.555120 7.514635 7.902948 24 C 8.297193 6.772478 6.532922 6.569592 6.831157 25 C 7.330996 5.582350 5.284281 5.209799 5.523554 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557225 3.558727 2.529371 3.631774 3.688152 28 C 4.185271 4.691546 3.804254 4.784205 4.697730 29 C 4.494297 5.048773 4.347008 5.135729 5.138230 30 C 4.200957 4.366715 3.844401 4.425721 4.666322 31 C 3.552298 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157563 6.595698 7.552469 33 H 1.080664 2.847655 3.526306 4.801458 5.821274 34 H 4.363970 2.663330 1.921356 2.472350 3.049194 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534409 6.468456 6.753674 6.299218 7.052526 38 H 9.997456 8.253896 8.482752 8.257866 8.857809 39 H 8.553822 7.242112 6.880426 7.045115 7.164636 40 H 6.797473 5.117069 4.578747 4.582206 4.736054 41 H 3.863157 3.802518 2.722929 3.875169 3.838198 42 H 5.318315 6.093917 5.431328 6.189493 6.109575 43 H 4.864502 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988114 4.210843 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201851 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758229 7.926046 7.030347 8.799383 7.104487 33 H 5.676929 7.564177 7.156228 11.192536 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359453 5.080233 4.953284 9.799769 6.063457 45 H 2.558980 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520708 9.268768 8.057579 6.989301 28 C 10.013379 10.905017 10.627659 9.395690 8.354502 29 C 10.780246 11.773020 11.622376 10.444195 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864038 8.295933 8.019452 7.269376 6.781779 33 H 9.012489 9.970224 10.029842 9.139209 8.090623 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568081 7.305829 6.341273 42 H 11.858816 12.839131 12.658988 11.460999 10.359973 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861760 46 H 6.414794 7.393733 7.255763 6.089313 4.861986 47 H 6.811165 7.960486 8.092407 7.110133 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507765 5.412810 6.188404 6.973827 7.048260 33 H 3.029092 3.507967 3.875454 3.858535 3.417121 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761831 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073471 10.446848 11.099630 10.461880 38 H 9.975328 10.539747 11.925041 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364387 0.000000 33 H 2.966278 4.162824 0.000000 34 H 4.428310 4.984732 4.935571 0.000000 35 H 2.822148 7.099983 4.714188 3.478508 0.000000 36 H 7.829288 8.731075 8.488424 5.171716 5.219332 37 H 9.082420 8.324461 9.186721 5.558868 6.815403 38 H 10.966866 9.044796 10.806481 6.942927 8.936758 39 H 9.374396 7.322494 9.420373 4.961582 8.060692 40 H 7.073840 6.434596 7.515175 2.703147 5.604243 41 H 3.371245 5.057955 4.092992 3.176181 4.531401 42 H 3.392061 7.731028 4.620596 6.934213 6.071464 43 H 2.137768 7.852758 3.940802 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565126 45 H 4.096349 4.613395 3.793151 2.552762 3.055527 46 H 4.260151 7.309917 6.158308 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862673 2.517371 48 H 3.079700 7.765085 5.621467 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991791 7.243507 5.377674 42 H 11.087141 12.184154 13.834912 11.494838 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966160 7.011631 8.965310 8.253361 6.074648 45 H 4.771188 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432719 7.011899 8.900542 7.515430 5.117067 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911577 4.844840 48 H 3.563060 5.188498 4.586298 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718092334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174032875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 211. 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 3.77D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1611 1395. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000201 -0.000002970 -0.000001891 2 9 -0.000000538 -0.000001545 -0.000000845 3 9 0.000002021 0.000002656 0.000001362 4 8 0.000000615 0.000000679 0.000000559 5 7 -0.000001791 0.000000157 0.000000708 6 7 -0.000002581 0.000001831 0.000001637 7 7 -0.000002628 0.000001964 0.000001890 8 7 0.000000558 -0.000000843 -0.000000638 9 7 0.000000179 0.000001939 0.000001274 10 6 -0.000002668 0.000002298 0.000001667 11 6 -0.000002461 0.000001590 0.000001367 12 6 -0.000001372 -0.000000298 -0.000000002 13 6 0.000000006 -0.000000290 -0.000000069 14 6 0.000000796 -0.000001279 -0.000001000 15 6 0.000002280 -0.000001252 -0.000001248 16 6 0.000000372 -0.000001577 -0.000001087 17 6 -0.000000304 -0.000002607 -0.000001492 18 6 -0.000000065 -0.000001398 -0.000000943 19 6 0.000000001 0.000001406 0.000000806 20 6 0.000000021 -0.000000678 -0.000000498 21 6 -0.000000677 -0.000001119 -0.000000437 22 6 -0.000000827 -0.000000320 -0.000000091 23 6 0.000000207 0.000000643 0.000000375 24 6 0.000000833 0.000001076 0.000000545 25 6 0.000000792 0.000000429 0.000000112 26 6 0.000000487 0.000000145 -0.000000045 27 6 0.000001111 0.000001282 0.000000623 28 6 0.000001647 0.000001571 0.000000586 29 6 0.000001078 0.000000870 0.000000416 30 6 0.000000392 -0.000000181 -0.000000214 31 6 0.000000248 -0.000000595 -0.000000444 32 1 -0.000003033 0.000003012 0.000002496 33 1 -0.000002328 0.000000711 0.000000825 34 1 0.000000471 0.000000581 0.000000051 35 1 0.000000393 -0.000001981 -0.000001318 36 1 -0.000000748 -0.000003135 -0.000001908 37 1 -0.000001294 -0.000001918 -0.000000973 38 1 -0.000001241 -0.000000704 -0.000000220 39 1 0.000001375 0.000001933 0.000000964 40 1 0.000001340 0.000000688 0.000000226 41 1 0.000001460 0.000001855 0.000000905 42 1 0.000001381 0.000001159 0.000000467 43 1 0.000000177 -0.000000804 -0.000000544 44 1 -0.000001823 -0.000001018 -0.000000266 45 1 -0.000001694 -0.000000692 -0.000000144 46 1 0.000002705 -0.000000423 -0.000000759 47 1 0.000002736 -0.000001896 -0.000001713 48 1 0.000002592 -0.000000953 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 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 0.000000253 RMS 0.000000058 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= -4.41D-11 DEPred=-1.90D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.23474454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01007 0.00000 0.00000 0.00001 0.00001 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54003 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 0.00000 0.00000 -0.00001 -0.00001 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00669 -0.00000 0.00000 -0.00001 -0.00001 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.412880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463395 9.476726 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108396 10.875176 5.925218 7 7 0 2.701531 12.489220 4.454502 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815046 4.264653 11.912758 10 6 0 3.051157 11.699285 5.502535 11 6 0 1.454763 12.114421 4.224618 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736828 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853078 10.892010 23 6 0 2.034609 5.316328 10.349438 24 6 0 2.251967 5.351358 8.964669 25 6 0 1.295250 5.915034 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033164 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735293 5.973501 33 1 0 0.793898 12.501144 3.462033 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104301 8.979496 37 1 0 -0.985712 6.851968 10.484577 38 1 0 0.697499 5.832642 11.965093 39 1 0 3.163994 4.935049 8.549194 40 1 0 1.454701 5.937312 7.061545 41 1 0 1.972474 8.706361 2.480771 42 1 0 0.542964 10.955976 -0.885305 43 1 0 -1.530239 11.547967 0.425599 44 1 0 -0.974818 11.057158 4.873905 45 1 0 -0.276674 10.078846 6.177615 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858399 5.491499 2.827683 0.000000 6 N 5.917561 5.159566 6.045908 3.047688 1.349144 7 N 7.604054 5.269164 5.338195 4.416126 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344872 12.619551 13.023941 8.918964 10.073598 10 C 7.198114 5.800827 5.913701 3.990298 2.080796 11 C 6.559109 3.966585 5.036756 3.752902 1.344753 12 C 4.052498 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310325 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886122 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667661 10.763183 5.996320 6.959429 22 C 6.075092 9.888163 11.540063 6.874740 7.861840 23 C 6.759628 10.151787 11.112560 6.676680 7.915312 24 C 6.290320 9.249855 9.821586 5.529566 7.076162 25 C 4.973021 7.936081 8.907323 4.400380 6.065006 26 C 5.254782 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033660 4.571973 29 C 7.848388 3.620348 2.355913 4.946494 5.046132 30 C 6.926492 2.346925 3.614112 4.796913 4.628851 31 C 5.593851 1.355670 4.073099 3.684500 3.622595 32 H 7.992774 6.875035 6.525179 4.707904 3.122795 33 H 6.729563 3.346563 4.852739 4.245486 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236095 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792882 37 H 4.426912 8.677563 11.295257 6.500023 7.202551 38 H 6.776694 10.749523 12.580624 7.893536 8.701429 39 H 7.115675 9.692854 9.658476 5.725140 7.416403 40 H 4.911198 7.321483 7.915222 3.567392 5.592506 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008820 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108973 2.313021 6.127859 3.364892 2.072418 45 H 3.472618 3.844569 6.735674 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379378 6.626886 3.933199 5.938421 48 H 4.646039 3.475291 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080876 11.158361 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846231 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833217 3.156387 10.327393 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995467 8.000920 2.305009 7.760191 7.315937 18 C 5.206122 7.320019 1.376169 6.856138 6.510262 19 C 8.151362 10.288402 6.471241 1.163345 9.003644 20 C 5.573471 7.803257 2.454857 5.389481 6.795779 21 C 6.460428 8.717483 3.724408 4.831534 7.646232 22 C 7.173267 9.427678 4.867730 3.509034 8.248492 23 C 7.104925 9.308353 5.075075 2.592286 8.078860 24 C 6.306461 8.455341 4.238822 3.509326 7.274700 25 C 5.490349 7.664067 2.858257 4.832229 6.592918 26 C 3.957639 4.230536 4.394417 11.253339 4.541658 27 C 4.286508 4.257670 5.157167 11.402659 4.592826 28 C 5.350749 4.781416 6.512091 12.711651 5.403039 29 C 6.051403 5.254593 7.186047 13.809901 6.095256 30 C 5.823483 5.228213 6.663108 13.695454 6.055991 31 C 4.846495 4.735950 5.331370 12.482962 5.329604 32 H 2.100616 2.150656 6.333932 9.546152 1.081663 33 H 3.230938 2.150396 6.103616 12.181210 3.146720 34 H 3.242442 4.990801 1.872158 8.084276 4.356826 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859358 8.892604 3.348997 7.722078 8.169182 37 H 6.822571 9.040807 4.065994 5.637479 8.038255 38 H 7.993615 10.234020 5.828130 3.490046 9.040015 39 H 6.579107 8.604992 4.881074 3.490969 7.419552 40 H 5.108920 7.160919 2.511430 5.648299 6.178958 41 H 4.072647 4.328644 4.902459 10.587078 4.387733 42 H 6.988586 5.960183 8.262369 14.807794 6.902756 43 H 6.628584 5.918268 7.425753 14.614156 6.840129 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134489 3.762448 46 H 5.590980 6.852752 2.959203 9.580337 6.575514 47 H 6.617593 7.836830 3.472904 10.541611 7.684862 48 H 6.029063 6.810070 4.157570 11.271064 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661971 4.345315 19 C 10.280021 8.883221 8.850714 8.889018 9.228094 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323226 6.462143 6.129666 6.763791 22 C 9.165997 7.399234 7.522838 7.323899 7.872013 23 C 9.168626 7.597675 7.555122 7.514638 7.902952 24 C 8.297147 6.772467 6.532918 6.569593 6.831164 25 C 7.330953 5.582337 5.284275 5.209799 5.523561 26 C 3.187113 2.502820 1.520209 2.534754 3.001413 27 C 3.557224 3.558732 2.529371 3.631771 3.688146 28 C 4.185280 4.691551 3.804255 4.784202 4.697724 29 C 4.494315 5.048776 4.347008 5.135726 5.138225 30 C 4.200981 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595694 7.552472 33 H 1.080664 2.847656 3.526294 4.801460 5.821269 34 H 4.363946 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685927 5.840159 4.953271 5.697673 37 H 8.534426 6.468479 6.753689 6.299223 7.052523 38 H 9.997457 8.253912 8.482764 8.257869 8.857808 39 H 8.553760 7.242093 6.880417 7.045114 7.164646 40 H 6.797414 5.117046 4.578734 4.582205 4.736066 41 H 3.863147 3.802523 2.722930 3.875166 3.838191 42 H 5.318336 6.093920 5.431328 6.189490 6.109570 43 H 4.864531 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875304 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926014 7.030308 8.799315 7.104436 33 H 5.676931 7.564190 7.156227 11.192510 8.008397 34 H 2.412849 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765634 8.639023 13.542160 9.826066 44 H 3.359463 5.080249 4.953295 9.799773 6.063466 45 H 2.558973 3.872417 3.486079 8.044669 4.415516 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849507 6.649630 27 C 8.627091 9.520718 9.268772 8.057576 6.989297 28 C 10.013389 10.905028 10.627664 9.395688 8.354497 29 C 10.780255 11.773029 11.622380 10.444192 9.319614 30 C 10.267463 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.864000 8.295887 8.019387 7.269296 6.781706 33 H 9.012497 9.970224 10.029820 9.139169 8.090586 34 H 5.029989 5.920672 5.768064 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951748 8.568086 7.305826 6.341268 42 H 11.858826 12.839141 12.658992 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956719 44 H 7.009047 8.164354 8.485001 7.726749 6.498026 45 H 5.334283 6.431837 6.740008 6.042420 4.861749 46 H 6.414794 7.393734 7.255769 6.089323 4.861995 47 H 6.811159 7.960483 8.092411 7.110144 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412855 6.188463 6.973887 7.048308 33 H 3.029079 3.507940 3.875431 3.858528 3.417130 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272391 9.073487 10.446863 11.099645 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310599 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840383 6.067558 7.410611 8.422290 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984713 4.935544 0.000000 35 H 2.822147 7.099984 4.714203 3.478505 0.000000 36 H 7.829289 8.731041 8.488441 5.171716 5.219331 37 H 9.082434 8.324440 9.186748 5.558880 6.815407 38 H 10.966877 9.044759 10.806491 6.942937 8.936762 39 H 9.374388 7.322400 9.420316 4.961574 8.060691 40 H 7.073830 6.434513 7.515121 2.703131 5.604241 41 H 3.371245 5.057996 4.092956 3.176184 4.531398 42 H 3.392061 7.731095 4.620591 6.934214 6.071461 43 H 2.137768 7.852804 3.940823 6.552823 4.572770 44 H 2.797187 5.163289 2.684555 3.641789 2.565134 45 H 4.096345 4.613387 3.793157 2.552761 3.055517 46 H 4.260151 7.309916 6.158293 2.615798 3.063792 47 H 4.433395 8.529696 6.745953 3.862675 2.517371 48 H 3.079701 7.765099 5.621462 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991806 7.243499 5.377659 42 H 11.087140 12.184169 13.834926 11.494831 9.443024 43 H 9.714823 11.114494 13.068577 11.478646 9.188314 44 H 5.966177 7.011661 8.965332 8.253347 6.074633 45 H 4.771191 5.428204 7.243906 6.627309 4.575074 46 H 5.814044 6.860936 8.424834 6.308790 3.967864 47 H 5.432711 7.011888 8.900535 7.515446 5.117085 48 H 6.732088 8.111673 9.907497 8.018162 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523857 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715896281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171837389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -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 383. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 367. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000237 -0.000003053 -0.000001890 2 9 -0.000000480 -0.000001620 -0.000000986 3 9 0.000002190 0.000002628 0.000001248 4 8 0.000000631 0.000000822 0.000000211 5 7 -0.000002218 0.000001215 0.000000957 6 7 -0.000001986 0.000001034 0.000001011 7 7 -0.000003022 0.000002393 0.000001945 8 7 0.000000326 -0.000000939 -0.000000657 9 7 0.000000081 0.000001966 0.000001190 10 6 -0.000002751 0.000002288 0.000002194 11 6 -0.000002309 0.000000672 0.000000891 12 6 -0.000001467 -0.000000377 0.000000079 13 6 0.000000231 -0.000000054 -0.000000181 14 6 0.000000730 -0.000001300 -0.000000928 15 6 0.000002310 -0.000001056 -0.000001066 16 6 0.000000375 -0.000001660 -0.000001101 17 6 -0.000000406 -0.000002509 -0.000001616 18 6 0.000000099 -0.000001382 -0.000000857 19 6 0.000000180 0.000001370 0.000000912 20 6 0.000000030 -0.000000689 -0.000000407 21 6 -0.000000708 -0.000001031 -0.000000647 22 6 -0.000000557 -0.000000449 -0.000000158 23 6 -0.000000027 0.000000720 0.000000462 24 6 0.000000760 0.000001092 0.000000544 25 6 0.000000737 0.000000383 0.000000122 26 6 0.000000533 0.000000219 0.000000087 27 6 0.000001211 0.000001255 0.000000584 28 6 0.000001335 0.000001607 0.000000870 29 6 0.000001160 0.000000874 0.000000303 30 6 0.000000498 -0.000000229 -0.000000212 31 6 0.000000106 -0.000000478 -0.000000300 32 1 -0.000002960 0.000003081 0.000002501 33 1 -0.000002254 0.000000683 0.000000906 34 1 0.000000617 0.000000353 0.000000295 35 1 0.000000324 -0.000001980 -0.000001333 36 1 -0.000000670 -0.000003163 -0.000001854 37 1 -0.000001306 -0.000001875 -0.000000970 38 1 -0.000001231 -0.000000688 -0.000000219 39 1 0.000001370 0.000001911 0.000000984 40 1 0.000001316 0.000000712 0.000000193 41 1 0.000001455 0.000001844 0.000000921 42 1 0.000001360 0.000001156 0.000000504 43 1 0.000000142 -0.000000804 -0.000000541 44 1 -0.000001831 -0.000001027 -0.000000352 45 1 -0.000001718 -0.000000584 -0.000000050 46 1 0.000002711 -0.000000429 -0.000000771 47 1 0.000002718 -0.000001947 -0.000001733 48 1 0.000002601 -0.000000954 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 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 0.000000268 RMS 0.000000053 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= 5.64D-11 DEPred=-1.41D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.95984178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.314044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463414 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095707 6 7 0 2.108410 10.875180 5.925185 7 7 0 2.701499 12.489252 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912756 10 6 0 3.051153 11.699306 5.502497 11 6 0 1.454732 12.114441 4.224614 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735318 5.973446 33 1 0 0.793848 12.501167 3.462046 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104310 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163969 4.935000 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505256 12.134857 7.886120 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763173 5.996312 6.959429 22 C 6.075093 9.888158 11.540052 6.874732 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249860 9.821588 5.529572 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065039 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992791 6.875018 6.525115 4.707908 3.122795 33 H 6.729542 3.346539 4.852766 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426913 8.677552 11.295242 6.500010 7.202538 38 H 6.776696 10.749515 12.580609 7.893525 8.701425 39 H 7.115673 9.692863 9.658483 5.725150 7.416446 40 H 4.911195 7.321493 7.915234 3.567409 5.592552 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008799 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844579 6.735666 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080908 11.158412 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846282 0.000000 11 C 2.203407 1.322025 5.621239 11.238239 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342281 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995488 8.000928 2.305009 7.760191 7.315957 18 C 5.206147 7.320040 1.376169 6.856137 6.510290 19 C 8.151394 10.288450 6.471240 1.163345 9.003694 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460445 8.717497 3.724406 4.831534 7.646255 22 C 7.173287 9.427700 4.867728 3.509034 8.248522 23 C 7.104957 9.308397 5.075074 2.592286 8.078908 24 C 6.306505 8.455403 4.238822 3.509326 7.274763 25 C 5.490394 7.664123 2.858258 4.832229 6.592977 26 C 3.957614 4.230525 4.394417 11.253336 4.541635 27 C 4.286469 4.257659 5.157167 11.402654 4.592793 28 C 5.350704 4.781392 6.512092 12.711645 5.402995 29 C 6.051362 5.254559 7.186047 13.809896 6.095210 30 C 5.823452 5.228179 6.663108 13.695450 6.055952 31 C 4.846472 4.735925 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333963 9.546218 1.081664 33 H 3.230938 2.150396 6.103625 12.181237 3.146720 34 H 3.242449 4.990828 1.872160 8.084273 4.356845 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859380 8.892610 3.348997 7.722076 8.169203 37 H 6.822576 9.040802 4.065991 5.637480 8.038262 38 H 7.993627 10.234032 5.828127 3.490047 9.040035 39 H 6.579159 8.605070 4.881075 3.490968 7.419629 40 H 5.108975 7.160991 2.511432 5.648299 6.179030 41 H 4.072606 4.328645 4.902459 10.587071 4.387705 42 H 6.988543 5.960145 8.262369 14.807788 6.902705 43 H 6.628556 5.918228 7.425753 14.614154 6.840091 44 H 3.262609 3.967644 4.052720 10.891571 4.125042 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472901 10.541606 7.684864 48 H 6.029049 6.810066 4.157567 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811076 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732612 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463734 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166005 7.399224 7.522831 7.323896 7.872012 23 C 9.168653 7.597675 7.555120 7.514636 7.902948 24 C 8.297190 6.772478 6.532922 6.569592 6.831157 25 C 7.330994 5.582349 5.284281 5.209799 5.523554 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557225 3.558727 2.529371 3.631774 3.688152 28 C 4.185272 4.691547 3.804255 4.784205 4.697730 29 C 4.494298 5.048774 4.347008 5.135729 5.138230 30 C 4.200958 4.366715 3.844401 4.425721 4.666322 31 C 3.552299 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595698 7.552470 33 H 1.080664 2.847655 3.526305 4.801458 5.821274 34 H 4.363968 2.663330 1.921356 2.472349 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534410 6.468457 6.753674 6.299218 7.052526 38 H 9.997455 8.253896 8.482753 8.257866 8.857809 39 H 8.553819 7.242111 6.880426 7.045115 7.164637 40 H 6.797470 5.117068 4.578747 4.582206 4.736055 41 H 3.863156 3.802518 2.722929 3.875169 3.838197 42 H 5.318316 6.093917 5.431328 6.189493 6.109574 43 H 4.864503 5.049448 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574570 11.406490 7.713096 32 H 6.758228 7.926044 7.030345 8.799379 7.104484 33 H 5.676928 7.564177 7.156228 11.192535 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889233 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080233 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949288 7.849510 6.649635 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773020 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864035 8.295930 8.019448 7.269372 6.781775 33 H 9.012489 9.970224 10.029841 9.139207 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359973 43 H 11.003263 12.152270 12.248428 11.207981 9.956723 44 H 7.009028 8.164338 8.484996 7.726754 6.498031 45 H 5.334269 6.431824 6.740005 6.042427 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412813 6.188408 6.973831 7.048263 33 H 3.029091 3.507965 3.875452 3.858534 3.417121 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764320 12.310587 39 H 8.075400 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422301 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433624 48 H 2.665100 3.207614 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966279 4.162825 0.000000 34 H 4.428309 4.984732 4.935569 0.000000 35 H 2.822147 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731072 8.488424 5.171716 5.219332 37 H 9.082421 8.324459 9.186722 5.558869 6.815403 38 H 10.966866 9.044793 10.806481 6.942928 8.936759 39 H 9.374396 7.322490 9.420370 4.961582 8.060692 40 H 7.073840 6.434593 7.515172 2.703147 5.604243 41 H 3.371245 5.057959 4.092989 3.176182 4.531401 42 H 3.392061 7.731033 4.620595 6.934213 6.071464 43 H 2.137768 7.852761 3.940803 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055527 46 H 4.260151 7.309917 6.158307 2.615795 3.063792 47 H 4.433394 8.529698 6.745952 3.862673 2.517371 48 H 3.079701 7.765086 5.621467 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243507 5.377673 42 H 11.087140 12.184155 13.834913 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966160 7.011631 8.965310 8.253360 6.074648 45 H 4.771188 5.428181 7.243887 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308778 3.967850 47 H 5.432718 7.011898 8.900541 7.515431 5.117068 48 H 6.732093 8.111673 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911577 4.844840 48 H 3.563059 5.188498 4.586299 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718080091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174020659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. 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 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3086 756. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000206 -0.000002971 -0.000001899 2 9 -0.000000510 -0.000001548 -0.000000859 3 9 0.000002049 0.000002648 0.000001341 4 8 0.000000619 0.000000686 0.000000527 5 7 -0.000001773 0.000000238 0.000000620 6 7 -0.000002513 0.000001851 0.000001633 7 7 -0.000002683 0.000001988 0.000001697 8 7 0.000000501 -0.000000820 -0.000000650 9 7 0.000000208 0.000001917 0.000001298 10 6 -0.000002713 0.000002190 0.000001861 11 6 -0.000002496 0.000001580 0.000001458 12 6 -0.000001366 -0.000000336 -0.000000021 13 6 0.000000012 -0.000000264 -0.000000092 14 6 0.000000786 -0.000001274 -0.000000987 15 6 0.000002282 -0.000001223 -0.000001223 16 6 0.000000394 -0.000001614 -0.000001094 17 6 -0.000000333 -0.000002598 -0.000001496 18 6 -0.000000035 -0.000001404 -0.000000950 19 6 -0.000000232 0.000001552 0.000000597 20 6 0.000000018 -0.000000674 -0.000000500 21 6 -0.000000661 -0.000001130 -0.000000394 22 6 -0.000000622 -0.000000421 -0.000000161 23 6 0.000000255 0.000000610 0.000000456 24 6 0.000000804 0.000001073 0.000000735 25 6 0.000000848 0.000000395 0.000000126 26 6 0.000000482 0.000000150 -0.000000036 27 6 0.000001124 0.000001279 0.000000618 28 6 0.000001595 0.000001575 0.000000628 29 6 0.000001096 0.000000872 0.000000391 30 6 0.000000401 -0.000000183 -0.000000209 31 6 0.000000217 -0.000000594 -0.000000419 32 1 -0.000003009 0.000003034 0.000002489 33 1 -0.000002294 0.000000704 0.000000845 34 1 0.000000494 0.000000554 0.000000083 35 1 0.000000391 -0.000001984 -0.000001319 36 1 -0.000000744 -0.000003142 -0.000001892 37 1 -0.000001318 -0.000001912 -0.000000975 38 1 -0.000001262 -0.000000699 -0.000000256 39 1 0.000001348 0.000001957 0.000000957 40 1 0.000001335 0.000000702 0.000000207 41 1 0.000001458 0.000001855 0.000000903 42 1 0.000001377 0.000001157 0.000000473 43 1 0.000000174 -0.000000802 -0.000000544 44 1 -0.000001832 -0.000001014 -0.000000279 45 1 -0.000001695 -0.000000675 -0.000000137 46 1 0.000002705 -0.000000424 -0.000000762 47 1 0.000002733 -0.000001905 -0.000001716 48 1 0.000002593 -0.000000955 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000060 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= -7.28D-12 DEPred=-1.31D-11 R= 5.54D-01 Trust test= 5.54D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.60245454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.907108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706137 2 9 0 -2.014575 10.796686 2.824241 3 9 0 2.463391 9.476721 0.053987 4 8 0 1.049182 8.394205 4.507035 5 7 0 1.083144 11.159722 5.095717 6 7 0 2.108394 10.875176 5.925225 7 7 0 2.701539 12.489213 4.454505 8 7 0 -0.529407 7.361515 6.476528 9 7 0 3.815047 4.264657 11.912759 10 6 0 3.051158 11.699281 5.502542 11 6 0 1.454771 12.114416 4.224618 12 6 0 -0.144500 10.404042 5.144505 13 6 0 -0.084156 9.167640 4.204674 14 6 0 -1.387674 8.321927 4.372470 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736831 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089852 6.417441 10.052383 22 6 0 0.857290 5.853072 10.892009 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251972 5.351368 8.964670 25 6 0 1.295255 5.915042 8.134226 26 6 0 0.062669 9.644585 2.768707 27 6 0 1.203441 9.323683 2.033162 28 6 0 1.350276 9.800748 0.738561 29 6 0 0.393801 10.599930 0.128330 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144981 32 1 0 4.024239 11.735289 5.973513 33 1 0 0.793910 12.501137 3.462028 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104298 8.979495 37 1 0 -0.985719 6.851954 10.484576 38 1 0 0.697493 5.832630 11.965092 39 1 0 3.164002 4.935065 8.549196 40 1 0 1.454709 5.937326 7.061547 41 1 0 1.972471 8.706359 2.480769 42 1 0 0.542960 10.955973 -0.885308 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974816 11.057161 4.873904 45 1 0 -0.276675 10.078847 6.177614 46 1 0 -0.498258 6.482904 3.650938 47 1 0 -2.273625 6.494582 3.601255 48 1 0 -1.346448 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414150 3.858401 5.491503 2.827681 0.000000 6 N 5.917560 5.159568 6.045919 3.047689 1.349144 7 N 7.604056 5.269168 5.338200 4.416121 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351245 9 N 9.344871 12.619550 13.023941 8.918964 10.073593 10 C 7.198113 5.800830 5.913713 3.990297 2.080796 11 C 6.559112 3.966589 5.036755 3.752896 1.344753 12 C 4.052501 3.005823 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985708 5.900300 2.441639 3.831593 15 C 3.744789 3.803045 5.648894 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714952 6.302190 9.520447 4.940418 5.874492 18 C 2.541750 6.310325 8.754661 4.026181 5.293004 19 C 8.184145 11.505255 12.134865 7.886122 9.076835 20 C 3.979980 7.583740 9.424506 4.683724 5.987614 21 C 4.700482 8.667663 10.763186 5.996323 6.959432 22 C 6.075092 9.888166 11.540066 6.874742 7.861842 23 C 6.759628 10.151787 11.112561 6.676680 7.915308 24 C 6.290320 9.249853 9.821584 5.529564 7.076153 25 C 4.973021 7.936079 8.907320 4.400377 6.064997 26 C 5.254783 2.375997 3.627857 2.357635 2.958375 27 C 6.423553 3.626454 2.351176 2.647219 3.572779 28 C 7.602477 4.082177 1.346350 4.033660 4.571977 29 C 7.848388 3.620348 2.355913 4.946494 5.046136 30 C 6.926493 2.346925 3.614112 4.796913 4.628854 31 C 5.593852 1.355670 4.073099 3.684500 3.622598 32 H 7.992772 6.875039 6.525194 4.707904 3.122795 33 H 6.729569 3.346567 4.852731 4.245479 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236092 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600179 6.001778 6.792884 37 H 4.426912 8.677568 11.295262 6.500028 7.202559 38 H 6.776694 10.749526 12.580628 7.893540 8.701434 39 H 7.115675 9.692851 9.658471 5.725135 7.416390 40 H 4.911199 7.321480 7.915216 3.567386 5.592492 41 H 6.561698 4.514862 2.593015 2.248479 3.694299 42 H 8.887208 4.508560 2.599714 5.991350 6.008824 43 H 7.368382 2.559783 4.514116 5.766954 5.365680 44 H 4.108978 2.313020 6.127859 3.364892 2.072419 45 H 3.472619 3.844568 6.735675 2.717858 2.046436 46 H 4.221850 4.646650 5.538263 2.603948 5.144010 47 H 3.518538 4.379379 6.626884 3.933199 5.938421 48 H 4.646037 3.475292 4.927536 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428064 6.389122 0.000000 9 N 9.080869 11.158350 7.616916 0.000000 10 C 1.321595 1.358164 5.708355 9.846219 0.000000 11 C 2.203408 1.322025 5.621222 11.238200 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466708 13 C 3.268525 4.342276 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019266 5.690942 15 C 5.704374 6.833216 3.156388 10.327394 6.707127 16 C 4.710058 6.397468 1.304278 8.879969 5.967620 17 C 5.995464 8.000920 2.305009 7.760191 7.315934 18 C 5.206118 7.320016 1.376169 6.856137 6.510257 19 C 8.151355 10.288391 6.471241 1.163345 9.003633 20 C 5.573466 7.803251 2.454857 5.389480 6.795772 21 C 6.460428 8.717484 3.724409 4.831533 7.646230 22 C 7.173265 9.427677 4.867731 3.509034 8.248489 23 C 7.104919 9.308344 5.075075 2.592286 8.078851 24 C 6.306449 8.455326 4.238822 3.509326 7.274684 25 C 5.490337 7.664052 2.858257 4.832229 6.592903 26 C 3.957645 4.230538 4.394417 11.253339 4.541663 27 C 4.286517 4.257673 5.157166 11.402660 4.592834 28 C 5.350759 4.781421 6.512091 12.711652 5.403050 29 C 6.051412 5.254601 7.186047 13.809901 6.095267 30 C 5.823490 5.228220 6.663107 13.695454 6.055999 31 C 4.846500 4.735955 5.331370 12.482962 5.329610 32 H 2.100616 2.150657 6.333926 9.546138 1.081664 33 H 3.230938 2.150396 6.103613 12.181204 3.146720 34 H 3.242441 4.990795 1.872158 8.084276 4.356822 35 H 5.084436 6.085375 3.317765 10.924915 6.119031 36 H 6.859355 8.892604 3.348997 7.722078 8.169180 37 H 6.822575 9.040814 4.065995 5.637479 8.038259 38 H 7.993616 10.234022 5.828130 3.490046 9.040015 39 H 6.579091 8.604970 4.881073 3.490969 7.419531 40 H 5.108904 7.160899 2.511429 5.648298 6.178938 41 H 4.072656 4.328644 4.902458 10.587079 4.387740 42 H 6.988596 5.960192 8.262368 14.807794 6.902767 43 H 6.628590 5.918275 7.425753 14.614156 6.840137 44 H 3.262604 3.967651 4.052727 10.891574 4.125043 45 H 2.527132 4.201039 2.745382 9.134489 3.762446 46 H 5.590982 6.852749 2.959204 9.580339 6.575514 47 H 6.617593 7.836829 3.472904 10.541612 7.684862 48 H 6.029066 6.810070 4.157571 11.271065 6.880232 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732621 4.781335 3.914692 4.691860 18 C 6.619165 4.331640 4.226600 3.661971 4.345315 19 C 10.280014 8.883220 8.850714 8.889018 9.228095 20 C 7.320519 5.299248 5.225588 4.916120 5.463737 21 C 8.294832 6.323231 6.462146 6.129668 6.763791 22 C 9.165998 7.399238 7.522841 7.323900 7.872013 23 C 9.168621 7.597675 7.555123 7.514638 7.902953 24 C 8.297135 6.772464 6.532916 6.569593 6.831167 25 C 7.330942 5.582333 5.284273 5.209799 5.523564 26 C 3.187113 2.502820 1.520209 2.534754 3.001413 27 C 3.557223 3.558732 2.529371 3.631770 3.688144 28 C 4.185280 4.691552 3.804255 4.784201 4.697722 29 C 4.494318 5.048777 4.347008 5.135726 5.138224 30 C 4.200985 4.366716 3.844401 4.425719 4.666319 31 C 3.552320 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157570 6.595694 7.552473 33 H 1.080664 2.847657 3.526291 4.801459 5.821266 34 H 4.363940 2.663326 1.921354 2.472348 3.049197 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.081000 5.685930 5.840160 4.953271 5.697671 37 H 8.534434 6.468488 6.753694 6.299224 7.052522 38 H 9.997462 8.253918 8.482768 8.257871 8.857808 39 H 8.553743 7.242086 6.880413 7.045113 7.164649 40 H 6.797397 5.117037 4.578728 4.582204 4.736069 41 H 3.863143 3.802524 2.722930 3.875165 3.838189 42 H 5.318339 6.093921 5.431328 6.189489 6.109568 43 H 4.864536 5.049448 4.694522 5.099555 5.379721 44 H 2.728050 1.090511 2.193499 2.811298 4.225936 45 H 3.309931 1.091117 2.181709 2.753114 4.188102 46 H 5.988101 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705162 27 C 4.868797 7.214355 6.516003 10.419265 7.308582 28 C 6.129116 8.515602 7.875304 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574572 11.406492 7.713098 32 H 6.758206 7.926010 7.030302 8.799301 7.104428 33 H 5.676932 7.564194 7.156227 11.192504 8.008395 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026869 2.681372 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567640 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359466 5.080254 4.953298 9.799773 6.063468 45 H 2.558972 3.872419 3.486081 8.044669 4.415517 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702954 4.532690 4.421025 9.433054 5.596886 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949292 7.849505 6.649628 27 C 8.627094 9.520721 9.268773 8.057574 6.989294 28 C 10.013392 10.905030 10.627665 9.395686 8.354495 29 C 10.780258 11.773032 11.622380 10.444190 9.319611 30 C 10.267466 11.363594 11.376932 10.291420 9.073728 31 C 8.911886 10.034658 10.110803 9.076646 7.824020 32 H 7.863996 8.295882 8.019375 7.269278 6.781689 33 H 9.012501 9.970226 10.029815 9.139159 8.090576 34 H 5.029991 5.920674 5.768064 4.661262 3.470917 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084695 41 H 8.174452 8.951751 8.568087 7.305824 6.341265 42 H 11.858829 12.839144 12.658993 11.460994 10.359967 43 H 11.003273 12.152280 12.248431 11.207976 9.956717 44 H 7.009053 8.164359 8.485002 7.726747 6.498024 45 H 5.334289 6.431841 6.740009 6.042417 4.861745 46 H 6.414794 7.393735 7.255771 6.089326 4.861998 47 H 6.811157 7.960481 8.092412 7.110147 5.798327 48 H 7.818127 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507800 5.412865 6.188477 6.973900 7.048317 33 H 3.029075 3.507932 3.875424 3.858525 3.417130 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272396 9.073492 10.446868 11.099650 10.461899 38 H 9.975344 10.539765 11.925060 12.764337 12.310602 39 H 8.075388 8.097064 9.379258 10.520251 10.510307 40 H 5.840378 6.067553 7.410606 8.422286 8.265232 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465143 5.683978 6.108593 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257801 47 H 4.009231 4.748970 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966962 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364426 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984710 4.935538 0.000000 35 H 2.822147 7.099984 4.714205 3.478505 0.000000 36 H 7.829291 8.731036 8.488447 5.171717 5.219331 37 H 9.082439 8.324441 9.186758 5.558884 6.815409 38 H 10.966880 9.044757 10.806497 6.942940 8.936762 39 H 9.374384 7.322376 9.420300 4.961570 8.060690 40 H 7.073825 6.434491 7.515105 2.703125 5.604240 41 H 3.371245 5.058006 4.092947 3.176184 4.531397 42 H 3.392061 7.731109 4.620588 6.934214 6.071460 43 H 2.137768 7.852814 3.940826 6.552823 4.572770 44 H 2.797186 5.163289 2.684558 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055515 46 H 4.260151 7.309916 6.158288 2.615800 3.063792 47 H 4.433395 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765103 5.621459 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732161 9.991810 7.243494 5.377653 42 H 11.087140 12.184174 13.834930 11.494827 9.443019 43 H 9.714824 11.114499 13.068580 11.478642 9.188310 44 H 5.966182 7.011671 8.965339 8.253342 6.074627 45 H 4.771193 5.428214 7.243912 6.627303 4.575066 46 H 5.814042 6.860935 8.424834 6.308794 3.967869 47 H 5.432707 7.011884 8.900533 7.515450 5.117091 48 H 6.732087 8.111672 9.907497 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956711 4.509635 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455231 6.092838 4.758843 4.400455 47 H 4.916990 6.925779 6.014493 4.911586 4.844832 48 H 3.563051 5.188490 4.586298 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715618064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171559266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2925 2750. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000213 -0.000003077 -0.000001860 2 9 -0.000000478 -0.000001630 -0.000000990 3 9 0.000002203 0.000002629 0.000001240 4 8 0.000000637 0.000000830 0.000000160 5 7 -0.000002405 0.000001178 0.000000974 6 7 -0.000001885 0.000000997 0.000000985 7 7 -0.000002951 0.000002321 0.000002054 8 7 0.000000365 -0.000000957 -0.000000655 9 7 0.000000049 0.000001980 0.000001162 10 6 -0.000002729 0.000002417 0.000002123 11 6 -0.000002220 0.000000686 0.000000909 12 6 -0.000001495 -0.000000420 0.000000072 13 6 0.000000290 -0.000000028 -0.000000169 14 6 0.000000725 -0.000001319 -0.000000928 15 6 0.000002314 -0.000001028 -0.000001040 16 6 0.000000312 -0.000001647 -0.000001126 17 6 -0.000000435 -0.000002488 -0.000001650 18 6 0.000000058 -0.000001389 -0.000000804 19 6 0.000000349 0.000001281 0.000001053 20 6 0.000000031 -0.000000691 -0.000000362 21 6 -0.000000754 -0.000000994 -0.000000708 22 6 -0.000000633 -0.000000416 -0.000000134 23 6 -0.000000070 0.000000735 0.000000465 24 6 0.000000772 0.000001097 0.000000418 25 6 0.000000717 0.000000386 0.000000088 26 6 0.000000516 0.000000228 0.000000101 27 6 0.000001255 0.000001248 0.000000550 28 6 0.000001304 0.000001609 0.000000908 29 6 0.000001157 0.000000879 0.000000298 30 6 0.000000530 -0.000000238 -0.000000225 31 6 0.000000071 -0.000000451 -0.000000300 32 1 -0.000003003 0.000003075 0.000002480 33 1 -0.000002296 0.000000694 0.000000874 34 1 0.000000629 0.000000321 0.000000336 35 1 0.000000310 -0.000001971 -0.000001339 36 1 -0.000000633 -0.000003164 -0.000001870 37 1 -0.000001287 -0.000001875 -0.000000979 38 1 -0.000001225 -0.000000688 -0.000000192 39 1 0.000001386 0.000001897 0.000000987 40 1 0.000001311 0.000000714 0.000000195 41 1 0.000001452 0.000001843 0.000000927 42 1 0.000001358 0.000001155 0.000000510 43 1 0.000000139 -0.000000806 -0.000000536 44 1 -0.000001841 -0.000001021 -0.000000373 45 1 -0.000001720 -0.000000565 -0.000000030 46 1 0.000002715 -0.000000432 -0.000000772 47 1 0.000002716 -0.000001953 -0.000001736 48 1 0.000002602 -0.000000952 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 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 0.000000283 RMS 0.000000063 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.91D-11 DEPred=-1.91D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.29202358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00001 0.00001 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00001 0.00001 0.00850 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00001 -0.00001 -0.01007 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00003 0.00003 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54003 D17 1.47928 -0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00001 -0.00001 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00001 0.00001 0.00670 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 -0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.090421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706142 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463416 9.476740 0.054009 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083134 11.159731 5.095707 6 7 0 2.108411 10.875180 5.925182 7 7 0 2.701497 12.489254 4.454479 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912755 10 6 0 3.051153 11.699307 5.502494 11 6 0 1.454730 12.114442 4.224614 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447254 16 6 0 -1.519661 7.874142 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888156 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316316 10.349438 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295235 5.915005 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033176 28 6 0 1.350295 9.800758 0.738577 29 6 0 0.393820 10.599937 0.128342 30 6 0 -0.749689 10.926430 0.851604 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024245 11.735319 5.973441 33 1 0 0.793845 12.501168 3.462047 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104310 8.979503 37 1 0 -0.985694 6.852003 10.484583 38 1 0 0.697516 5.832670 11.965098 39 1 0 3.163968 4.934999 8.549190 40 1 0 1.454677 5.937269 7.061542 41 1 0 1.972486 8.706367 2.480785 42 1 0 0.542984 10.955984 -0.885294 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974825 11.057147 4.873913 45 1 0 -0.276663 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858390 5.491480 2.827693 0.000000 6 N 5.917578 5.159556 6.045853 3.047680 1.349144 7 N 7.604053 5.269140 5.338171 4.416149 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619550 13.023931 8.918961 10.073619 10 C 7.198126 5.800808 5.913648 3.990306 2.080797 11 C 6.559099 3.966564 5.036752 3.752924 1.344753 12 C 4.052493 3.005828 5.794334 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803039 5.648906 2.946741 5.025110 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184145 11.505255 12.134856 7.886119 9.076860 20 C 3.979980 7.583739 9.424504 4.683722 5.987632 21 C 4.700483 8.667654 10.763172 5.996311 6.959430 22 C 6.075093 9.888158 11.540051 6.874732 7.861845 23 C 6.759627 10.151787 11.112554 6.676677 7.915331 24 C 6.290318 9.249860 9.821588 5.529571 7.076196 25 C 4.973019 7.936086 8.907327 4.400387 6.065040 26 C 5.254782 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647216 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848390 3.620348 2.355913 4.946492 5.046111 30 C 6.926492 2.346925 3.614112 4.796912 4.628832 31 C 5.593850 1.355670 4.073099 3.684499 3.622580 32 H 7.992793 6.875017 6.525109 4.707908 3.122795 33 H 6.729541 3.346538 4.852768 4.245516 2.133539 34 H 4.077373 4.769268 5.746956 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214322 10.600179 6.001775 6.792885 37 H 4.426914 8.677552 11.295241 6.500009 7.202538 38 H 6.776696 10.749515 12.580608 7.893524 8.701426 39 H 7.115673 9.692863 9.658482 5.725150 7.416448 40 H 4.911194 7.321493 7.915234 3.567410 5.592554 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887210 4.508559 2.599714 5.991348 6.008798 43 H 7.368381 2.559783 4.514116 5.766953 5.365657 44 H 4.108955 2.313026 6.127860 3.364893 2.072417 45 H 3.472621 3.844579 6.735666 2.717856 2.046437 46 H 4.221856 4.646646 5.538275 2.603945 5.144014 47 H 3.518549 4.379373 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927549 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389151 0.000000 9 N 9.080909 11.158415 7.616915 0.000000 10 C 1.321595 1.358164 5.708388 9.846285 0.000000 11 C 2.203407 1.322025 5.621240 11.238241 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833219 3.156384 10.327387 6.707125 16 C 4.710075 6.397480 1.304278 8.879968 5.967638 17 C 5.995491 8.000930 2.305009 7.760191 7.315959 18 C 5.206149 7.320041 1.376169 6.856137 6.510293 19 C 8.151396 10.288453 6.471240 1.163345 9.003697 20 C 5.573502 7.803290 2.454856 5.389480 6.795819 21 C 6.460447 8.717499 3.724406 4.831534 7.646257 22 C 7.173289 9.427703 4.867728 3.509034 8.248525 23 C 7.104959 9.308400 5.075074 2.592286 8.078911 24 C 6.306507 8.455406 4.238822 3.509326 7.274767 25 C 5.490396 7.664126 2.858258 4.832229 6.592981 26 C 3.957612 4.230524 4.394417 11.253335 4.541633 27 C 4.286466 4.257658 5.157167 11.402653 4.592790 28 C 5.350700 4.781390 6.512092 12.711644 5.402991 29 C 6.051358 5.254556 7.186048 13.809895 6.095206 30 C 5.823450 5.228176 6.663108 13.695450 6.055949 31 C 4.846470 4.735923 5.331370 12.482960 5.329575 32 H 2.100616 2.150656 6.333965 9.546222 1.081664 33 H 3.230938 2.150395 6.103626 12.181239 3.146720 34 H 3.242449 4.990830 1.872160 8.084272 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859383 8.892611 3.348997 7.722076 8.169205 37 H 6.822578 9.040803 4.065991 5.637480 8.038264 38 H 7.993629 10.234033 5.828127 3.490047 9.040038 39 H 6.579161 8.605074 4.881075 3.490968 7.419633 40 H 5.108977 7.160995 2.511431 5.648299 6.179033 41 H 4.072603 4.328644 4.902459 10.587070 4.387703 42 H 6.988539 5.960141 8.262369 14.807787 6.902701 43 H 6.628554 5.918225 7.425753 14.614153 6.840088 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527144 4.201040 2.745388 9.134485 3.762454 46 H 5.590973 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029049 6.810065 4.157567 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811076 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691865 18 C 6.619177 4.331637 4.226597 3.661970 4.345315 19 C 10.280053 8.883221 8.850711 8.889016 9.228089 20 C 7.320540 5.299246 5.225585 4.916118 5.463734 21 C 8.294831 6.323213 6.462134 6.129663 6.763791 22 C 9.166006 7.399224 7.522830 7.323896 7.872012 23 C 9.168655 7.597675 7.555120 7.514635 7.902948 24 C 8.297193 6.772478 6.532922 6.569592 6.831157 25 C 7.330996 5.582349 5.284281 5.209799 5.523554 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557225 3.558727 2.529371 3.631774 3.688152 28 C 4.185271 4.691546 3.804254 4.784205 4.697730 29 C 4.494296 5.048773 4.347008 5.135729 5.138230 30 C 4.200956 4.366715 3.844401 4.425721 4.666322 31 C 3.552298 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157563 6.595698 7.552469 33 H 1.080664 2.847655 3.526306 4.801458 5.821274 34 H 4.363970 2.663330 1.921356 2.472350 3.049194 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534410 6.468456 6.753674 6.299218 7.052526 38 H 9.997456 8.253896 8.482752 8.257865 8.857809 39 H 8.553821 7.242111 6.880426 7.045114 7.164636 40 H 6.797473 5.117069 4.578747 4.582206 4.736054 41 H 3.863157 3.802518 2.722929 3.875169 3.838198 42 H 5.318314 6.093917 5.431328 6.189493 6.109575 43 H 4.864501 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988114 4.210843 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202176 6.705159 27 C 4.868799 7.214354 6.516002 10.419259 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809451 9.495016 30 C 5.864772 8.201851 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758230 7.926047 7.030348 8.799383 7.104487 33 H 5.676929 7.564177 7.156228 11.192536 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647087 6.839882 42 H 7.644924 10.048568 9.603979 13.824587 10.567637 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359453 5.080233 4.953284 9.799769 6.063457 45 H 2.558980 3.872416 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520708 9.268768 8.057579 6.989301 28 C 10.013379 10.905017 10.627659 9.395690 8.354501 29 C 10.780246 11.773020 11.622376 10.444195 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864038 8.295933 8.019452 7.269376 6.781779 33 H 9.012490 9.970225 10.029842 9.139209 8.090622 34 H 5.029981 5.920665 5.768061 4.661266 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568080 7.305828 6.341273 42 H 11.858816 12.839131 12.658988 11.460999 10.359973 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255763 6.089313 4.861986 47 H 6.811165 7.960486 8.092407 7.110133 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507765 5.412810 6.188403 6.973827 7.048260 33 H 3.029092 3.507967 3.875453 3.858534 3.417120 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761831 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073471 10.446848 11.099630 10.461881 38 H 9.975328 10.539747 11.925041 12.764320 12.310587 39 H 8.075400 8.097076 9.379269 10.520262 10.510318 40 H 5.840395 6.067571 7.410623 8.422301 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364386 0.000000 33 H 2.966278 4.162824 0.000000 34 H 4.428310 4.984733 4.935571 0.000000 35 H 2.822148 7.099983 4.714188 3.478508 0.000000 36 H 7.829288 8.731075 8.488424 5.171716 5.219332 37 H 9.082421 8.324462 9.186721 5.558868 6.815403 38 H 10.966866 9.044797 10.806481 6.942927 8.936758 39 H 9.374396 7.322494 9.420373 4.961581 8.060692 40 H 7.073840 6.434596 7.515174 2.703147 5.604243 41 H 3.371245 5.057955 4.092992 3.176181 4.531401 42 H 3.392061 7.731028 4.620595 6.934213 6.071464 43 H 2.137768 7.852758 3.940802 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565126 45 H 4.096349 4.613395 3.793151 2.552762 3.055527 46 H 4.260151 7.309917 6.158308 2.615795 3.063792 47 H 4.433394 8.529698 6.745952 3.862674 2.517371 48 H 3.079700 7.765085 5.621467 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991790 7.243506 5.377673 42 H 11.087141 12.184154 13.834912 11.494838 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188322 44 H 5.966160 7.011631 8.965309 8.253360 6.074648 45 H 4.771188 5.428180 7.243887 6.627323 4.575095 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432719 7.011898 8.900542 7.515430 5.117067 48 H 6.732093 8.111673 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092838 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911577 4.844840 48 H 3.563060 5.188498 4.586298 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718303332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174243855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000190 -0.000002970 -0.000001882 2 9 -0.000000539 -0.000001540 -0.000000841 3 9 0.000002018 0.000002657 0.000001366 4 8 0.000000618 0.000000672 0.000000561 5 7 -0.000001765 0.000000132 0.000000649 6 7 -0.000002576 0.000001849 0.000001715 7 7 -0.000002644 0.000001906 0.000001862 8 7 0.000000581 -0.000000842 -0.000000637 9 7 0.000000183 0.000001937 0.000001277 10 6 -0.000002667 0.000002311 0.000001645 11 6 -0.000002465 0.000001683 0.000001402 12 6 -0.000001380 -0.000000316 -0.000000013 13 6 0.000000001 -0.000000306 -0.000000061 14 6 0.000000801 -0.000001282 -0.000001008 15 6 0.000002279 -0.000001253 -0.000001250 16 6 0.000000352 -0.000001569 -0.000001105 17 6 -0.000000308 -0.000002607 -0.000001494 18 6 -0.000000087 -0.000001400 -0.000000926 19 6 -0.000000062 0.000001441 0.000000751 20 6 0.000000021 -0.000000676 -0.000000501 21 6 -0.000000662 -0.000001129 -0.000000420 22 6 -0.000000772 -0.000000346 -0.000000115 23 6 0.000000208 0.000000644 0.000000375 24 6 0.000000828 0.000001072 0.000000615 25 6 0.000000808 0.000000421 0.000000124 26 6 0.000000484 0.000000143 -0.000000048 27 6 0.000001120 0.000001282 0.000000614 28 6 0.000001643 0.000001573 0.000000580 29 6 0.000001080 0.000000869 0.000000423 30 6 0.000000397 -0.000000182 -0.000000219 31 6 0.000000241 -0.000000596 -0.000000455 32 1 -0.000003037 0.000003006 0.000002496 33 1 -0.000002325 0.000000708 0.000000834 34 1 0.000000463 0.000000588 0.000000047 35 1 0.000000395 -0.000001981 -0.000001317 36 1 -0.000000747 -0.000003135 -0.000001911 37 1 -0.000001297 -0.000001916 -0.000000970 38 1 -0.000001242 -0.000000702 -0.000000228 39 1 0.000001369 0.000001936 0.000000963 40 1 0.000001341 0.000000686 0.000000219 41 1 0.000001460 0.000001855 0.000000907 42 1 0.000001380 0.000001158 0.000000469 43 1 0.000000178 -0.000000804 -0.000000543 44 1 -0.000001822 -0.000001015 -0.000000265 45 1 -0.000001692 -0.000000693 -0.000000138 46 1 0.000002707 -0.000000423 -0.000000758 47 1 0.000002737 -0.000001894 -0.000001712 48 1 0.000002592 -0.000000952 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 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 0.000000293 RMS 0.000000062 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= -3.59D-11 DEPred=-2.09D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.37872685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.514772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476726 0.053991 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159724 5.095715 6 7 0 2.108397 10.875177 5.925217 7 7 0 2.701530 12.489221 4.454500 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051157 11.699286 5.502533 11 6 0 1.454762 12.114423 4.224618 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447252 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016170 4.736827 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853077 10.892010 23 6 0 2.034609 5.316327 10.349438 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915033 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800750 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024240 11.735294 5.973498 33 1 0 0.793896 12.501145 3.462033 34 1 0 0.850297 7.942220 5.352174 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985712 6.851968 10.484578 38 1 0 0.697499 5.832641 11.965093 39 1 0 3.163993 4.935048 8.549194 40 1 0 1.454701 5.937311 7.061546 41 1 0 1.972475 8.706361 2.480771 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974819 11.057158 4.873905 45 1 0 -0.276673 10.078846 6.177615 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601255 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858398 5.491499 2.827684 0.000000 6 N 5.917561 5.159565 6.045907 3.047688 1.349144 7 N 7.604053 5.269163 5.338194 4.416127 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619551 13.023941 8.918964 10.073599 10 C 7.198114 5.800826 5.913700 3.990299 2.080796 11 C 6.559108 3.966584 5.036756 3.752903 1.344753 12 C 4.052498 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831594 15 C 3.744791 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310325 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134864 7.886122 9.076841 20 C 3.979980 7.583739 9.424507 4.683724 5.987618 21 C 4.700482 8.667661 10.763183 5.996320 6.959430 22 C 6.075093 9.888163 11.540063 6.874740 7.861841 23 C 6.759628 10.151787 11.112560 6.676680 7.915313 24 C 6.290320 9.249855 9.821586 5.529567 7.076163 25 C 4.973021 7.936081 8.907323 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033660 4.571973 29 C 7.848388 3.620348 2.355913 4.946494 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992774 6.875034 6.525176 4.707904 3.122795 33 H 6.729562 3.346562 4.852740 4.245488 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792882 37 H 4.426912 8.677563 11.295257 6.500023 7.202552 38 H 6.776694 10.749523 12.580624 7.893536 8.701430 39 H 7.115675 9.692854 9.658476 5.725140 7.416404 40 H 4.911198 7.321484 7.915222 3.567392 5.592508 41 H 6.561699 4.514862 2.593015 2.248479 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108972 2.313021 6.127859 3.364892 2.072418 45 H 3.472618 3.844569 6.735674 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379378 6.626887 3.933199 5.938421 48 H 4.646039 3.475291 4.927539 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389127 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846233 0.000000 11 C 2.203408 1.322025 5.621226 11.238209 2.086595 12 C 2.430438 3.594993 3.343563 9.958883 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833217 3.156387 10.327392 6.707126 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995468 8.000920 2.305009 7.760191 7.315937 18 C 5.206123 7.320020 1.376169 6.856137 6.510263 19 C 8.151364 10.288404 6.471241 1.163345 9.003646 20 C 5.573473 7.803259 2.454857 5.389480 6.795781 21 C 6.460430 8.717485 3.724408 4.831533 7.646234 22 C 7.173269 9.427680 4.867730 3.509034 8.248495 23 C 7.104927 9.308356 5.075075 2.592286 8.078863 24 C 6.306463 8.455344 4.238822 3.509326 7.274703 25 C 5.490351 7.664069 2.858258 4.832229 6.592920 26 C 3.957639 4.230536 4.394417 11.253339 4.541657 27 C 4.286507 4.257670 5.157167 11.402659 4.592825 28 C 5.350748 4.781415 6.512092 12.711651 5.403038 29 C 6.051402 5.254592 7.186047 13.809901 6.095255 30 C 5.823483 5.228212 6.663108 13.695454 6.055989 31 C 4.846494 4.735949 5.331370 12.482962 5.329603 32 H 2.100616 2.150656 6.333933 9.546155 1.081663 33 H 3.230938 2.150396 6.103616 12.181212 3.146720 34 H 3.242443 4.990802 1.872158 8.084276 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859359 8.892604 3.348997 7.722077 8.169183 37 H 6.822572 9.040808 4.065994 5.637479 8.038257 38 H 7.993616 10.234022 5.828129 3.490046 9.040017 39 H 6.579109 8.604995 4.881074 3.490969 7.419555 40 H 5.108922 7.160922 2.511430 5.648299 6.178961 41 H 4.072646 4.328644 4.902459 10.587078 4.387733 42 H 6.988585 5.960182 8.262369 14.807794 6.902754 43 H 6.628583 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134489 3.762448 46 H 5.590980 6.852752 2.959202 9.580337 6.575515 47 H 6.617593 7.836830 3.472904 10.541610 7.684863 48 H 6.029063 6.810069 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661971 4.345315 19 C 10.280023 8.883221 8.850714 8.889018 9.228093 20 C 7.320523 5.299247 5.225588 4.916120 5.463736 21 C 8.294830 6.323226 6.462143 6.129667 6.763791 22 C 9.165999 7.399234 7.522839 7.323899 7.872013 23 C 9.168628 7.597675 7.555122 7.514638 7.902952 24 C 8.297149 6.772468 6.532918 6.569593 6.831164 25 C 7.330955 5.582338 5.284276 5.209799 5.523561 26 C 3.187113 2.502820 1.520209 2.534754 3.001413 27 C 3.557225 3.558731 2.529371 3.631771 3.688146 28 C 4.185280 4.691551 3.804255 4.784202 4.697724 29 C 4.494315 5.048776 4.347008 5.135726 5.138226 30 C 4.200980 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552471 33 H 1.080664 2.847656 3.526295 4.801460 5.821270 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685927 5.840159 4.953271 5.697673 37 H 8.534426 6.468479 6.753689 6.299223 7.052523 38 H 9.997458 8.253912 8.482764 8.257869 8.857808 39 H 8.553762 7.242093 6.880417 7.045114 7.164646 40 H 6.797416 5.117046 4.578734 4.582205 4.736065 41 H 3.863148 3.802523 2.722930 3.875166 3.838191 42 H 5.318335 6.093920 5.431328 6.189490 6.109570 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308582 28 C 6.129116 8.515602 7.875304 11.751343 8.693170 29 C 6.577127 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926015 7.030310 8.799318 7.104439 33 H 5.676931 7.564190 7.156227 11.192512 8.008398 34 H 2.412849 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567640 43 H 6.510054 8.765634 8.639023 13.542160 9.826066 44 H 3.359463 5.080249 4.953295 9.799773 6.063466 45 H 2.558973 3.872417 3.486079 8.044669 4.415516 46 H 2.756285 4.797810 4.168873 8.518046 5.050299 47 H 2.702954 4.532692 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849507 6.649630 27 C 8.627091 9.520719 9.268773 8.057577 6.989297 28 C 10.013389 10.905028 10.627664 9.395688 8.354498 29 C 10.780255 11.773029 11.622380 10.444193 9.319614 30 C 10.267463 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.864002 8.295890 8.019390 7.269299 6.781708 33 H 9.012497 9.970225 10.029821 9.139171 8.090587 34 H 5.029989 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951748 8.568086 7.305827 6.341268 42 H 11.858826 12.839141 12.658992 11.460997 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956719 44 H 7.009047 8.164354 8.485001 7.726750 6.498026 45 H 5.334284 6.431837 6.740009 6.042421 4.861749 46 H 6.414794 7.393734 7.255769 6.089322 4.861995 47 H 6.811159 7.960482 8.092411 7.110143 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412853 6.188462 6.973885 7.048306 33 H 3.029080 3.507941 3.875432 3.858529 3.417130 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272391 9.073487 10.446863 11.099645 10.461894 38 H 9.975341 10.539761 11.925056 12.764333 12.310599 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840383 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984714 4.935545 0.000000 35 H 2.822147 7.099984 4.714203 3.478505 0.000000 36 H 7.829289 8.731042 8.488440 5.171716 5.219331 37 H 9.082434 8.324441 9.186748 5.558880 6.815407 38 H 10.966877 9.044762 10.806492 6.942937 8.936762 39 H 9.374388 7.322403 9.420318 4.961574 8.060691 40 H 7.073830 6.434515 7.515123 2.703131 5.604241 41 H 3.371245 5.057995 4.092958 3.176184 4.531398 42 H 3.392061 7.731093 4.620591 6.934214 6.071461 43 H 2.137768 7.852803 3.940823 6.552823 4.572770 44 H 2.797187 5.163290 2.684554 3.641789 2.565134 45 H 4.096345 4.613387 3.793156 2.552760 3.055517 46 H 4.260151 7.309916 6.158294 2.615798 3.063792 47 H 4.433395 8.529696 6.745953 3.862674 2.517371 48 H 3.079701 7.765098 5.621463 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991806 7.243499 5.377659 42 H 11.087140 12.184169 13.834926 11.494831 9.443024 43 H 9.714823 11.114494 13.068577 11.478646 9.188314 44 H 5.966176 7.011661 8.965331 8.253347 6.074633 45 H 4.771191 5.428204 7.243906 6.627310 4.575074 46 H 5.814044 6.860935 8.424834 6.308789 3.967864 47 H 5.432711 7.011888 8.900535 7.515445 5.117085 48 H 6.732089 8.111673 9.907496 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715734618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171675734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000016 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1282 692. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2270 255. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000245 -0.000003053 -0.000001899 2 9 -0.000000481 -0.000001625 -0.000000988 3 9 0.000002190 0.000002627 0.000001247 4 8 0.000000629 0.000000827 0.000000219 5 7 -0.000002236 0.000001235 0.000001021 6 7 -0.000002000 0.000001018 0.000000940 7 7 -0.000003006 0.000002456 0.000001980 8 7 0.000000305 -0.000000937 -0.000000668 9 7 0.000000078 0.000001968 0.000001187 10 6 -0.000002753 0.000002274 0.000002203 11 6 -0.000002302 0.000000581 0.000000848 12 6 -0.000001458 -0.000000355 0.000000092 13 6 0.000000228 -0.000000041 -0.000000186 14 6 0.000000725 -0.000001294 -0.000000921 15 6 0.000002311 -0.000001060 -0.000001068 16 6 0.000000398 -0.000001666 -0.000001081 17 6 -0.000000404 -0.000002511 -0.000001611 18 6 0.000000117 -0.000001378 -0.000000876 19 6 0.000000212 0.000001351 0.000000942 20 6 0.000000031 -0.000000691 -0.000000410 21 6 -0.000000713 -0.000001030 -0.000000650 22 6 -0.000000591 -0.000000433 -0.000000144 23 6 -0.000000025 0.000000720 0.000000456 24 6 0.000000762 0.000001094 0.000000508 25 6 0.000000731 0.000000387 0.000000118 26 6 0.000000537 0.000000221 0.000000089 27 6 0.000001199 0.000001255 0.000000595 28 6 0.000001345 0.000001604 0.000000867 29 6 0.000001157 0.000000875 0.000000299 30 6 0.000000491 -0.000000228 -0.000000208 31 6 0.000000118 -0.000000477 -0.000000292 32 1 -0.000002955 0.000003086 0.000002503 33 1 -0.000002258 0.000000686 0.000000896 34 1 0.000000622 0.000000353 0.000000292 35 1 0.000000324 -0.000001982 -0.000001333 36 1 -0.000000674 -0.000003163 -0.000001850 37 1 -0.000001305 -0.000001876 -0.000000970 38 1 -0.000001230 -0.000000689 -0.000000216 39 1 0.000001372 0.000001910 0.000000985 40 1 0.000001317 0.000000712 0.000000199 41 1 0.000001456 0.000001844 0.000000920 42 1 0.000001361 0.000001156 0.000000501 43 1 0.000000142 -0.000000803 -0.000000543 44 1 -0.000001831 -0.000001030 -0.000000350 45 1 -0.000001719 -0.000000586 -0.000000058 46 1 0.000002709 -0.000000428 -0.000000772 47 1 0.000002719 -0.000001947 -0.000001733 48 1 0.000002601 -0.000000955 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000057 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= -3.46D-11 DEPred=-1.51D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.00006168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 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2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 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0.00000 -3.13811 D30 0.94409 -0.00000 0.00000 0.00001 0.00001 0.94410 D31 3.06640 0.00000 0.00000 0.00001 0.00001 3.06642 D32 -1.10369 0.00000 0.00000 0.00001 0.00001 -1.10368 D33 3.06501 -0.00000 0.00000 0.00001 0.00001 3.06502 D34 -1.09586 0.00000 0.00000 0.00001 0.00001 -1.09585 D35 1.01723 0.00000 0.00000 0.00001 0.00001 1.01724 D36 -1.11996 -0.00000 0.00000 0.00001 0.00001 -1.11995 D37 1.00235 0.00000 0.00000 0.00001 0.00001 1.00236 D38 3.11544 0.00000 0.00000 0.00001 0.00001 3.11546 D39 -1.04035 0.00000 0.00000 0.00000 0.00000 -1.04035 D40 1.07900 0.00000 0.00000 0.00000 0.00000 1.07900 D41 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D42 3.12869 0.00000 0.00000 0.00000 0.00000 3.12869 D43 -1.03514 0.00000 0.00000 -0.00000 -0.00000 -1.03514 D44 1.03102 -0.00000 0.00000 0.00000 0.00000 1.03102 D45 1.03268 -0.00000 0.00000 0.00000 0.00000 1.03268 D46 -3.13116 0.00000 0.00000 0.00000 0.00000 -3.13116 D47 -1.06499 -0.00000 0.00000 0.00000 0.00000 -1.06499 D48 -0.03458 0.00000 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0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.380346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463414 9.476738 0.054007 4 8 0 1.049185 8.394200 4.507040 5 7 0 1.083135 11.159730 5.095707 6 7 0 2.108410 10.875179 5.925185 7 7 0 2.701499 12.489252 4.454482 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815039 4.264636 11.912756 10 6 0 3.051153 11.699306 5.502498 11 6 0 1.454733 12.114440 4.224614 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321922 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417462 10.052388 22 6 0 0.857300 5.853089 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800757 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735318 5.973447 33 1 0 0.793850 12.501166 3.462045 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104310 8.979502 37 1 0 -0.985695 6.852001 10.484582 38 1 0 0.697514 5.832669 11.965097 39 1 0 3.163969 4.935002 8.549190 40 1 0 1.454679 5.937272 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494576 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491482 2.827692 0.000000 6 N 5.917576 5.159557 6.045858 3.047680 1.349144 7 N 7.604052 5.269142 5.338174 4.416147 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619550 13.023933 8.918962 10.073617 10 C 7.198125 5.800810 5.913653 3.990306 2.080796 11 C 6.559099 3.966566 5.036752 3.752922 1.344753 12 C 4.052493 3.005828 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025110 16 C 1.735309 4.200125 7.172807 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754660 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987631 21 C 4.700483 8.667655 10.763173 5.996312 6.959429 22 C 6.075093 9.888158 11.540052 6.874733 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290319 9.249859 9.821588 5.529571 7.076193 25 C 4.973019 7.936086 8.907327 4.400386 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992791 6.875018 6.525116 4.707908 3.122795 33 H 6.729543 3.346540 4.852765 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426913 8.677552 11.295242 6.500010 7.202538 38 H 6.776695 10.749515 12.580609 7.893525 8.701425 39 H 7.115673 9.692862 9.658482 5.725150 7.416444 40 H 4.911195 7.321492 7.915234 3.567409 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844579 6.735667 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144013 47 H 3.518548 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475286 4.927547 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080907 11.158410 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846281 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958882 3.466709 13 C 3.268514 4.342281 2.936266 9.932650 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833220 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995488 8.000928 2.305009 7.760191 7.315957 18 C 5.206146 7.320039 1.376169 6.856137 6.510290 19 C 8.151393 10.288448 6.471240 1.163345 9.003693 20 C 5.573500 7.803287 2.454857 5.389480 6.795816 21 C 6.460445 8.717497 3.724406 4.831534 7.646255 22 C 7.173287 9.427700 4.867729 3.509034 8.248522 23 C 7.104956 9.308396 5.075074 2.592286 8.078907 24 C 6.306503 8.455402 4.238822 3.509326 7.274762 25 C 5.490392 7.664122 2.858258 4.832229 6.592976 26 C 3.957614 4.230525 4.394417 11.253336 4.541636 27 C 4.286469 4.257659 5.157167 11.402653 4.592794 28 C 5.350705 4.781393 6.512092 12.711644 5.402995 29 C 6.051362 5.254560 7.186047 13.809895 6.095211 30 C 5.823453 5.228179 6.663108 13.695450 6.055953 31 C 4.846472 4.735926 5.331369 12.482960 5.329577 32 H 2.100616 2.150656 6.333962 9.546216 1.081664 33 H 3.230938 2.150396 6.103625 12.181236 3.146720 34 H 3.242449 4.990828 1.872160 8.084272 4.356845 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859380 8.892610 3.348997 7.722076 8.169203 37 H 6.822576 9.040802 4.065991 5.637480 8.038263 38 H 7.993627 10.234031 5.828127 3.490047 9.040035 39 H 6.579157 8.605068 4.881075 3.490968 7.419627 40 H 5.108973 7.160989 2.511431 5.648299 6.179028 41 H 4.072607 4.328645 4.902459 10.587071 4.387706 42 H 6.988543 5.960145 8.262369 14.807788 6.902706 43 H 6.628557 5.918229 7.425753 14.614154 6.840091 44 H 3.262609 3.967644 4.052720 10.891570 4.125042 45 H 2.527143 4.201040 2.745387 9.134484 3.762453 46 H 5.590974 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472901 10.541606 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811076 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225585 4.916118 5.463734 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166005 7.399224 7.522831 7.323896 7.872012 23 C 9.168653 7.597674 7.555120 7.514636 7.902948 24 C 8.297189 6.772477 6.532922 6.569592 6.831157 25 C 7.330993 5.582348 5.284281 5.209799 5.523555 26 C 3.187108 2.502818 1.520209 2.534755 3.001415 27 C 3.557224 3.558727 2.529371 3.631774 3.688151 28 C 4.185271 4.691547 3.804255 4.784204 4.697730 29 C 4.494297 5.048774 4.347008 5.135729 5.138230 30 C 4.200958 4.366715 3.844401 4.425721 4.666322 31 C 3.552299 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595698 7.552470 33 H 1.080664 2.847655 3.526304 4.801458 5.821273 34 H 4.363968 2.663330 1.921356 2.472350 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534410 6.468457 6.753675 6.299218 7.052526 38 H 9.997456 8.253897 8.482753 8.257866 8.857809 39 H 8.553817 7.242110 6.880426 7.045114 7.164637 40 H 6.797468 5.117067 4.578746 4.582206 4.736055 41 H 3.863156 3.802518 2.722929 3.875169 3.838197 42 H 5.318316 6.093917 5.431328 6.189493 6.109574 43 H 4.864504 5.049448 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864771 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830118 6.574570 11.406489 7.713096 32 H 6.758228 7.926044 7.030344 8.799378 7.104483 33 H 5.676928 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603978 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949288 7.849510 6.649635 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627660 9.395690 8.354501 29 C 10.780247 11.773020 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076651 7.824026 32 H 7.864035 8.295929 8.019447 7.269370 6.781774 33 H 9.012490 9.970224 10.029840 9.139206 8.090619 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341272 42 H 11.858817 12.839132 12.658988 11.460999 10.359973 43 H 11.003263 12.152270 12.248428 11.207981 9.956722 44 H 7.009028 8.164339 8.484996 7.726754 6.498031 45 H 5.334269 6.431824 6.740005 6.042427 4.861758 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960485 8.092408 7.110134 5.798314 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973832 7.048264 33 H 3.029090 3.507964 3.875451 3.858533 3.417121 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199507 37 H 8.272377 9.073472 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764321 12.310588 39 H 8.075400 8.097076 9.379269 10.520262 10.510318 40 H 5.840395 6.067571 7.410622 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679657 6.002528 5.433624 48 H 2.665100 3.207614 3.966971 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966278 4.162825 0.000000 34 H 4.428309 4.984731 4.935568 0.000000 35 H 2.822148 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731072 8.488425 5.171716 5.219332 37 H 9.082421 8.324459 9.186722 5.558869 6.815403 38 H 10.966866 9.044793 10.806481 6.942928 8.936759 39 H 9.374395 7.322487 9.420369 4.961581 8.060692 40 H 7.073840 6.434591 7.515170 2.703146 5.604243 41 H 3.371245 5.057960 4.092988 3.176182 4.531401 42 H 3.392061 7.731034 4.620594 6.934213 6.071464 43 H 2.137768 7.852762 3.940803 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055527 46 H 4.260151 7.309918 6.158306 2.615795 3.063792 47 H 4.433394 8.529698 6.745952 3.862673 2.517371 48 H 3.079701 7.765087 5.621466 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243506 5.377673 42 H 11.087140 12.184155 13.834913 11.494838 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188322 44 H 5.966161 7.011632 8.965310 8.253359 6.074647 45 H 4.771188 5.428181 7.243887 6.627322 4.575093 46 H 5.814047 6.860938 8.424834 6.308778 3.967851 47 H 5.432718 7.011898 8.900541 7.515431 5.117068 48 H 6.732092 8.111673 9.907496 8.018153 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844840 48 H 3.563059 5.188498 4.586299 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718341702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174282262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1434 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 79. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000229 -0.000002963 -0.000001891 2 9 -0.000000508 -0.000001544 -0.000000859 3 9 0.000002052 0.000002649 0.000001341 4 8 0.000000619 0.000000682 0.000000519 5 7 -0.000001747 0.000000189 0.000000594 6 7 -0.000002523 0.000001884 0.000001668 7 7 -0.000002651 0.000001936 0.000001670 8 7 0.000000488 -0.000000829 -0.000000593 9 7 0.000000120 0.000001969 0.000001221 10 6 -0.000002719 0.000002202 0.000001854 11 6 -0.000002532 0.000001653 0.000001509 12 6 -0.000001361 -0.000000346 -0.000000034 13 6 0.000000012 -0.000000269 -0.000000091 14 6 0.000000790 -0.000001277 -0.000000999 15 6 0.000002281 -0.000001217 -0.000001221 16 6 0.000000412 -0.000001628 -0.000001097 17 6 -0.000000294 -0.000002610 -0.000001494 18 6 -0.000000013 -0.000001412 -0.000000955 19 6 0.000000228 0.000001282 0.000001000 20 6 0.000000011 -0.000000674 -0.000000484 21 6 -0.000000686 -0.000001102 -0.000000521 22 6 -0.000000891 -0.000000295 -0.000000064 23 6 0.000000092 0.000000702 0.000000319 24 6 0.000000831 0.000001092 0.000000422 25 6 0.000000739 0.000000448 0.000000125 26 6 0.000000480 0.000000144 -0.000000036 27 6 0.000001132 0.000001278 0.000000610 28 6 0.000001586 0.000001575 0.000000634 29 6 0.000001099 0.000000873 0.000000391 30 6 0.000000406 -0.000000183 -0.000000211 31 6 0.000000204 -0.000000595 -0.000000425 32 1 -0.000003013 0.000003030 0.000002484 33 1 -0.000002297 0.000000709 0.000000843 34 1 0.000000489 0.000000553 0.000000086 35 1 0.000000389 -0.000001982 -0.000001321 36 1 -0.000000739 -0.000003139 -0.000001905 37 1 -0.000001289 -0.000001927 -0.000000968 38 1 -0.000001230 -0.000000719 -0.000000199 39 1 0.000001403 0.000001925 0.000000978 40 1 0.000001348 0.000000692 0.000000233 41 1 0.000001458 0.000001855 0.000000904 42 1 0.000001376 0.000001157 0.000000474 43 1 0.000000173 -0.000000803 -0.000000543 44 1 -0.000001834 -0.000001012 -0.000000281 45 1 -0.000001695 -0.000000670 -0.000000134 46 1 0.000002707 -0.000000424 -0.000000760 47 1 0.000002732 -0.000001906 -0.000001716 48 1 0.000002593 -0.000000954 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 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 0.000000321 RMS 0.000000060 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= 2.68D-11 DEPred=-1.38D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.25614913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01007 0.00000 0.00000 0.00001 0.00001 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05382 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55482 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00670 -0.00000 0.00000 -0.00001 -0.00001 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14002 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D89 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00672 D92 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D95 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03238 -0.00000 0.00000 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-0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.880824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984126 6.706137 2 9 0 -2.014575 10.796685 2.824241 3 9 0 2.463391 9.476722 0.053988 4 8 0 1.049183 8.394205 4.507035 5 7 0 1.083143 11.159722 5.095716 6 7 0 2.108394 10.875176 5.925224 7 7 0 2.701537 12.489214 4.454504 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815047 4.264656 11.912759 10 6 0 3.051158 11.699282 5.502541 11 6 0 1.454770 12.114417 4.224618 12 6 0 -0.144500 10.404042 5.144505 13 6 0 -0.084156 9.167639 4.204674 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736830 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089852 6.417442 10.052383 22 6 0 0.857291 5.853073 10.892010 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251971 5.351366 8.964670 25 6 0 1.295254 5.915041 8.134226 26 6 0 0.062669 9.644585 2.768707 27 6 0 1.203442 9.323683 2.033163 28 6 0 1.350277 9.800748 0.738562 29 6 0 0.393802 10.599931 0.128330 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144981 32 1 0 4.024239 11.735289 5.973511 33 1 0 0.793908 12.501138 3.462029 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104298 8.979495 37 1 0 -0.985718 6.851957 10.484576 38 1 0 0.697494 5.832632 11.965092 39 1 0 3.164000 4.935062 8.549196 40 1 0 1.454707 5.937323 7.061547 41 1 0 1.972472 8.706359 2.480769 42 1 0 0.542961 10.955974 -0.885308 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974817 11.057161 4.873904 45 1 0 -0.276675 10.078847 6.177614 46 1 0 -0.498258 6.482903 3.650938 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346448 7.412668 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414150 3.858400 5.491503 2.827682 0.000000 6 N 5.917560 5.159567 6.045917 3.047689 1.349144 7 N 7.604055 5.269168 5.338199 4.416122 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351246 9 N 9.344872 12.619551 13.023942 8.918965 10.073594 10 C 7.198113 5.800829 5.913711 3.990297 2.080796 11 C 6.559112 3.966589 5.036756 3.752897 1.344753 12 C 4.052501 3.005823 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985708 5.900301 2.441639 3.831593 15 C 3.744789 3.803045 5.648895 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714952 6.302190 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026181 5.293004 19 C 8.184145 11.505256 12.134865 7.886122 9.076837 20 C 3.979980 7.583740 9.424507 4.683724 5.987615 21 C 4.700482 8.667663 10.763185 5.996322 6.959431 22 C 6.075092 9.888165 11.540066 6.874742 7.861841 23 C 6.759628 10.151787 11.112561 6.676680 7.915309 24 C 6.290320 9.249854 9.821585 5.529565 7.076155 25 C 4.973021 7.936080 8.907321 4.400377 6.064999 26 C 5.254783 2.375997 3.627857 2.357635 2.958374 27 C 6.423553 3.626454 2.351176 2.647219 3.572779 28 C 7.602477 4.082177 1.346350 4.033660 4.571976 29 C 7.848388 3.620348 2.355913 4.946494 5.046135 30 C 6.926493 2.346925 3.614112 4.796913 4.628854 31 C 5.593852 1.355670 4.073099 3.684500 3.622597 32 H 7.992772 6.875038 6.525191 4.707904 3.122795 33 H 6.729568 3.346566 4.852733 4.245480 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236093 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600179 6.001778 6.792883 37 H 4.426912 8.677567 11.295261 6.500027 7.202557 38 H 6.776694 10.749526 12.580628 7.893539 8.701433 39 H 7.115675 9.692852 9.658472 5.725136 7.416392 40 H 4.911199 7.321481 7.915218 3.567387 5.592495 41 H 6.561699 4.514862 2.593015 2.248479 3.694299 42 H 8.887208 4.508560 2.599714 5.991350 6.008823 43 H 7.368382 2.559783 4.514116 5.766954 5.365679 44 H 4.108977 2.313020 6.127859 3.364892 2.072419 45 H 3.472619 3.844568 6.735675 2.717858 2.046436 46 H 4.221851 4.646650 5.538264 2.603948 5.144011 47 H 3.518538 4.379379 6.626884 3.933199 5.938421 48 H 4.646038 3.475292 4.927536 3.337750 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428064 6.389122 0.000000 9 N 9.080871 11.158352 7.616917 0.000000 10 C 1.321595 1.358164 5.708355 9.846221 0.000000 11 C 2.203408 1.322025 5.621222 11.238201 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268525 4.342276 2.936266 9.932654 4.233659 14 C 4.599199 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156388 10.327394 6.707127 16 C 4.710058 6.397468 1.304278 8.879970 5.967620 17 C 5.995464 8.000920 2.305009 7.760192 7.315934 18 C 5.206118 7.320016 1.376169 6.856138 6.510258 19 C 8.151357 10.288393 6.471242 1.163345 9.003635 20 C 5.573467 7.803252 2.454857 5.389481 6.795773 21 C 6.460427 8.717483 3.724409 4.831534 7.646230 22 C 7.173265 9.427677 4.867731 3.509034 8.248489 23 C 7.104920 9.308346 5.075076 2.592286 8.078852 24 C 6.306451 8.455329 4.238822 3.509326 7.274687 25 C 5.490340 7.664055 2.858257 4.832229 6.592906 26 C 3.957644 4.230538 4.394417 11.253340 4.541662 27 C 4.286516 4.257672 5.157167 11.402660 4.592833 28 C 5.350758 4.781420 6.512091 12.711652 5.403048 29 C 6.051410 5.254599 7.186047 13.809902 6.095265 30 C 5.823489 5.228219 6.663108 13.695454 6.055998 31 C 4.846499 4.735954 5.331370 12.482963 5.329609 32 H 2.100616 2.150657 6.333926 9.546140 1.081664 33 H 3.230938 2.150396 6.103614 12.181205 3.146720 34 H 3.242441 4.990796 1.872158 8.084277 4.356823 35 H 5.084436 6.085374 3.317765 10.924916 6.119031 36 H 6.859356 8.892604 3.348997 7.722078 8.169180 37 H 6.822574 9.040812 4.065995 5.637479 8.038258 38 H 7.993616 10.234021 5.828130 3.490046 9.040015 39 H 6.579094 8.604974 4.881073 3.490969 7.419535 40 H 5.108907 7.160903 2.511429 5.648299 6.178941 41 H 4.072655 4.328644 4.902458 10.587079 4.387739 42 H 6.988595 5.960190 8.262369 14.807795 6.902765 43 H 6.628590 5.918274 7.425753 14.614157 6.840136 44 H 3.262604 3.967651 4.052727 10.891575 4.125043 45 H 2.527132 4.201039 2.745382 9.134489 3.762447 46 H 5.590981 6.852749 2.959204 9.580339 6.575514 47 H 6.617593 7.836829 3.472904 10.541612 7.684862 48 H 6.029066 6.810070 4.157571 11.271066 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741765 2.544941 1.562864 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162609 4.732620 4.781335 3.914692 4.691860 18 C 6.619166 4.331640 4.226599 3.661971 4.345315 19 C 10.280016 8.883221 8.850715 8.889019 9.228095 20 C 7.320519 5.299248 5.225588 4.916120 5.463737 21 C 8.294831 6.323230 6.462145 6.129667 6.763791 22 C 9.165998 7.399237 7.522841 7.323899 7.872013 23 C 9.168622 7.597675 7.555123 7.514638 7.902953 24 C 8.297137 6.772464 6.532917 6.569593 6.831166 25 C 7.330944 5.582334 5.284274 5.209799 5.523563 26 C 3.187113 2.502820 1.520209 2.534754 3.001413 27 C 3.557224 3.558732 2.529371 3.631770 3.688145 28 C 4.185280 4.691552 3.804255 4.784201 4.697722 29 C 4.494318 5.048777 4.347008 5.135726 5.138224 30 C 4.200984 4.366716 3.844401 4.425720 4.666319 31 C 3.552320 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595694 7.552472 33 H 1.080664 2.847657 3.526291 4.801459 5.821267 34 H 4.363941 2.663326 1.921355 2.472348 3.049197 35 H 4.863318 2.745127 2.170149 1.093048 2.158218 36 H 8.080999 5.685929 5.840160 4.953271 5.697672 37 H 8.534432 6.468486 6.753693 6.299224 7.052522 38 H 9.997461 8.253917 8.482767 8.257870 8.857808 39 H 8.553746 7.242088 6.880414 7.045114 7.164649 40 H 6.797400 5.117039 4.578730 4.582204 4.736069 41 H 3.863144 3.802524 2.722930 3.875165 3.838189 42 H 5.318339 6.093921 5.431328 6.189490 6.109568 43 H 4.864535 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193499 2.811298 4.225936 45 H 3.309931 1.091117 2.181709 2.753114 4.188102 46 H 5.988102 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202181 6.705162 27 C 4.868797 7.214355 6.516003 10.419266 7.308582 28 C 6.129116 8.515602 7.875304 11.751344 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641748 9.044878 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758207 7.926010 7.030303 8.799303 7.104429 33 H 5.676932 7.564194 7.156227 11.192506 8.008395 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824594 10.567640 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359465 5.080253 4.953298 9.799774 6.063467 45 H 2.558972 3.872419 3.486080 8.044670 4.415517 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702954 4.532690 4.421025 9.433054 5.596886 48 H 3.435156 5.726853 5.396926 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999724 8.949292 7.849505 6.649628 27 C 8.627094 9.520721 9.268773 8.057575 6.989295 28 C 10.013391 10.905030 10.627665 9.395686 8.354496 29 C 10.780258 11.773031 11.622380 10.444191 9.319612 30 C 10.267465 11.363593 11.376933 10.291421 9.073728 31 C 8.911885 10.034658 10.110803 9.076647 7.824021 32 H 7.863997 8.295882 8.019376 7.269281 6.781691 33 H 9.012500 9.970226 10.029816 9.139160 8.090578 34 H 5.029991 5.920674 5.768064 4.661262 3.470917 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174452 8.951751 8.568087 7.305825 6.341266 42 H 11.858828 12.839143 12.658993 11.460995 10.359968 43 H 11.003272 12.152279 12.248431 11.207977 9.956717 44 H 7.009052 8.164358 8.485002 7.726748 6.498024 45 H 5.334288 6.431840 6.740009 6.042418 4.861746 46 H 6.414794 7.393735 7.255771 6.089326 4.861997 47 H 6.811158 7.960482 8.092412 7.110146 5.798326 48 H 7.818127 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507799 5.412863 6.188474 6.973897 7.048316 33 H 3.029076 3.507934 3.875426 3.858526 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099649 10.461898 38 H 9.975344 10.539765 11.925060 12.764337 12.310602 39 H 8.075389 8.097065 9.379259 10.520252 10.510308 40 H 5.840379 6.067554 7.410607 8.422287 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465143 5.683978 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257801 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364425 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984710 4.935539 0.000000 35 H 2.822147 7.099984 4.714205 3.478505 0.000000 36 H 7.829290 8.731037 8.488446 5.171717 5.219331 37 H 9.082438 8.324440 9.186756 5.558883 6.815408 38 H 10.966880 9.044757 10.806496 6.942940 8.936762 39 H 9.374385 7.322380 9.420303 4.961571 8.060690 40 H 7.073826 6.434495 7.515108 2.703126 5.604240 41 H 3.371245 5.058004 4.092949 3.176184 4.531397 42 H 3.392061 7.731107 4.620589 6.934214 6.071461 43 H 2.137768 7.852813 3.940826 6.552823 4.572770 44 H 2.797186 5.163289 2.684557 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055515 46 H 4.260151 7.309916 6.158289 2.615799 3.063792 47 H 4.433395 8.529696 6.745952 3.862675 2.517371 48 H 3.079701 7.765102 5.621460 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991810 7.243495 5.377654 42 H 11.087140 12.184173 13.834930 11.494828 9.443020 43 H 9.714824 11.114498 13.068580 11.478643 9.188311 44 H 5.966182 7.011669 8.965337 8.253343 6.074628 45 H 4.771193 5.428212 7.243911 6.627305 4.575067 46 H 5.814043 6.860935 8.424834 6.308793 3.967868 47 H 5.432708 7.011885 8.900533 7.515449 5.117090 48 H 6.732087 8.111672 9.907497 8.018165 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509635 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455232 6.092838 4.758843 4.400455 47 H 4.916990 6.925780 6.014493 4.911585 4.844832 48 H 3.563051 5.188490 4.586298 4.420283 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715277307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171218508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000210 -0.000003079 -0.000001867 2 9 -0.000000485 -0.000001633 -0.000000987 3 9 0.000002198 0.000002628 0.000001243 4 8 0.000000635 0.000000832 0.000000181 5 7 -0.000002404 0.000001227 0.000001008 6 7 -0.000001894 0.000000960 0.000000951 7 7 -0.000002985 0.000002382 0.000002083 8 7 0.000000366 -0.000000957 -0.000000682 9 7 0.000000081 0.000001964 0.000001191 10 6 -0.000002723 0.000002400 0.000002125 11 6 -0.000002198 0.000000610 0.000000845 12 6 -0.000001494 -0.000000400 0.000000090 13 6 0.000000288 -0.000000031 -0.000000169 14 6 0.000000719 -0.000001315 -0.000000927 15 6 0.000002316 -0.000001038 -0.000001048 16 6 0.000000321 -0.000001631 -0.000001128 17 6 -0.000000450 -0.000002488 -0.000001635 18 6 0.000000052 -0.000001375 -0.000000822 19 6 0.000000121 0.000001411 0.000000852 20 6 0.000000039 -0.000000698 -0.000000365 21 6 -0.000000716 -0.000001020 -0.000000656 22 6 -0.000000487 -0.000000487 -0.000000174 23 6 -0.000000031 0.000000717 0.000000487 24 6 0.000000770 0.000001082 0.000000597 25 6 0.000000759 0.000000363 0.000000119 26 6 0.000000522 0.000000236 0.000000098 27 6 0.000001240 0.000001251 0.000000559 28 6 0.000001317 0.000001609 0.000000896 29 6 0.000001152 0.000000877 0.000000302 30 6 0.000000522 -0.000000238 -0.000000223 31 6 0.000000092 -0.000000453 -0.000000300 32 1 -0.000003000 0.000003077 0.000002485 33 1 -0.000002289 0.000000687 0.000000879 34 1 0.000000629 0.000000329 0.000000324 35 1 0.000000311 -0.000001975 -0.000001336 36 1 -0.000000644 -0.000003165 -0.000001863 37 1 -0.000001303 -0.000001867 -0.000000973 38 1 -0.000001229 -0.000000684 -0.000000225 39 1 0.000001358 0.000001912 0.000000989 40 1 0.000001312 0.000000716 0.000000178 41 1 0.000001454 0.000001843 0.000000925 42 1 0.000001360 0.000001155 0.000000507 43 1 0.000000140 -0.000000806 -0.000000538 44 1 -0.000001837 -0.000001024 -0.000000369 45 1 -0.000001724 -0.000000573 -0.000000033 46 1 0.000002713 -0.000000431 -0.000000772 47 1 0.000002717 -0.000001950 -0.000001734 48 1 0.000002602 -0.000000952 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 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 0.000000327 RMS 0.000000063 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.82D-12 DEPred=-1.88D-11 R=-9.67D-02 Trust test=-9.67D-02 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-8.97241383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151554D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.070662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463416 9.476739 0.054008 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095707 6 7 0 2.108411 10.875180 5.925183 7 7 0 2.701497 12.489254 4.454480 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912755 10 6 0 3.051153 11.699307 5.502495 11 6 0 1.454731 12.114441 4.224613 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447254 16 6 0 -1.519661 7.874142 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888156 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316316 10.349437 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033175 28 6 0 1.350295 9.800758 0.738577 29 6 0 0.393820 10.599937 0.128342 30 6 0 -0.749690 10.926430 0.851604 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735319 5.973442 33 1 0 0.793846 12.501167 3.462046 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104310 8.979503 37 1 0 -0.985694 6.852002 10.484583 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163968 4.934999 8.549190 40 1 0 1.454677 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480785 42 1 0 0.542983 10.955983 -0.885294 43 1 0 -1.530229 11.547963 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184145 11.505255 12.134856 7.886119 9.076860 20 C 3.979980 7.583739 9.424504 4.683722 5.987632 21 C 4.700483 8.667654 10.763173 5.996311 6.959430 22 C 6.075093 9.888158 11.540052 6.874732 7.861845 23 C 6.759627 10.151787 11.112554 6.676677 7.915331 24 C 6.290318 9.249860 9.821588 5.529571 7.076195 25 C 4.973019 7.936086 8.907327 4.400386 6.065040 26 C 5.254782 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848389 3.620348 2.355913 4.946492 5.046111 30 C 6.926492 2.346925 3.614112 4.796912 4.628832 31 C 5.593850 1.355670 4.073099 3.684499 3.622580 32 H 7.992793 6.875017 6.525110 4.707908 3.122795 33 H 6.729542 3.346538 4.852767 4.245515 2.133539 34 H 4.077373 4.769268 5.746956 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214321 10.600179 6.001775 6.792885 37 H 4.426914 8.677552 11.295242 6.500009 7.202538 38 H 6.776696 10.749515 12.580608 7.893525 8.701426 39 H 7.115673 9.692863 9.658482 5.725150 7.416447 40 H 4.911194 7.321493 7.915234 3.567409 5.592553 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887210 4.508559 2.599714 5.991348 6.008798 43 H 7.368381 2.559783 4.514116 5.766953 5.365658 44 H 4.108956 2.313027 6.127860 3.364893 2.072417 45 H 3.472621 3.844579 6.735666 2.717856 2.046437 46 H 4.221856 4.646646 5.538275 2.603945 5.144014 47 H 3.518548 4.379373 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389151 0.000000 9 N 9.080909 11.158414 7.616915 0.000000 10 C 1.321595 1.358164 5.708388 9.846284 0.000000 11 C 2.203407 1.322025 5.621240 11.238240 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833219 3.156384 10.327387 6.707125 16 C 4.710075 6.397480 1.304278 8.879968 5.967638 17 C 5.995490 8.000930 2.305009 7.760191 7.315959 18 C 5.206148 7.320041 1.376169 6.856137 6.510292 19 C 8.151395 10.288452 6.471240 1.163345 9.003696 20 C 5.573502 7.803289 2.454856 5.389480 6.795819 21 C 6.460447 8.717499 3.724406 4.831534 7.646257 22 C 7.173289 9.427702 4.867728 3.509034 8.248525 23 C 7.104959 9.308400 5.075074 2.592286 8.078911 24 C 6.306506 8.455406 4.238822 3.509326 7.274766 25 C 5.490395 7.664126 2.858258 4.832229 6.592980 26 C 3.957612 4.230524 4.394417 11.253335 4.541634 27 C 4.286466 4.257658 5.157167 11.402653 4.592791 28 C 5.350701 4.781390 6.512092 12.711644 5.402992 29 C 6.051359 5.254556 7.186047 13.809895 6.095207 30 C 5.823450 5.228176 6.663108 13.695450 6.055950 31 C 4.846470 4.735924 5.331369 12.482960 5.329575 32 H 2.100616 2.150656 6.333965 9.546221 1.081664 33 H 3.230938 2.150395 6.103625 12.181238 3.146720 34 H 3.242449 4.990829 1.872160 8.084272 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859383 8.892611 3.348997 7.722076 8.169205 37 H 6.822578 9.040803 4.065991 5.637480 8.038265 38 H 7.993629 10.234033 5.828127 3.490047 9.040038 39 H 6.579161 8.605073 4.881075 3.490968 7.419632 40 H 5.108976 7.160994 2.511431 5.648299 6.179032 41 H 4.072604 4.328644 4.902459 10.587071 4.387703 42 H 6.988540 5.960142 8.262369 14.807788 6.902702 43 H 6.628555 5.918226 7.425753 14.614153 6.840088 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527144 4.201040 2.745388 9.134485 3.762454 46 H 5.590973 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472901 10.541605 7.684864 48 H 6.029049 6.810066 4.157567 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811076 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619177 4.331637 4.226597 3.661970 4.345315 19 C 10.280053 8.883221 8.850711 8.889016 9.228089 20 C 7.320540 5.299246 5.225585 4.916118 5.463734 21 C 8.294831 6.323213 6.462134 6.129663 6.763791 22 C 9.166006 7.399224 7.522830 7.323896 7.872012 23 C 9.168655 7.597674 7.555120 7.514635 7.902948 24 C 8.297192 6.772478 6.532922 6.569592 6.831157 25 C 7.330995 5.582349 5.284281 5.209799 5.523554 26 C 3.187108 2.502818 1.520209 2.534755 3.001415 27 C 3.557224 3.558727 2.529371 3.631774 3.688152 28 C 4.185270 4.691546 3.804254 4.784205 4.697730 29 C 4.494296 5.048773 4.347008 5.135729 5.138230 30 C 4.200956 4.366715 3.844401 4.425721 4.666322 31 C 3.552298 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157563 6.595698 7.552470 33 H 1.080664 2.847655 3.526305 4.801457 5.821273 34 H 4.363970 2.663330 1.921356 2.472350 3.049194 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534410 6.468457 6.753674 6.299218 7.052526 38 H 9.997456 8.253896 8.482753 8.257866 8.857809 39 H 8.553820 7.242111 6.880426 7.045114 7.164637 40 H 6.797471 5.117068 4.578747 4.582206 4.736054 41 H 3.863156 3.802518 2.722929 3.875169 3.838198 42 H 5.318314 6.093917 5.431328 6.189493 6.109575 43 H 4.864502 5.049447 4.694522 5.099555 5.379721 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988114 4.210843 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768985 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202176 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830118 6.574570 11.406489 7.713096 32 H 6.758230 7.926046 7.030347 8.799383 7.104487 33 H 5.676928 7.564177 7.156228 11.192536 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110347 6.236387 9.647087 6.839882 42 H 7.644924 10.048568 9.603979 13.824587 10.567637 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359453 5.080233 4.953284 9.799769 6.063457 45 H 2.558980 3.872416 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520708 9.268768 8.057579 6.989301 28 C 10.013379 10.905017 10.627659 9.395689 8.354501 29 C 10.780246 11.773020 11.622376 10.444195 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076651 7.824027 32 H 7.864038 8.295933 8.019452 7.269375 6.781778 33 H 9.012490 9.970225 10.029842 9.139209 8.090622 34 H 5.029981 5.920665 5.768061 4.661266 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568080 7.305828 6.341273 42 H 11.858817 12.839131 12.658988 11.460999 10.359973 43 H 11.003262 12.152270 12.248428 11.207981 9.956722 44 H 7.009027 8.164338 8.484996 7.726754 6.498031 45 H 5.334269 6.431824 6.740005 6.042427 4.861759 46 H 6.414794 7.393733 7.255763 6.089313 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507766 5.412811 6.188404 6.973828 7.048261 33 H 3.029091 3.507966 3.875452 3.858534 3.417120 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761831 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075400 8.097076 9.379269 10.520262 10.510318 40 H 5.840395 6.067571 7.410623 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433624 48 H 2.665100 3.207615 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364387 0.000000 33 H 2.966278 4.162824 0.000000 34 H 4.428310 4.984733 4.935570 0.000000 35 H 2.822148 7.099983 4.714188 3.478508 0.000000 36 H 7.829288 8.731075 8.488424 5.171716 5.219332 37 H 9.082421 8.324462 9.186722 5.558868 6.815403 38 H 10.966866 9.044796 10.806481 6.942927 8.936758 39 H 9.374396 7.322493 9.420372 4.961581 8.060692 40 H 7.073840 6.434595 7.515173 2.703146 5.604243 41 H 3.371245 5.057956 4.092991 3.176181 4.531401 42 H 3.392061 7.731029 4.620595 6.934213 6.071464 43 H 2.137768 7.852758 3.940802 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565126 45 H 4.096349 4.613394 3.793151 2.552762 3.055527 46 H 4.260151 7.309917 6.158307 2.615795 3.063792 47 H 4.433394 8.529698 6.745952 3.862674 2.517371 48 H 3.079700 7.765086 5.621466 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243506 5.377673 42 H 11.087141 12.184155 13.834913 11.494838 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188322 44 H 5.966160 7.011631 8.965310 8.253360 6.074648 45 H 4.771188 5.428181 7.243887 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432718 7.011898 8.900541 7.515431 5.117067 48 H 6.732093 8.111673 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092838 4.758836 4.400457 47 H 4.916999 6.925787 6.014493 4.911577 4.844840 48 H 3.563060 5.188498 4.586298 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718328699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174269216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000194 -0.000002965 -0.000001882 2 9 -0.000000532 -0.000001538 -0.000000845 3 9 0.000002025 0.000002657 0.000001361 4 8 0.000000615 0.000000671 0.000000548 5 7 -0.000001738 0.000000088 0.000000618 6 7 -0.000002589 0.000001894 0.000001733 7 7 -0.000002610 0.000001868 0.000001807 8 7 0.000000565 -0.000000832 -0.000000627 9 7 0.000000179 0.000001938 0.000001273 10 6 -0.000002674 0.000002303 0.000001672 11 6 -0.000002512 0.000001739 0.000001474 12 6 -0.000001372 -0.000000328 -0.000000029 13 6 -0.000000004 -0.000000304 -0.000000065 14 6 0.000000804 -0.000001282 -0.000001004 15 6 0.000002278 -0.000001246 -0.000001244 16 6 0.000000360 -0.000001589 -0.000001103 17 6 -0.000000303 -0.000002609 -0.000001498 18 6 -0.000000076 -0.000001409 -0.000000927 19 6 0.000000006 0.000001404 0.000000811 20 6 0.000000019 -0.000000673 -0.000000496 21 6 -0.000000680 -0.000001117 -0.000000443 22 6 -0.000000825 -0.000000320 -0.000000091 23 6 0.000000204 0.000000644 0.000000378 24 6 0.000000834 0.000001075 0.000000541 25 6 0.000000792 0.000000430 0.000000111 26 6 0.000000483 0.000000135 -0.000000048 27 6 0.000001123 0.000001281 0.000000613 28 6 0.000001633 0.000001572 0.000000592 29 6 0.000001085 0.000000871 0.000000415 30 6 0.000000398 -0.000000181 -0.000000217 31 6 0.000000229 -0.000000600 -0.000000450 32 1 -0.000003034 0.000003007 0.000002492 33 1 -0.000002325 0.000000714 0.000000831 34 1 0.000000466 0.000000583 0.000000053 35 1 0.000000396 -0.000001981 -0.000001318 36 1 -0.000000743 -0.000003134 -0.000001911 37 1 -0.000001292 -0.000001918 -0.000000973 38 1 -0.000001240 -0.000000704 -0.000000220 39 1 0.000001375 0.000001932 0.000000964 40 1 0.000001339 0.000000686 0.000000226 41 1 0.000001459 0.000001856 0.000000906 42 1 0.000001380 0.000001159 0.000000470 43 1 0.000000177 -0.000000804 -0.000000543 44 1 -0.000001824 -0.000001014 -0.000000268 45 1 -0.000001690 -0.000000686 -0.000000139 46 1 0.000002707 -0.000000423 -0.000000758 47 1 0.000002736 -0.000001897 -0.000001713 48 1 0.000002592 -0.000000952 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000064 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.77D-11 DEPred=-2.07D-11 R= 8.56D-01 Trust test= 8.56D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.45941796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 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0.03238 0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.623574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476727 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925218 7 7 0 2.701530 12.489221 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051157 11.699286 5.502534 11 6 0 1.454762 12.114423 4.224619 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736827 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417448 10.052384 22 6 0 0.857293 5.853078 10.892011 23 6 0 2.034609 5.316327 10.349438 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915033 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024240 11.735293 5.973499 33 1 0 0.793896 12.501145 3.462034 34 1 0 0.850297 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985711 6.851969 10.484577 38 1 0 0.697500 5.832643 11.965093 39 1 0 3.163993 4.935047 8.549194 40 1 0 1.454700 5.937310 7.061545 41 1 0 1.972475 8.706361 2.480771 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530238 11.547967 0.425599 44 1 0 -0.974819 11.057158 4.873905 45 1 0 -0.276674 10.078846 6.177615 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858399 5.491499 2.827684 0.000000 6 N 5.917561 5.159565 6.045907 3.047688 1.349144 7 N 7.604053 5.269163 5.338194 4.416127 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344872 12.619551 13.023941 8.918964 10.073599 10 C 7.198114 5.800826 5.913700 3.990298 2.080796 11 C 6.559108 3.966585 5.036757 3.752903 1.344753 12 C 4.052498 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831594 15 C 3.744791 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310325 8.754661 4.026180 5.293006 19 C 8.184145 11.505256 12.134864 7.886122 9.076841 20 C 3.979980 7.583739 9.424507 4.683724 5.987617 21 C 4.700482 8.667660 10.763183 5.996320 6.959429 22 C 6.075092 9.888163 11.540063 6.874740 7.861840 23 C 6.759628 10.151787 11.112561 6.676680 7.915312 24 C 6.290320 9.249855 9.821587 5.529567 7.076163 25 C 4.973020 7.936081 8.907323 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033660 4.571973 29 C 7.848388 3.620348 2.355913 4.946494 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622595 32 H 7.992774 6.875035 6.525177 4.707904 3.122795 33 H 6.729562 3.346562 4.852741 4.245488 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792882 37 H 4.426912 8.677563 11.295257 6.500023 7.202551 38 H 6.776694 10.749523 12.580624 7.893536 8.701429 39 H 7.115675 9.692855 9.658476 5.725140 7.416405 40 H 4.911198 7.321484 7.915223 3.567393 5.592508 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108972 2.313021 6.127859 3.364892 2.072418 45 H 3.472617 3.844569 6.735674 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379378 6.626887 3.933199 5.938421 48 H 4.646039 3.475291 4.927539 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080877 11.158363 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846232 0.000000 11 C 2.203408 1.322025 5.621226 11.238208 2.086595 12 C 2.430438 3.594993 3.343563 9.958883 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833217 3.156387 10.327392 6.707126 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995467 8.000920 2.305009 7.760191 7.315937 18 C 5.206123 7.320020 1.376169 6.856138 6.510263 19 C 8.151363 10.288403 6.471241 1.163345 9.003645 20 C 5.573472 7.803258 2.454857 5.389481 6.795780 21 C 6.460428 8.717484 3.724408 4.831534 7.646232 22 C 7.173267 9.427679 4.867730 3.509034 8.248493 23 C 7.104926 9.308355 5.075075 2.592286 8.078862 24 C 6.306462 8.455343 4.238822 3.509326 7.274702 25 C 5.490351 7.664069 2.858258 4.832229 6.592920 26 C 3.957639 4.230536 4.394417 11.253340 4.541657 27 C 4.286508 4.257670 5.157167 11.402660 4.592826 28 C 5.350749 4.781416 6.512092 12.711651 5.403038 29 C 6.051402 5.254592 7.186047 13.809901 6.095255 30 C 5.823483 5.228212 6.663108 13.695454 6.055990 31 C 4.846494 4.735949 5.331370 12.482963 5.329603 32 H 2.100616 2.150656 6.333932 9.546154 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990801 1.872158 8.084276 4.356826 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859358 8.892603 3.348997 7.722078 8.169182 37 H 6.822570 9.040807 4.065994 5.637479 8.038255 38 H 7.993615 10.234020 5.828130 3.490046 9.040016 39 H 6.579109 8.604994 4.881074 3.490969 7.419555 40 H 5.108922 7.160922 2.511430 5.648299 6.178961 41 H 4.072646 4.328644 4.902459 10.587078 4.387733 42 H 6.988586 5.960182 8.262369 14.807794 6.902755 43 H 6.628584 5.918266 7.425753 14.614157 6.840128 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134489 3.762448 46 H 5.590980 6.852752 2.959203 9.580337 6.575514 47 H 6.617593 7.836830 3.472904 10.541611 7.684862 48 H 6.029063 6.810070 4.157570 11.271064 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811076 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661971 4.345315 19 C 10.280023 8.883221 8.850714 8.889018 9.228094 20 C 7.320522 5.299247 5.225587 4.916120 5.463736 21 C 8.294829 6.323226 6.462143 6.129666 6.763791 22 C 9.165998 7.399234 7.522838 7.323899 7.872013 23 C 9.168627 7.597675 7.555122 7.514638 7.902952 24 C 8.297149 6.772468 6.532918 6.569593 6.831164 25 C 7.330955 5.582338 5.284276 5.209799 5.523561 26 C 3.187114 2.502820 1.520209 2.534754 3.001413 27 C 3.557225 3.558731 2.529371 3.631771 3.688146 28 C 4.185280 4.691551 3.804255 4.784202 4.697724 29 C 4.494316 5.048776 4.347008 5.135726 5.138226 30 C 4.200981 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595694 7.552471 33 H 1.080664 2.847656 3.526295 4.801460 5.821270 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685927 5.840159 4.953271 5.697673 37 H 8.534425 6.468478 6.753688 6.299222 7.052523 38 H 9.997457 8.253912 8.482764 8.257869 8.857808 39 H 8.553763 7.242094 6.880418 7.045114 7.164646 40 H 6.797416 5.117047 4.578734 4.582205 4.736065 41 H 3.863148 3.802523 2.722930 3.875166 3.838191 42 H 5.318336 6.093920 5.431328 6.189490 6.109570 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988106 4.210845 2.772348 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308582 28 C 6.129116 8.515602 7.875304 11.751343 8.693170 29 C 6.577127 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926015 7.030309 8.799317 7.104438 33 H 5.676931 7.564190 7.156227 11.192512 8.008397 34 H 2.412849 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644923 10.048568 9.603979 13.824593 10.567640 43 H 6.510054 8.765634 8.639023 13.542160 9.826066 44 H 3.359463 5.080249 4.953295 9.799773 6.063466 45 H 2.558973 3.872417 3.486079 8.044669 4.415516 46 H 2.756285 4.797810 4.168874 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726855 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849507 6.649630 27 C 8.627091 9.520718 9.268773 8.057577 6.989297 28 C 10.013389 10.905028 10.627664 9.395688 8.354498 29 C 10.780255 11.773029 11.622380 10.444193 9.319614 30 C 10.267463 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.864001 8.295888 8.019389 7.269298 6.781708 33 H 9.012497 9.970224 10.029821 9.139171 8.090587 34 H 5.029989 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305827 6.341269 42 H 11.858826 12.839141 12.658993 11.460997 10.359970 43 H 11.003270 12.152277 12.248430 11.207978 9.956719 44 H 7.009046 8.164354 8.485001 7.726750 6.498027 45 H 5.334283 6.431836 6.740009 6.042421 4.861749 46 H 6.414794 7.393734 7.255769 6.089323 4.861995 47 H 6.811160 7.960483 8.092411 7.110143 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412853 6.188462 6.973885 7.048306 33 H 3.029081 3.507942 3.875433 3.858529 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272391 9.073487 10.446863 11.099644 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075393 8.097069 9.379263 10.520256 10.510312 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966288 4.162825 0.000000 34 H 4.428309 4.984713 4.935545 0.000000 35 H 2.822147 7.099984 4.714203 3.478505 0.000000 36 H 7.829289 8.731041 8.488440 5.171716 5.219331 37 H 9.082434 8.324440 9.186747 5.558880 6.815407 38 H 10.966877 9.044760 10.806491 6.942937 8.936761 39 H 9.374388 7.322403 9.420318 4.961574 8.060691 40 H 7.073830 6.434515 7.515123 2.703132 5.604241 41 H 3.371245 5.057995 4.092958 3.176184 4.531398 42 H 3.392061 7.731093 4.620592 6.934214 6.071461 43 H 2.137768 7.852803 3.940823 6.552823 4.572770 44 H 2.797187 5.163290 2.684554 3.641789 2.565134 45 H 4.096345 4.613387 3.793156 2.552761 3.055517 46 H 4.260151 7.309916 6.158294 2.615798 3.063792 47 H 4.433395 8.529695 6.745953 3.862674 2.517371 48 H 3.079701 7.765098 5.621463 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991806 7.243499 5.377660 42 H 11.087140 12.184168 13.834926 11.494832 9.443024 43 H 9.714823 11.114493 13.068576 11.478646 9.188314 44 H 5.966177 7.011660 8.965331 8.253348 6.074634 45 H 4.771190 5.428203 7.243905 6.627310 4.575075 46 H 5.814044 6.860936 8.424834 6.308789 3.967864 47 H 5.432711 7.011888 8.900536 7.515445 5.117085 48 H 6.732089 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523857 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715600338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171541467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -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 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2826 1734. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000244 -0.000003059 -0.000001897 2 9 -0.000000487 -0.000001627 -0.000000986 3 9 0.000002186 0.000002628 0.000001250 4 8 0.000000632 0.000000828 0.000000223 5 7 -0.000002274 0.000001281 0.000001051 6 7 -0.000001975 0.000000972 0.000000917 7 7 -0.000003039 0.000002490 0.000002031 8 7 0.000000319 -0.000000950 -0.000000669 9 7 0.000000079 0.000001967 0.000001189 10 6 -0.000002747 0.000002284 0.000002186 11 6 -0.000002253 0.000000524 0.000000783 12 6 -0.000001469 -0.000000348 0.000000107 13 6 0.000000238 -0.000000040 -0.000000183 14 6 0.000000723 -0.000001295 -0.000000925 15 6 0.000002312 -0.000001062 -0.000001070 16 6 0.000000388 -0.000001647 -0.000001085 17 6 -0.000000406 -0.000002508 -0.000001610 18 6 0.000000108 -0.000001371 -0.000000870 19 6 0.000000181 0.000001369 0.000000912 20 6 0.000000031 -0.000000694 -0.000000410 21 6 -0.000000706 -0.000001033 -0.000000641 22 6 -0.000000564 -0.000000447 -0.000000157 23 6 -0.000000023 0.000000719 0.000000457 24 6 0.000000759 0.000001093 0.000000545 25 6 0.000000736 0.000000383 0.000000123 26 6 0.000000538 0.000000228 0.000000091 27 6 0.000001202 0.000001255 0.000000592 28 6 0.000001348 0.000001606 0.000000862 29 6 0.000001154 0.000000873 0.000000304 30 6 0.000000493 -0.000000230 -0.000000210 31 6 0.000000123 -0.000000471 -0.000000297 32 1 -0.000002961 0.000003086 0.000002505 33 1 -0.000002259 0.000000681 0.000000897 34 1 0.000000622 0.000000352 0.000000292 35 1 0.000000321 -0.000001980 -0.000001333 36 1 -0.000000674 -0.000003164 -0.000001852 37 1 -0.000001307 -0.000001875 -0.000000969 38 1 -0.000001231 -0.000000689 -0.000000219 39 1 0.000001370 0.000001912 0.000000984 40 1 0.000001317 0.000000713 0.000000194 41 1 0.000001456 0.000001843 0.000000921 42 1 0.000001361 0.000001156 0.000000502 43 1 0.000000143 -0.000000804 -0.000000542 44 1 -0.000001831 -0.000001031 -0.000000350 45 1 -0.000001722 -0.000000590 -0.000000053 46 1 0.000002710 -0.000000429 -0.000000771 47 1 0.000002719 -0.000001945 -0.000001732 48 1 0.000002601 -0.000000954 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 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 0.000000354 RMS 0.000000060 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= 1.82D-11 DEPred=-1.62D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.31829313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00001 0.00001 0.00850 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00001 -0.00001 -0.01007 D11 3.13971 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.541900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824239 3 9 0 2.463414 9.476738 0.054007 4 8 0 1.049185 8.394200 4.507040 5 7 0 1.083135 11.159730 5.095707 6 7 0 2.108410 10.875179 5.925185 7 7 0 2.701499 12.489252 4.454482 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815039 4.264636 11.912756 10 6 0 3.051153 11.699306 5.502497 11 6 0 1.454733 12.114440 4.224613 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321922 4.372472 15 6 0 -1.376573 7.099660 3.447253 16 6 0 -1.519660 7.874143 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417462 10.052388 22 6 0 0.857300 5.853089 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800757 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735318 5.973446 33 1 0 0.793849 12.501165 3.462045 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104310 8.979502 37 1 0 -0.985695 6.852001 10.484582 38 1 0 0.697514 5.832668 11.965098 39 1 0 3.163969 4.935002 8.549190 40 1 0 1.454679 5.937272 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494576 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858390 5.491482 2.827692 0.000000 6 N 5.917576 5.159556 6.045857 3.047680 1.349144 7 N 7.604052 5.269142 5.338174 4.416148 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619551 13.023933 8.918962 10.073618 10 C 7.198125 5.800810 5.913653 3.990306 2.080796 11 C 6.559100 3.966565 5.036751 3.752922 1.344753 12 C 4.052493 3.005828 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025110 16 C 1.735309 4.200125 7.172807 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754660 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763173 5.996312 6.959429 22 C 6.075093 9.888158 11.540052 6.874733 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249859 9.821588 5.529571 7.076193 25 C 4.973019 7.936086 8.907327 4.400386 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992791 6.875018 6.525116 4.707908 3.122795 33 H 6.729543 3.346539 4.852765 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426913 8.677552 11.295242 6.500010 7.202538 38 H 6.776696 10.749515 12.580609 7.893525 8.701426 39 H 7.115673 9.692862 9.658482 5.725150 7.416445 40 H 4.911195 7.321492 7.915234 3.567409 5.592551 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887209 4.508559 2.599714 5.991348 6.008799 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108956 2.313027 6.127860 3.364893 2.072417 45 H 3.472620 3.844579 6.735666 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144013 47 H 3.518548 4.379373 6.626895 3.933198 5.938422 48 H 4.646043 3.475286 4.927547 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080907 11.158411 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846281 0.000000 11 C 2.203407 1.322025 5.621239 11.238239 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342281 2.936266 9.932650 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833220 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995488 8.000929 2.305009 7.760191 7.315957 18 C 5.206147 7.320040 1.376169 6.856137 6.510290 19 C 8.151394 10.288449 6.471240 1.163345 9.003693 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460445 8.717498 3.724406 4.831534 7.646255 22 C 7.173287 9.427701 4.867729 3.509034 8.248522 23 C 7.104957 9.308397 5.075074 2.592286 8.078908 24 C 6.306504 8.455402 4.238822 3.509326 7.274762 25 C 5.490393 7.664123 2.858258 4.832229 6.592977 26 C 3.957613 4.230525 4.394417 11.253336 4.541635 27 C 4.286469 4.257659 5.157167 11.402654 4.592793 28 C 5.350704 4.781393 6.512092 12.711645 5.402995 29 C 6.051362 5.254559 7.186047 13.809896 6.095211 30 C 5.823452 5.228179 6.663108 13.695450 6.055953 31 C 4.846472 4.735926 5.331369 12.482960 5.329577 32 H 2.100616 2.150656 6.333963 9.546217 1.081664 33 H 3.230938 2.150396 6.103625 12.181237 3.146720 34 H 3.242449 4.990828 1.872160 8.084272 4.356845 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859381 8.892610 3.348997 7.722076 8.169203 37 H 6.822577 9.040803 4.065991 5.637480 8.038263 38 H 7.993628 10.234032 5.828127 3.490047 9.040036 39 H 6.579158 8.605069 4.881075 3.490968 7.419628 40 H 5.108973 7.160990 2.511431 5.648299 6.179028 41 H 4.072606 4.328645 4.902459 10.587071 4.387706 42 H 6.988543 5.960145 8.262369 14.807788 6.902706 43 H 6.628556 5.918229 7.425753 14.614154 6.840091 44 H 3.262609 3.967644 4.052720 10.891571 4.125042 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472901 10.541606 7.684864 48 H 6.029049 6.810066 4.157567 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811076 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463734 21 C 8.294831 6.323213 6.462134 6.129663 6.763791 22 C 9.166006 7.399224 7.522831 7.323896 7.872012 23 C 9.168653 7.597674 7.555120 7.514636 7.902948 24 C 8.297189 6.772477 6.532922 6.569592 6.831157 25 C 7.330993 5.582348 5.284281 5.209799 5.523555 26 C 3.187108 2.502818 1.520209 2.534755 3.001415 27 C 3.557224 3.558727 2.529371 3.631774 3.688151 28 C 4.185271 4.691547 3.804255 4.784204 4.697730 29 C 4.494297 5.048774 4.347008 5.135729 5.138230 30 C 4.200958 4.366715 3.844401 4.425721 4.666322 31 C 3.552299 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595698 7.552470 33 H 1.080664 2.847655 3.526304 4.801457 5.821273 34 H 4.363968 2.663330 1.921356 2.472350 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534411 6.468457 6.753675 6.299218 7.052526 38 H 9.997456 8.253897 8.482753 8.257866 8.857809 39 H 8.553817 7.242110 6.880426 7.045114 7.164637 40 H 6.797468 5.117067 4.578746 4.582206 4.736055 41 H 3.863155 3.802518 2.722929 3.875169 3.838197 42 H 5.318315 6.093917 5.431328 6.189493 6.109574 43 H 4.864503 5.049448 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768985 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864771 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758228 7.926044 7.030345 8.799379 7.104484 33 H 5.676928 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889233 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603978 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063457 45 H 2.558979 3.872415 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949288 7.849510 6.649635 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627660 9.395690 8.354501 29 C 10.780247 11.773020 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076651 7.824026 32 H 7.864035 8.295930 8.019448 7.269371 6.781774 33 H 9.012490 9.970224 10.029840 9.139206 8.090620 34 H 5.029981 5.920665 5.768061 4.661266 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341272 42 H 11.858817 12.839132 12.658988 11.460999 10.359973 43 H 11.003263 12.152270 12.248428 11.207981 9.956722 44 H 7.009028 8.164339 8.484996 7.726754 6.498031 45 H 5.334269 6.431824 6.740005 6.042427 4.861758 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798314 48 H 7.818126 8.910501 8.888985 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973832 7.048264 33 H 3.029090 3.507963 3.875450 3.858533 3.417120 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073472 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310588 39 H 8.075400 8.097076 9.379269 10.520262 10.510318 40 H 5.840395 6.067571 7.410622 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679657 6.002528 5.433624 48 H 2.665100 3.207614 3.966971 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966278 4.162825 0.000000 34 H 4.428309 4.984732 4.935568 0.000000 35 H 2.822147 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731072 8.488425 5.171716 5.219332 37 H 9.082421 8.324459 9.186723 5.558869 6.815403 38 H 10.966866 9.044793 10.806481 6.942928 8.936759 39 H 9.374395 7.322488 9.420369 4.961581 8.060692 40 H 7.073840 6.434591 7.515170 2.703146 5.604243 41 H 3.371245 5.057960 4.092988 3.176182 4.531401 42 H 3.392061 7.731034 4.620594 6.934213 6.071464 43 H 2.137768 7.852762 3.940803 6.552824 4.572770 44 H 2.797191 5.163290 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055527 46 H 4.260151 7.309918 6.158306 2.615795 3.063792 47 H 4.433394 8.529699 6.745952 3.862673 2.517371 48 H 3.079701 7.765087 5.621466 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243506 5.377673 42 H 11.087140 12.184155 13.834913 11.494838 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188322 44 H 5.966161 7.011632 8.965310 8.253359 6.074647 45 H 4.771188 5.428181 7.243888 6.627322 4.575093 46 H 5.814047 6.860938 8.424834 6.308778 3.967851 47 H 5.432718 7.011898 8.900541 7.515431 5.117068 48 H 6.732092 8.111673 9.907496 8.018153 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014493 4.911577 4.844840 48 H 3.563059 5.188498 4.586298 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718303106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174243650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2808. 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 3.55D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2434 1403. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 -0.000002963 -0.000001892 2 9 -0.000000504 -0.000001541 -0.000000859 3 9 0.000002053 0.000002649 0.000001340 4 8 0.000000618 0.000000681 0.000000516 5 7 -0.000001716 0.000000154 0.000000544 6 7 -0.000002532 0.000001923 0.000001715 7 7 -0.000002644 0.000001891 0.000001619 8 7 0.000000500 -0.000000806 -0.000000641 9 7 0.000000206 0.000001918 0.000001296 10 6 -0.000002721 0.000002195 0.000001865 11 6 -0.000002562 0.000001727 0.000001568 12 6 -0.000001358 -0.000000361 -0.000000050 13 6 0.000000003 -0.000000275 -0.000000090 14 6 0.000000792 -0.000001280 -0.000000988 15 6 0.000002279 -0.000001218 -0.000001219 16 6 0.000000390 -0.000001632 -0.000001106 17 6 -0.000000334 -0.000002600 -0.000001500 18 6 -0.000000039 -0.000001414 -0.000000942 19 6 -0.000000221 0.000001546 0.000000608 20 6 0.000000018 -0.000000671 -0.000000496 21 6 -0.000000665 -0.000001128 -0.000000403 22 6 -0.000000623 -0.000000419 -0.000000159 23 6 0.000000248 0.000000613 0.000000456 24 6 0.000000805 0.000001072 0.000000727 25 6 0.000000847 0.000000396 0.000000125 26 6 0.000000478 0.000000140 -0.000000040 27 6 0.000001133 0.000001279 0.000000610 28 6 0.000001583 0.000001575 0.000000635 29 6 0.000001102 0.000000873 0.000000390 30 6 0.000000407 -0.000000183 -0.000000211 31 6 0.000000199 -0.000000601 -0.000000423 32 1 -0.000003009 0.000003029 0.000002484 33 1 -0.000002293 0.000000710 0.000000848 34 1 0.000000489 0.000000555 0.000000085 35 1 0.000000394 -0.000001984 -0.000001320 36 1 -0.000000740 -0.000003141 -0.000001893 37 1 -0.000001316 -0.000001912 -0.000000975 38 1 -0.000001260 -0.000000699 -0.000000255 39 1 0.000001348 0.000001955 0.000000958 40 1 0.000001334 0.000000700 0.000000208 41 1 0.000001457 0.000001856 0.000000904 42 1 0.000001376 0.000001158 0.000000474 43 1 0.000000173 -0.000000802 -0.000000543 44 1 -0.000001832 -0.000001011 -0.000000281 45 1 -0.000001691 -0.000000668 -0.000000136 46 1 0.000002707 -0.000000425 -0.000000761 47 1 0.000002733 -0.000001907 -0.000001717 48 1 0.000002593 -0.000000954 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 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 0.000000366 RMS 0.000000066 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.14D-11 DEPred=-1.54D-11 R=-7.37D-01 Trust test=-7.37D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.94875741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -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 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.098857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984126 6.706137 2 9 0 -2.014575 10.796685 2.824241 3 9 0 2.463391 9.476722 0.053988 4 8 0 1.049183 8.394205 4.507035 5 7 0 1.083143 11.159722 5.095717 6 7 0 2.108394 10.875176 5.925225 7 7 0 2.701538 12.489213 4.454504 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815047 4.264656 11.912759 10 6 0 3.051158 11.699281 5.502542 11 6 0 1.454770 12.114417 4.224618 12 6 0 -0.144500 10.404042 5.144505 13 6 0 -0.084156 9.167640 4.204674 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736831 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089851 6.417442 10.052383 22 6 0 0.857291 5.853073 10.892010 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251972 5.351366 8.964670 25 6 0 1.295254 5.915041 8.134226 26 6 0 0.062669 9.644585 2.768707 27 6 0 1.203442 9.323683 2.033162 28 6 0 1.350276 9.800748 0.738561 29 6 0 0.393802 10.599930 0.128330 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144981 32 1 0 4.024239 11.735288 5.973511 33 1 0 0.793908 12.501138 3.462029 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104298 8.979495 37 1 0 -0.985718 6.851957 10.484576 38 1 0 0.697494 5.832632 11.965092 39 1 0 3.164000 4.935063 8.549196 40 1 0 1.454708 5.937324 7.061547 41 1 0 1.972472 8.706359 2.480769 42 1 0 0.542961 10.955973 -0.885308 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974817 11.057161 4.873903 45 1 0 -0.276676 10.078847 6.177614 46 1 0 -0.498258 6.482904 3.650938 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346448 7.412668 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414150 3.858401 5.491503 2.827682 0.000000 6 N 5.917559 5.159568 6.045918 3.047690 1.349144 7 N 7.604055 5.269168 5.338199 4.416122 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351246 9 N 9.344871 12.619550 13.023942 8.918964 10.073594 10 C 7.198113 5.800830 5.913711 3.990297 2.080796 11 C 6.559112 3.966589 5.036756 3.752897 1.344753 12 C 4.052501 3.005823 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985708 5.900301 2.441639 3.831593 15 C 3.744789 3.803045 5.648895 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714951 6.302190 9.520447 4.940418 5.874492 18 C 2.541750 6.310325 8.754661 4.026181 5.293004 19 C 8.184145 11.505255 12.134865 7.886122 9.076836 20 C 3.979980 7.583740 9.424507 4.683724 5.987615 21 C 4.700482 8.667663 10.763185 5.996323 6.959431 22 C 6.075092 9.888165 11.540065 6.874742 7.861841 23 C 6.759628 10.151787 11.112561 6.676680 7.915308 24 C 6.290320 9.249854 9.821585 5.529565 7.076154 25 C 4.973021 7.936080 8.907321 4.400377 6.064998 26 C 5.254783 2.375997 3.627857 2.357635 2.958375 27 C 6.423553 3.626454 2.351176 2.647219 3.572779 28 C 7.602477 4.082177 1.346350 4.033660 4.571977 29 C 7.848388 3.620348 2.355913 4.946494 5.046136 30 C 6.926493 2.346925 3.614112 4.796913 4.628854 31 C 5.593852 1.355670 4.073099 3.684500 3.622597 32 H 7.992771 6.875039 6.525192 4.707903 3.122795 33 H 6.729568 3.346567 4.852733 4.245480 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236093 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600179 6.001778 6.792883 37 H 4.426912 8.677567 11.295261 6.500027 7.202557 38 H 6.776694 10.749526 12.580628 7.893539 8.701432 39 H 7.115675 9.692852 9.658472 5.725136 7.416392 40 H 4.911199 7.321481 7.915218 3.567387 5.592494 41 H 6.561698 4.514862 2.593015 2.248479 3.694299 42 H 8.887208 4.508560 2.599714 5.991350 6.008824 43 H 7.368382 2.559783 4.514116 5.766954 5.365679 44 H 4.108977 2.313020 6.127859 3.364892 2.072419 45 H 3.472619 3.844568 6.735675 2.717858 2.046436 46 H 4.221851 4.646651 5.538264 2.603948 5.144011 47 H 3.518538 4.379379 6.626884 3.933199 5.938421 48 H 4.646038 3.475292 4.927536 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428064 6.389122 0.000000 9 N 9.080870 11.158351 7.616916 0.000000 10 C 1.321595 1.358164 5.708355 9.846220 0.000000 11 C 2.203408 1.322025 5.621222 11.238200 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466708 13 C 3.268525 4.342276 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019266 5.690942 15 C 5.704374 6.833216 3.156388 10.327394 6.707127 16 C 4.710058 6.397468 1.304278 8.879969 5.967620 17 C 5.995464 8.000919 2.305009 7.760191 7.315934 18 C 5.206118 7.320016 1.376169 6.856137 6.510257 19 C 8.151356 10.288392 6.471241 1.163345 9.003634 20 C 5.573466 7.803251 2.454857 5.389480 6.795772 21 C 6.460427 8.717483 3.724409 4.831533 7.646229 22 C 7.173265 9.427676 4.867731 3.509034 8.248489 23 C 7.104919 9.308345 5.075075 2.592286 8.078851 24 C 6.306451 8.455328 4.238822 3.509326 7.274686 25 C 5.490339 7.664054 2.858257 4.832229 6.592905 26 C 3.957645 4.230538 4.394417 11.253340 4.541662 27 C 4.286516 4.257672 5.157166 11.402660 4.592833 28 C 5.350759 4.781421 6.512091 12.711652 5.403049 29 C 6.051411 5.254600 7.186047 13.809901 6.095266 30 C 5.823490 5.228220 6.663108 13.695454 6.055998 31 C 4.846499 4.735954 5.331370 12.482963 5.329609 32 H 2.100616 2.150657 6.333926 9.546138 1.081664 33 H 3.230938 2.150396 6.103614 12.181204 3.146720 34 H 3.242441 4.990795 1.872158 8.084276 4.356822 35 H 5.084436 6.085375 3.317765 10.924915 6.119031 36 H 6.859355 8.892604 3.348997 7.722078 8.169180 37 H 6.822573 9.040812 4.065995 5.637479 8.038258 38 H 7.993615 10.234021 5.828130 3.490046 9.040014 39 H 6.579094 8.604973 4.881073 3.490969 7.419534 40 H 5.108906 7.160902 2.511429 5.648298 6.178940 41 H 4.072655 4.328644 4.902458 10.587079 4.387740 42 H 6.988595 5.960191 8.262369 14.807794 6.902766 43 H 6.628590 5.918275 7.425753 14.614157 6.840136 44 H 3.262604 3.967651 4.052727 10.891574 4.125043 45 H 2.527132 4.201039 2.745382 9.134489 3.762447 46 H 5.590982 6.852749 2.959204 9.580339 6.575514 47 H 6.617593 7.836829 3.472904 10.541612 7.684862 48 H 6.029066 6.810070 4.157571 11.271065 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741765 2.544941 1.562864 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162609 4.732621 4.781335 3.914692 4.691860 18 C 6.619165 4.331640 4.226600 3.661971 4.345315 19 C 10.280015 8.883220 8.850714 8.889018 9.228095 20 C 7.320519 5.299248 5.225588 4.916120 5.463737 21 C 8.294831 6.323230 6.462146 6.129667 6.763791 22 C 9.165998 7.399237 7.522841 7.323899 7.872013 23 C 9.168621 7.597675 7.555123 7.514638 7.902953 24 C 8.297137 6.772464 6.532917 6.569593 6.831167 25 C 7.330944 5.582334 5.284274 5.209799 5.523563 26 C 3.187113 2.502820 1.520209 2.534754 3.001413 27 C 3.557224 3.558732 2.529371 3.631770 3.688145 28 C 4.185281 4.691552 3.804255 4.784201 4.697722 29 C 4.494319 5.048777 4.347008 5.135726 5.138224 30 C 4.200985 4.366716 3.844401 4.425720 4.666319 31 C 3.552320 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595694 7.552472 33 H 1.080664 2.847657 3.526292 4.801460 5.821267 34 H 4.363941 2.663326 1.921354 2.472348 3.049197 35 H 4.863319 2.745127 2.170149 1.093048 2.158218 36 H 8.080999 5.685929 5.840160 4.953271 5.697672 37 H 8.534433 6.468486 6.753693 6.299224 7.052523 38 H 9.997460 8.253917 8.482767 8.257870 8.857808 39 H 8.553746 7.242087 6.880414 7.045114 7.164649 40 H 6.797400 5.117039 4.578730 4.582205 4.736069 41 H 3.863144 3.802524 2.722930 3.875165 3.838189 42 H 5.318339 6.093921 5.431328 6.189490 6.109568 43 H 4.864536 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193499 2.811298 4.225936 45 H 3.309931 1.091117 2.181709 2.753114 4.188102 46 H 5.988102 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705162 27 C 4.868797 7.214355 6.516003 10.419266 7.308582 28 C 6.129116 8.515602 7.875304 11.751344 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574572 11.406492 7.713098 32 H 6.758206 7.926010 7.030302 8.799302 7.104428 33 H 5.676932 7.564194 7.156227 11.192505 8.008395 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681372 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567640 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359466 5.080253 4.953298 9.799773 6.063468 45 H 2.558972 3.872419 3.486080 8.044669 4.415517 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702954 4.532690 4.421025 9.433054 5.596886 48 H 3.435156 5.726853 5.396926 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949292 7.849505 6.649628 27 C 8.627094 9.520721 9.268773 8.057575 6.989295 28 C 10.013391 10.905030 10.627665 9.395686 8.354495 29 C 10.780258 11.773031 11.622380 10.444191 9.319612 30 C 10.267465 11.363594 11.376932 10.291421 9.073728 31 C 8.911886 10.034658 10.110803 9.076647 7.824021 32 H 7.863996 8.295881 8.019375 7.269279 6.781690 33 H 9.012500 9.970226 10.029816 9.139160 8.090578 34 H 5.029991 5.920674 5.768064 4.661262 3.470917 35 H 6.797942 8.064091 8.383668 7.524510 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174452 8.951751 8.568087 7.305825 6.341266 42 H 11.858828 12.839143 12.658993 11.460995 10.359968 43 H 11.003273 12.152279 12.248431 11.207977 9.956717 44 H 7.009052 8.164359 8.485002 7.726748 6.498024 45 H 5.334288 6.431840 6.740009 6.042418 4.861746 46 H 6.414794 7.393735 7.255771 6.089326 4.861998 47 H 6.811158 7.960482 8.092412 7.110147 5.798326 48 H 7.818127 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507799 5.412863 6.188475 6.973898 7.048316 33 H 3.029076 3.507934 3.875426 3.858526 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099649 10.461898 38 H 9.975344 10.539765 11.925060 12.764337 12.310602 39 H 8.075389 8.097065 9.379259 10.520252 10.510308 40 H 5.840379 6.067554 7.410607 8.422287 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465143 5.683978 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257801 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364425 0.000000 33 H 2.966288 4.162825 0.000000 34 H 4.428309 4.984710 4.935539 0.000000 35 H 2.822147 7.099984 4.714206 3.478505 0.000000 36 H 7.829290 8.731036 8.488446 5.171717 5.219331 37 H 9.082438 8.324440 9.186756 5.558884 6.815408 38 H 10.966880 9.044756 10.806496 6.942940 8.936762 39 H 9.374385 7.322378 9.420302 4.961571 8.060690 40 H 7.073826 6.434494 7.515108 2.703126 5.604240 41 H 3.371245 5.058005 4.092949 3.176184 4.531397 42 H 3.392061 7.731108 4.620589 6.934214 6.071461 43 H 2.137768 7.852813 3.940827 6.552823 4.572770 44 H 2.797186 5.163289 2.684557 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055515 46 H 4.260151 7.309916 6.158289 2.615799 3.063792 47 H 4.433395 8.529695 6.745952 3.862675 2.517371 48 H 3.079701 7.765102 5.621461 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991810 7.243495 5.377654 42 H 11.087140 12.184173 13.834930 11.494828 9.443020 43 H 9.714824 11.114498 13.068580 11.478643 9.188311 44 H 5.966182 7.011670 8.965338 8.253343 6.074628 45 H 4.771193 5.428212 7.243911 6.627305 4.575067 46 H 5.814043 6.860935 8.424834 6.308793 3.967869 47 H 5.432708 7.011885 8.900533 7.515449 5.117090 48 H 6.732087 8.111672 9.907497 8.018165 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509635 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455232 6.092838 4.758843 4.400455 47 H 4.916990 6.925780 6.014493 4.911585 4.844832 48 H 3.563051 5.188490 4.586298 4.420283 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715481662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171422883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 4.00D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3324 637. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000219 -0.000003083 -0.000001868 2 9 -0.000000485 -0.000001637 -0.000000990 3 9 0.000002200 0.000002627 0.000001241 4 8 0.000000637 0.000000835 0.000000172 5 7 -0.000002453 0.000001266 0.000001054 6 7 -0.000001872 0.000000923 0.000000902 7 7 -0.000002992 0.000002422 0.000002135 8 7 0.000000365 -0.000000972 -0.000000662 9 7 0.000000051 0.000001980 0.000001165 10 6 -0.000002719 0.000002411 0.000002117 11 6 -0.000002160 0.000000534 0.000000793 12 6 -0.000001502 -0.000000390 0.000000103 13 6 0.000000298 -0.000000019 -0.000000173 14 6 0.000000720 -0.000001314 -0.000000929 15 6 0.000002317 -0.000001033 -0.000001046 16 6 0.000000318 -0.000001628 -0.000001115 17 6 -0.000000431 -0.000002487 -0.000001643 18 6 0.000000064 -0.000001378 -0.000000813 19 6 0.000000344 0.000001283 0.000001046 20 6 0.000000031 -0.000000695 -0.000000368 21 6 -0.000000750 -0.000000996 -0.000000700 22 6 -0.000000638 -0.000000415 -0.000000133 23 6 -0.000000064 0.000000733 0.000000462 24 6 0.000000773 0.000001098 0.000000423 25 6 0.000000716 0.000000386 0.000000090 26 6 0.000000522 0.000000238 0.000000103 27 6 0.000001242 0.000001249 0.000000561 28 6 0.000001317 0.000001609 0.000000900 29 6 0.000001150 0.000000877 0.000000299 30 6 0.000000522 -0.000000239 -0.000000220 31 6 0.000000091 -0.000000446 -0.000000298 32 1 -0.000003003 0.000003080 0.000002485 33 1 -0.000002294 0.000000687 0.000000873 34 1 0.000000633 0.000000322 0.000000331 35 1 0.000000307 -0.000001971 -0.000001338 36 1 -0.000000638 -0.000003164 -0.000001870 37 1 -0.000001288 -0.000001875 -0.000000978 38 1 -0.000001225 -0.000000689 -0.000000193 39 1 0.000001386 0.000001898 0.000000986 40 1 0.000001312 0.000000716 0.000000194 41 1 0.000001454 0.000001842 0.000000926 42 1 0.000001360 0.000001155 0.000000507 43 1 0.000000140 -0.000000806 -0.000000537 44 1 -0.000001840 -0.000001025 -0.000000369 45 1 -0.000001725 -0.000000572 -0.000000032 46 1 0.000002714 -0.000000431 -0.000000772 47 1 0.000002717 -0.000001951 -0.000001734 48 1 0.000002602 -0.000000953 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 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 0.000000372 RMS 0.000000070 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= 9.09D-13 DEPred=-2.10D-11 R=-4.33D-02 Trust test=-4.33D-02 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.07793168D-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= 2.46151554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 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D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.307439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706142 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463416 9.476739 0.054009 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095707 6 7 0 2.108411 10.875180 5.925182 7 7 0 2.701497 12.489254 4.454479 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912755 10 6 0 3.051153 11.699307 5.502494 11 6 0 1.454730 12.114441 4.224613 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204680 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447254 16 6 0 -1.519661 7.874142 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888156 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417462 10.052388 22 6 0 0.857300 5.853089 10.892013 23 6 0 2.034604 5.316316 10.349437 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295235 5.915006 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033176 28 6 0 1.350295 9.800758 0.738577 29 6 0 0.393820 10.599937 0.128342 30 6 0 -0.749690 10.926430 0.851604 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735320 5.973441 33 1 0 0.793846 12.501167 3.462046 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104310 8.979503 37 1 0 -0.985694 6.852002 10.484583 38 1 0 0.697515 5.832669 11.965098 39 1 0 3.163968 4.935000 8.549190 40 1 0 1.454677 5.937270 7.061542 41 1 0 1.972486 8.706367 2.480785 42 1 0 0.542983 10.955983 -0.885294 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974825 11.057147 4.873914 45 1 0 -0.276663 10.078843 6.177622 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494576 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858390 5.491480 2.827692 0.000000 6 N 5.917578 5.159556 6.045853 3.047680 1.349144 7 N 7.604053 5.269140 5.338171 4.416149 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619550 13.023931 8.918961 10.073619 10 C 7.198126 5.800808 5.913648 3.990306 2.080797 11 C 6.559099 3.966564 5.036751 3.752924 1.344753 12 C 4.052493 3.005828 5.794334 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803039 5.648906 2.946741 5.025110 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874496 18 C 2.541750 6.310323 8.754660 4.026179 5.293017 19 C 8.184145 11.505255 12.134856 7.886119 9.076860 20 C 3.979980 7.583739 9.424504 4.683722 5.987632 21 C 4.700483 8.667654 10.763173 5.996311 6.959430 22 C 6.075093 9.888158 11.540052 6.874732 7.861845 23 C 6.759627 10.151787 11.112554 6.676677 7.915331 24 C 6.290318 9.249859 9.821587 5.529571 7.076195 25 C 4.973019 7.936086 8.907326 4.400386 6.065040 26 C 5.254782 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647216 3.572761 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848389 3.620348 2.355913 4.946492 5.046111 30 C 6.926492 2.346925 3.614112 4.796912 4.628832 31 C 5.593850 1.355670 4.073099 3.684499 3.622580 32 H 7.992794 6.875017 6.525110 4.707908 3.122795 33 H 6.729542 3.346537 4.852767 4.245515 2.133539 34 H 4.077373 4.769268 5.746956 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214321 10.600179 6.001775 6.792885 37 H 4.426914 8.677552 11.295242 6.500009 7.202539 38 H 6.776696 10.749515 12.580608 7.893525 8.701426 39 H 7.115673 9.692862 9.658482 5.725150 7.416447 40 H 4.911194 7.321492 7.915234 3.567409 5.592553 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887210 4.508559 2.599714 5.991348 6.008798 43 H 7.368381 2.559783 4.514116 5.766953 5.365657 44 H 4.108955 2.313027 6.127860 3.364893 2.072417 45 H 3.472621 3.844579 6.735666 2.717856 2.046437 46 H 4.221856 4.646646 5.538275 2.603945 5.144014 47 H 3.518548 4.379373 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389151 0.000000 9 N 9.080909 11.158415 7.616915 0.000000 10 C 1.321595 1.358164 5.708388 9.846285 0.000000 11 C 2.203407 1.322025 5.621240 11.238241 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690945 15 C 5.704366 6.833220 3.156384 10.327387 6.707125 16 C 4.710075 6.397480 1.304278 8.879968 5.967638 17 C 5.995491 8.000930 2.305009 7.760191 7.315960 18 C 5.206149 7.320042 1.376169 6.856137 6.510293 19 C 8.151396 10.288453 6.471240 1.163345 9.003697 20 C 5.573503 7.803290 2.454856 5.389480 6.795819 21 C 6.460448 8.717500 3.724406 4.831534 7.646258 22 C 7.173289 9.427703 4.867728 3.509034 8.248525 23 C 7.104959 9.308400 5.075074 2.592286 8.078912 24 C 6.306507 8.455406 4.238822 3.509326 7.274766 25 C 5.490396 7.664126 2.858258 4.832229 6.592981 26 C 3.957611 4.230524 4.394417 11.253335 4.541633 27 C 4.286465 4.257658 5.157167 11.402653 4.592790 28 C 5.350700 4.781390 6.512092 12.711644 5.402991 29 C 6.051358 5.254556 7.186047 13.809895 6.095207 30 C 5.823450 5.228176 6.663108 13.695450 6.055949 31 C 4.846470 4.735923 5.331369 12.482959 5.329575 32 H 2.100616 2.150656 6.333965 9.546222 1.081664 33 H 3.230938 2.150395 6.103625 12.181238 3.146720 34 H 3.242449 4.990830 1.872160 8.084272 4.356847 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859383 8.892612 3.348997 7.722076 8.169206 37 H 6.822579 9.040804 4.065991 5.637480 8.038265 38 H 7.993630 10.234034 5.828127 3.490047 9.040039 39 H 6.579161 8.605074 4.881074 3.490968 7.419632 40 H 5.108976 7.160994 2.511431 5.648299 6.179033 41 H 4.072603 4.328644 4.902459 10.587070 4.387703 42 H 6.988539 5.960141 8.262369 14.807787 6.902701 43 H 6.628554 5.918225 7.425753 14.614153 6.840088 44 H 3.262609 3.967644 4.052720 10.891570 4.125043 45 H 2.527144 4.201040 2.745388 9.134484 3.762454 46 H 5.590973 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472901 10.541605 7.684864 48 H 6.029048 6.810066 4.157567 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811076 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619177 4.331637 4.226597 3.661970 4.345315 19 C 10.280053 8.883221 8.850711 8.889016 9.228089 20 C 7.320540 5.299246 5.225585 4.916118 5.463734 21 C 8.294832 6.323213 6.462134 6.129663 6.763791 22 C 9.166007 7.399224 7.522830 7.323896 7.872012 23 C 9.168655 7.597674 7.555120 7.514635 7.902947 24 C 8.297192 6.772478 6.532922 6.569592 6.831157 25 C 7.330996 5.582349 5.284281 5.209799 5.523554 26 C 3.187108 2.502818 1.520209 2.534755 3.001415 27 C 3.557224 3.558727 2.529371 3.631774 3.688152 28 C 4.185270 4.691546 3.804254 4.784205 4.697730 29 C 4.494295 5.048773 4.347008 5.135729 5.138230 30 C 4.200956 4.366715 3.844401 4.425721 4.666321 31 C 3.552297 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157563 6.595698 7.552470 33 H 1.080664 2.847655 3.526305 4.801457 5.821273 34 H 4.363970 2.663330 1.921356 2.472350 3.049194 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534411 6.468457 6.753674 6.299218 7.052526 38 H 9.997457 8.253896 8.482752 8.257865 8.857809 39 H 8.553820 7.242111 6.880426 7.045114 7.164636 40 H 6.797471 5.117068 4.578747 4.582206 4.736054 41 H 3.863156 3.802518 2.722929 3.875169 3.838198 42 H 5.318314 6.093917 5.431328 6.189493 6.109575 43 H 4.864501 5.049447 4.694522 5.099555 5.379721 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988114 4.210843 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768985 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202176 6.705159 27 C 4.868799 7.214354 6.516002 10.419259 7.308579 28 C 6.129118 8.515602 7.875303 11.751336 8.693167 29 C 6.577128 8.977049 8.524010 12.809451 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830118 6.574570 11.406489 7.713096 32 H 6.758230 7.926047 7.030348 8.799384 7.104488 33 H 5.676928 7.564177 7.156228 11.192536 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647087 6.839882 42 H 7.644924 10.048568 9.603978 13.824587 10.567637 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359453 5.080233 4.953284 9.799769 6.063457 45 H 2.558980 3.872416 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649634 27 C 8.627081 9.520708 9.268767 8.057579 6.989301 28 C 10.013379 10.905017 10.627659 9.395689 8.354501 29 C 10.780246 11.773020 11.622376 10.444195 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110800 9.076651 7.824026 32 H 7.864039 8.295934 8.019453 7.269376 6.781779 33 H 9.012490 9.970225 10.029842 9.139209 8.090622 34 H 5.029981 5.920665 5.768060 4.661266 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568080 7.305828 6.341272 42 H 11.858817 12.839131 12.658988 11.460998 10.359973 43 H 11.003262 12.152270 12.248428 11.207981 9.956722 44 H 7.009027 8.164338 8.484996 7.726754 6.498031 45 H 5.334269 6.431824 6.740005 6.042427 4.861759 46 H 6.414794 7.393733 7.255763 6.089313 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798313 48 H 7.818126 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507765 5.412810 6.188404 6.973827 7.048260 33 H 3.029091 3.507965 3.875452 3.858533 3.417119 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761831 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075400 8.097076 9.379269 10.520262 10.510318 40 H 5.840395 6.067571 7.410622 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433624 48 H 2.665100 3.207615 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364387 0.000000 33 H 2.966277 4.162824 0.000000 34 H 4.428310 4.984733 4.935570 0.000000 35 H 2.822148 7.099983 4.714187 3.478508 0.000000 36 H 7.829288 8.731076 8.488424 5.171716 5.219332 37 H 9.082421 8.324463 9.186722 5.558868 6.815403 38 H 10.966866 9.044797 10.806481 6.942927 8.936758 39 H 9.374395 7.322494 9.420372 4.961581 8.060692 40 H 7.073840 6.434596 7.515173 2.703146 5.604243 41 H 3.371245 5.057956 4.092990 3.176181 4.531401 42 H 3.392061 7.731028 4.620594 6.934213 6.071464 43 H 2.137768 7.852758 3.940801 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565126 45 H 4.096349 4.613395 3.793151 2.552762 3.055527 46 H 4.260151 7.309918 6.158307 2.615795 3.063792 47 H 4.433394 8.529699 6.745951 3.862674 2.517371 48 H 3.079700 7.765086 5.621466 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991791 7.243506 5.377673 42 H 11.087141 12.184155 13.834912 11.494838 9.443034 43 H 9.714822 11.114481 13.068566 11.478652 9.188322 44 H 5.966160 7.011631 8.965310 8.253360 6.074647 45 H 4.771189 5.428181 7.243887 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432718 7.011898 8.900541 7.515430 5.117067 48 H 6.732093 8.111673 9.907495 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092838 4.758836 4.400457 47 H 4.916999 6.925787 6.014493 4.911577 4.844840 48 H 3.563060 5.188498 4.586298 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718491149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174431646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 4.00D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000187 -0.000002962 -0.000001877 2 9 -0.000000531 -0.000001534 -0.000000841 3 9 0.000002023 0.000002658 0.000001364 4 8 0.000000618 0.000000668 0.000000552 5 7 -0.000001708 0.000000053 0.000000559 6 7 -0.000002593 0.000001924 0.000001801 7 7 -0.000002611 0.000001810 0.000001769 8 7 0.000000579 -0.000000827 -0.000000627 9 7 0.000000183 0.000001937 0.000001276 10 6 -0.000002673 0.000002311 0.000001661 11 6 -0.000002530 0.000001831 0.000001522 12 6 -0.000001373 -0.000000346 -0.000000044 13 6 -0.000000010 -0.000000317 -0.000000061 14 6 0.000000807 -0.000001284 -0.000001009 15 6 0.000002276 -0.000001248 -0.000001246 16 6 0.000000347 -0.000001588 -0.000001117 17 6 -0.000000308 -0.000002610 -0.000001500 18 6 -0.000000089 -0.000001410 -0.000000919 19 6 -0.000000060 0.000001441 0.000000755 20 6 0.000000020 -0.000000672 -0.000000498 21 6 -0.000000664 -0.000001128 -0.000000428 22 6 -0.000000766 -0.000000347 -0.000000115 23 6 0.000000203 0.000000646 0.000000377 24 6 0.000000827 0.000001071 0.000000611 25 6 0.000000809 0.000000421 0.000000125 26 6 0.000000479 0.000000133 -0.000000053 27 6 0.000001129 0.000001281 0.000000607 28 6 0.000001630 0.000001574 0.000000589 29 6 0.000001087 0.000000870 0.000000420 30 6 0.000000401 -0.000000181 -0.000000221 31 6 0.000000223 -0.000000604 -0.000000455 32 1 -0.000003035 0.000003002 0.000002492 33 1 -0.000002322 0.000000713 0.000000838 34 1 0.000000459 0.000000588 0.000000050 35 1 0.000000398 -0.000001981 -0.000001317 36 1 -0.000000744 -0.000003134 -0.000001911 37 1 -0.000001296 -0.000001916 -0.000000970 38 1 -0.000001242 -0.000000702 -0.000000229 39 1 0.000001369 0.000001935 0.000000964 40 1 0.000001341 0.000000684 0.000000220 41 1 0.000001458 0.000001856 0.000000906 42 1 0.000001379 0.000001159 0.000000471 43 1 0.000000177 -0.000000804 -0.000000543 44 1 -0.000001823 -0.000001012 -0.000000268 45 1 -0.000001688 -0.000000687 -0.000000137 46 1 0.000002708 -0.000000424 -0.000000758 47 1 0.000002736 -0.000001897 -0.000001713 48 1 0.000002592 -0.000000951 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 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 0.000000384 RMS 0.000000069 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -6.32D-11 DEPred=-2.31D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.01778253D-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= 2.46151579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 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0.00001 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05382 0.00000 0.00000 0.00001 0.00001 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00002 -0.00002 2.58891 D16 0.54003 -0.00000 0.00000 -0.00002 -0.00002 0.54000 D17 1.47930 0.00000 0.00000 -0.00001 -0.00001 1.47929 D18 -0.66016 0.00000 0.00000 -0.00002 -0.00002 -0.66017 D19 -2.70907 0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00670 -0.00000 0.00000 -0.00001 -0.00001 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.824507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476727 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159724 5.095715 6 7 0 2.108397 10.875178 5.925218 7 7 0 2.701530 12.489221 4.454500 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699286 5.502533 11 6 0 1.454761 12.114423 4.224619 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016170 4.736826 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417448 10.052384 22 6 0 0.857293 5.853078 10.892011 23 6 0 2.034609 5.316327 10.349438 24 6 0 2.251967 5.351356 8.964670 25 6 0 1.295250 5.915032 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024240 11.735294 5.973498 33 1 0 0.793895 12.501146 3.462034 34 1 0 0.850297 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104302 8.979497 37 1 0 -0.985711 6.851969 10.484578 38 1 0 0.697500 5.832643 11.965093 39 1 0 3.163992 4.935047 8.549194 40 1 0 1.454700 5.937310 7.061546 41 1 0 1.972475 8.706361 2.480771 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530238 11.547967 0.425599 44 1 0 -0.974819 11.057158 4.873905 45 1 0 -0.276674 10.078846 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601255 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858398 5.491499 2.827684 0.000000 6 N 5.917561 5.159565 6.045907 3.047688 1.349144 7 N 7.604053 5.269163 5.338194 4.416127 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619551 13.023941 8.918964 10.073599 10 C 7.198114 5.800826 5.913700 3.990298 2.080796 11 C 6.559108 3.966585 5.036757 3.752903 1.344753 12 C 4.052498 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831594 15 C 3.744791 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310325 8.754661 4.026180 5.293006 19 C 8.184145 11.505256 12.134864 7.886122 9.076841 20 C 3.979980 7.583739 9.424507 4.683724 5.987618 21 C 4.700482 8.667660 10.763183 5.996320 6.959429 22 C 6.075093 9.888163 11.540063 6.874740 7.861841 23 C 6.759628 10.151787 11.112561 6.676680 7.915313 24 C 6.290320 9.249856 9.821587 5.529567 7.076164 25 C 4.973021 7.936081 8.907324 4.400380 6.065008 26 C 5.254782 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033660 4.571973 29 C 7.848388 3.620348 2.355913 4.946494 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622595 32 H 7.992774 6.875034 6.525176 4.707903 3.122795 33 H 6.729561 3.346562 4.852742 4.245488 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792882 37 H 4.426912 8.677563 11.295257 6.500023 7.202551 38 H 6.776694 10.749523 12.580624 7.893536 8.701429 39 H 7.115675 9.692855 9.658476 5.725141 7.416405 40 H 4.911198 7.321484 7.915223 3.567393 5.592509 41 H 6.561699 4.514862 2.593015 2.248479 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108971 2.313021 6.127859 3.364892 2.072418 45 H 3.472617 3.844569 6.735674 2.717858 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379378 6.626887 3.933199 5.938421 48 H 4.646039 3.475292 4.927539 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428069 6.389127 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846233 0.000000 11 C 2.203408 1.322025 5.621226 11.238209 2.086595 12 C 2.430438 3.594993 3.343563 9.958883 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833217 3.156387 10.327392 6.707126 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995467 8.000920 2.305009 7.760191 7.315937 18 C 5.206123 7.320020 1.376169 6.856137 6.510263 19 C 8.151364 10.288404 6.471241 1.163345 9.003646 20 C 5.573473 7.803258 2.454857 5.389480 6.795781 21 C 6.460429 8.717484 3.724408 4.831533 7.646233 22 C 7.173268 9.427680 4.867730 3.509034 8.248494 23 C 7.104927 9.308356 5.075075 2.592286 8.078863 24 C 6.306463 8.455345 4.238822 3.509326 7.274703 25 C 5.490352 7.664069 2.858258 4.832229 6.592921 26 C 3.957639 4.230536 4.394417 11.253340 4.541657 27 C 4.286508 4.257670 5.157167 11.402660 4.592825 28 C 5.350748 4.781415 6.512092 12.711651 5.403038 29 C 6.051402 5.254592 7.186047 13.809901 6.095255 30 C 5.823483 5.228212 6.663108 13.695454 6.055989 31 C 4.846494 4.735949 5.331370 12.482963 5.329603 32 H 2.100616 2.150656 6.333933 9.546155 1.081663 33 H 3.230938 2.150396 6.103617 12.181212 3.146720 34 H 3.242443 4.990802 1.872158 8.084276 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859358 8.892603 3.348997 7.722077 8.169183 37 H 6.822571 9.040807 4.065994 5.637479 8.038255 38 H 7.993615 10.234021 5.828129 3.490046 9.040016 39 H 6.579110 8.604995 4.881074 3.490969 7.419556 40 H 5.108923 7.160923 2.511430 5.648299 6.178962 41 H 4.072646 4.328644 4.902459 10.587078 4.387733 42 H 6.988585 5.960182 8.262369 14.807794 6.902754 43 H 6.628583 5.918266 7.425753 14.614157 6.840127 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134489 3.762448 46 H 5.590980 6.852752 2.959202 9.580337 6.575514 47 H 6.617593 7.836830 3.472904 10.541610 7.684862 48 H 6.029063 6.810069 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324486 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811076 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661971 4.345315 19 C 10.280023 8.883221 8.850714 8.889018 9.228093 20 C 7.320523 5.299247 5.225588 4.916120 5.463736 21 C 8.294830 6.323226 6.462143 6.129666 6.763791 22 C 9.165998 7.399234 7.522838 7.323899 7.872013 23 C 9.168628 7.597675 7.555122 7.514638 7.902952 24 C 8.297150 6.772468 6.532919 6.569593 6.831164 25 C 7.330956 5.582338 5.284276 5.209799 5.523561 26 C 3.187114 2.502820 1.520209 2.534754 3.001413 27 C 3.557226 3.558732 2.529371 3.631771 3.688146 28 C 4.185281 4.691551 3.804255 4.784202 4.697724 29 C 4.494316 5.048776 4.347008 5.135726 5.138226 30 C 4.200981 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157567 6.595694 7.552471 33 H 1.080664 2.847656 3.526295 4.801460 5.821270 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685926 5.840159 4.953271 5.697673 37 H 8.534425 6.468479 6.753688 6.299222 7.052523 38 H 9.997458 8.253912 8.482764 8.257869 8.857808 39 H 8.553764 7.242094 6.880418 7.045114 7.164646 40 H 6.797417 5.117047 4.578735 4.582205 4.736065 41 H 3.863149 3.802523 2.722930 3.875166 3.838191 42 H 5.318336 6.093920 5.431328 6.189490 6.109570 43 H 4.864530 5.049447 4.694522 5.099555 5.379722 44 H 2.728047 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988106 4.210845 2.772348 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148572 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308582 28 C 6.129116 8.515602 7.875304 11.751343 8.693170 29 C 6.577127 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044878 31 C 4.513986 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926015 7.030310 8.799318 7.104438 33 H 5.676932 7.564189 7.156227 11.192512 8.008398 34 H 2.412849 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647095 6.839885 42 H 7.644923 10.048568 9.603979 13.824593 10.567640 43 H 6.510054 8.765634 8.639023 13.542160 9.826066 44 H 3.359463 5.080248 4.953295 9.799773 6.063466 45 H 2.558973 3.872416 3.486079 8.044669 4.415516 46 H 2.756285 4.797810 4.168873 8.518046 5.050299 47 H 2.702954 4.532692 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849507 6.649630 27 C 8.627091 9.520719 9.268773 8.057577 6.989297 28 C 10.013389 10.905028 10.627665 9.395688 8.354498 29 C 10.780255 11.773029 11.622380 10.444193 9.319614 30 C 10.267463 11.363591 11.376932 10.291423 9.073730 31 C 8.911883 10.034656 10.110803 9.076649 7.824023 32 H 7.864002 8.295889 8.019390 7.269300 6.781709 33 H 9.012497 9.970224 10.029822 9.139172 8.090588 34 H 5.029989 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951748 8.568086 7.305827 6.341269 42 H 11.858826 12.839141 12.658993 11.460997 10.359970 43 H 11.003270 12.152277 12.248431 11.207979 9.956719 44 H 7.009046 8.164354 8.485002 7.726750 6.498027 45 H 5.334283 6.431836 6.740009 6.042421 4.861750 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811160 7.960482 8.092411 7.110143 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412853 6.188461 6.973885 7.048306 33 H 3.029081 3.507943 3.875434 3.858530 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272391 9.073487 10.446863 11.099644 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075393 8.097069 9.379263 10.520256 10.510312 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966288 4.162825 0.000000 34 H 4.428309 4.984713 4.935546 0.000000 35 H 2.822147 7.099984 4.714203 3.478505 0.000000 36 H 7.829289 8.731042 8.488440 5.171716 5.219331 37 H 9.082434 8.324440 9.186747 5.558880 6.815407 38 H 10.966877 9.044761 10.806491 6.942937 8.936762 39 H 9.374388 7.322404 9.420319 4.961575 8.060691 40 H 7.073831 6.434516 7.515124 2.703132 5.604241 41 H 3.371245 5.057995 4.092959 3.176184 4.531398 42 H 3.392061 7.731093 4.620592 6.934214 6.071461 43 H 2.137768 7.852803 3.940823 6.552823 4.572770 44 H 2.797187 5.163290 2.684554 3.641789 2.565134 45 H 4.096345 4.613387 3.793156 2.552760 3.055517 46 H 4.260151 7.309915 6.158295 2.615798 3.063792 47 H 4.433395 8.529695 6.745954 3.862674 2.517371 48 H 3.079701 7.765098 5.621464 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991806 7.243500 5.377660 42 H 11.087140 12.184168 13.834926 11.494832 9.443024 43 H 9.714823 11.114493 13.068576 11.478646 9.188314 44 H 5.966176 7.011660 8.965331 8.253348 6.074634 45 H 4.771190 5.428204 7.243905 6.627310 4.575075 46 H 5.814044 6.860936 8.424834 6.308789 3.967864 47 H 5.432711 7.011888 8.900535 7.515444 5.117084 48 H 6.732089 8.111673 9.907496 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715524597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171465741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -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 613. 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 613. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2413 609. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000248 -0.000003062 -0.000001903 2 9 -0.000000490 -0.000001631 -0.000000989 3 9 0.000002186 0.000002627 0.000001249 4 8 0.000000630 0.000000831 0.000000224 5 7 -0.000002301 0.000001316 0.000001110 6 7 -0.000001974 0.000000941 0.000000852 7 7 -0.000003038 0.000002551 0.000002072 8 7 0.000000305 -0.000000951 -0.000000680 9 7 0.000000076 0.000001969 0.000001187 10 6 -0.000002750 0.000002275 0.000002192 11 6 -0.000002232 0.000000433 0.000000730 12 6 -0.000001467 -0.000000328 0.000000122 13 6 0.000000241 -0.000000028 -0.000000185 14 6 0.000000719 -0.000001292 -0.000000919 15 6 0.000002314 -0.000001063 -0.000001071 16 6 0.000000402 -0.000001648 -0.000001071 17 6 -0.000000406 -0.000002507 -0.000001606 18 6 0.000000119 -0.000001368 -0.000000881 19 6 0.000000213 0.000001351 0.000000939 20 6 0.000000032 -0.000000696 -0.000000411 21 6 -0.000000712 -0.000001030 -0.000000644 22 6 -0.000000593 -0.000000434 -0.000000144 23 6 -0.000000023 0.000000719 0.000000455 24 6 0.000000763 0.000001095 0.000000511 25 6 0.000000730 0.000000386 0.000000117 26 6 0.000000543 0.000000230 0.000000096 27 6 0.000001194 0.000001254 0.000000599 28 6 0.000001354 0.000001605 0.000000861 29 6 0.000001151 0.000000873 0.000000301 30 6 0.000000489 -0.000000229 -0.000000208 31 6 0.000000131 -0.000000467 -0.000000292 32 1 -0.000002958 0.000003090 0.000002507 33 1 -0.000002262 0.000000681 0.000000890 34 1 0.000000627 0.000000350 0.000000292 35 1 0.000000320 -0.000001981 -0.000001333 36 1 -0.000000676 -0.000003164 -0.000001850 37 1 -0.000001305 -0.000001876 -0.000000970 38 1 -0.000001230 -0.000000690 -0.000000216 39 1 0.000001372 0.000001911 0.000000985 40 1 0.000001317 0.000000714 0.000000197 41 1 0.000001457 0.000001842 0.000000921 42 1 0.000001362 0.000001156 0.000000501 43 1 0.000000143 -0.000000804 -0.000000543 44 1 -0.000001831 -0.000001033 -0.000000349 45 1 -0.000001723 -0.000000591 -0.000000058 46 1 0.000002708 -0.000000428 -0.000000772 47 1 0.000002719 -0.000001945 -0.000001732 48 1 0.000002601 -0.000000955 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000066 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= 7.46D-11 DEPred=-1.82D-11 R=-4.09D+00 Trust test=-4.09D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.00299406D-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= 2.46151559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.727473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824239 3 9 0 2.463414 9.476738 0.054007 4 8 0 1.049185 8.394200 4.507040 5 7 0 1.083135 11.159730 5.095707 6 7 0 2.108410 10.875179 5.925185 7 7 0 2.701499 12.489252 4.454482 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815039 4.264636 11.912755 10 6 0 3.051153 11.699306 5.502498 11 6 0 1.454733 12.114440 4.224613 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321922 4.372472 15 6 0 -1.376573 7.099660 3.447254 16 6 0 -1.519660 7.874143 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417462 10.052388 22 6 0 0.857300 5.853089 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295237 5.915007 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800757 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735319 5.973447 33 1 0 0.793850 12.501165 3.462044 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985695 6.852000 10.484582 38 1 0 0.697514 5.832668 11.965097 39 1 0 3.163970 4.935003 8.549190 40 1 0 1.454679 5.937272 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547963 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754660 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076859 20 C 3.979980 7.583739 9.424504 4.683722 5.987631 21 C 4.700483 8.667655 10.763173 5.996312 6.959430 22 C 6.075093 9.888159 11.540052 6.874733 7.861845 23 C 6.759627 10.151787 11.112554 6.676678 7.915330 24 C 6.290319 9.249859 9.821587 5.529571 7.076193 25 C 4.973019 7.936086 8.907326 4.400386 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992792 6.875018 6.525116 4.707908 3.122795 33 H 6.729543 3.346539 4.852764 4.245512 2.133539 34 H 4.077372 4.769267 5.746956 0.978828 3.236109 35 H 2.858917 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426913 8.677552 11.295242 6.500010 7.202539 38 H 6.776696 10.749515 12.580609 7.893525 8.701426 39 H 7.115673 9.692862 9.658482 5.725149 7.416444 40 H 4.911195 7.321492 7.915233 3.567408 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887209 4.508559 2.599714 5.991348 6.008799 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108956 2.313027 6.127860 3.364893 2.072417 45 H 3.472621 3.844579 6.735666 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144013 47 H 3.518548 4.379373 6.626895 3.933198 5.938422 48 H 4.646043 3.475286 4.927547 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080907 11.158411 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846281 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958882 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833220 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995489 8.000929 2.305009 7.760191 7.315958 18 C 5.206147 7.320040 1.376169 6.856137 6.510290 19 C 8.151393 10.288449 6.471240 1.163345 9.003693 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460446 8.717498 3.724406 4.831534 7.646256 22 C 7.173287 9.427701 4.867729 3.509034 8.248523 23 C 7.104957 9.308397 5.075074 2.592286 8.078908 24 C 6.306503 8.455402 4.238822 3.509326 7.274762 25 C 5.490392 7.664122 2.858258 4.832229 6.592976 26 C 3.957613 4.230525 4.394417 11.253336 4.541636 27 C 4.286468 4.257659 5.157167 11.402653 4.592794 28 C 5.350704 4.781393 6.512092 12.711644 5.402995 29 C 6.051362 5.254560 7.186047 13.809895 6.095211 30 C 5.823452 5.228179 6.663108 13.695450 6.055953 31 C 4.846471 4.735926 5.331369 12.482960 5.329577 32 H 2.100616 2.150656 6.333963 9.546217 1.081664 33 H 3.230938 2.150396 6.103624 12.181236 3.146720 34 H 3.242449 4.990828 1.872160 8.084272 4.356846 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859381 8.892610 3.348997 7.722076 8.169203 37 H 6.822577 9.040803 4.065991 5.637480 8.038264 38 H 7.993628 10.234032 5.828127 3.490047 9.040036 39 H 6.579157 8.605068 4.881074 3.490968 7.419627 40 H 5.108972 7.160989 2.511431 5.648299 6.179028 41 H 4.072606 4.328645 4.902459 10.587071 4.387706 42 H 6.988543 5.960145 8.262369 14.807788 6.902706 43 H 6.628556 5.918229 7.425753 14.614153 6.840091 44 H 3.262609 3.967644 4.052720 10.891570 4.125042 45 H 2.527143 4.201040 2.745387 9.134484 3.762453 46 H 5.590974 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472901 10.541606 7.684864 48 H 6.029049 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811076 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850711 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463734 21 C 8.294831 6.323214 6.462134 6.129663 6.763791 22 C 9.166006 7.399224 7.522831 7.323896 7.872012 23 C 9.168653 7.597674 7.555120 7.514636 7.902948 24 C 8.297189 6.772477 6.532922 6.569592 6.831157 25 C 7.330993 5.582348 5.284280 5.209799 5.523555 26 C 3.187108 2.502818 1.520209 2.534755 3.001415 27 C 3.557223 3.558727 2.529371 3.631774 3.688151 28 C 4.185270 4.691547 3.804255 4.784204 4.697730 29 C 4.494297 5.048774 4.347008 5.135729 5.138230 30 C 4.200957 4.366715 3.844401 4.425721 4.666321 31 C 3.552298 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157564 6.595698 7.552470 33 H 1.080664 2.847655 3.526304 4.801457 5.821272 34 H 4.363968 2.663330 1.921356 2.472350 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534411 6.468458 6.753675 6.299218 7.052526 38 H 9.997456 8.253897 8.482753 8.257866 8.857808 39 H 8.553816 7.242109 6.880425 7.045114 7.164637 40 H 6.797467 5.117067 4.578746 4.582206 4.736055 41 H 3.863155 3.802518 2.722929 3.875169 3.838197 42 H 5.318315 6.093917 5.431328 6.189493 6.109574 43 H 4.864503 5.049448 4.694522 5.099555 5.379721 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768985 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202176 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875302 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864771 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830118 6.574569 11.406489 7.713096 32 H 6.758228 7.926044 7.030345 8.799378 7.104484 33 H 5.676928 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108616 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603978 13.824588 10.567637 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063457 45 H 2.558979 3.872416 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949288 7.849510 6.649634 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627659 9.395689 8.354501 29 C 10.780247 11.773020 11.622376 10.444195 9.319617 30 C 10.267455 11.363584 11.376929 10.291425 9.073734 31 C 8.911876 10.034649 10.110801 9.076651 7.824026 32 H 7.864036 8.295930 8.019448 7.269371 6.781774 33 H 9.012490 9.970224 10.029840 9.139206 8.090619 34 H 5.029981 5.920665 5.768061 4.661266 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305828 6.341272 42 H 11.858817 12.839132 12.658988 11.460998 10.359973 43 H 11.003263 12.152271 12.248428 11.207981 9.956722 44 H 7.009028 8.164339 8.484996 7.726754 6.498031 45 H 5.334270 6.431824 6.740005 6.042426 4.861758 46 H 6.414794 7.393732 7.255764 6.089314 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798314 48 H 7.818126 8.910501 8.888985 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973832 7.048264 33 H 3.029089 3.507963 3.875450 3.858532 3.417120 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199507 37 H 8.272377 9.073473 10.446849 11.099631 10.461882 38 H 9.975329 10.539748 11.925042 12.764321 12.310588 39 H 8.075400 8.097076 9.379269 10.520262 10.510318 40 H 5.840394 6.067570 7.410622 8.422300 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679657 6.002528 5.433624 48 H 2.665101 3.207614 3.966971 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966277 4.162825 0.000000 34 H 4.428309 4.984732 4.935568 0.000000 35 H 2.822147 7.099983 4.714188 3.478508 0.000000 36 H 7.829288 8.731072 8.488425 5.171716 5.219332 37 H 9.082422 8.324460 9.186723 5.558869 6.815403 38 H 10.966867 9.044794 10.806482 6.942928 8.936759 39 H 9.374395 7.322488 9.420368 4.961581 8.060692 40 H 7.073839 6.434591 7.515169 2.703145 5.604243 41 H 3.371245 5.057960 4.092987 3.176181 4.531401 42 H 3.392061 7.731034 4.620593 6.934213 6.071463 43 H 2.137768 7.852762 3.940803 6.552824 4.572770 44 H 2.797191 5.163290 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793152 2.552761 3.055527 46 H 4.260151 7.309918 6.158306 2.615795 3.063792 47 H 4.433394 8.529699 6.745951 3.862673 2.517371 48 H 3.079701 7.765087 5.621465 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243506 5.377672 42 H 11.087140 12.184155 13.834913 11.494837 9.443033 43 H 9.714822 11.114482 13.068566 11.478652 9.188322 44 H 5.966161 7.011632 8.965311 8.253359 6.074647 45 H 4.771188 5.428182 7.243888 6.627322 4.575093 46 H 5.814047 6.860938 8.424834 6.308778 3.967851 47 H 5.432718 7.011898 8.900541 7.515431 5.117068 48 H 6.732092 8.111673 9.907495 8.018153 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925786 6.014493 4.911577 4.844840 48 H 3.563059 5.188497 4.586298 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718542300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174482829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1890. 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 3.55D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000226 -0.000002954 -0.000001886 2 9 -0.000000500 -0.000001537 -0.000000857 3 9 0.000002054 0.000002650 0.000001340 4 8 0.000000618 0.000000677 0.000000515 5 7 -0.000001684 0.000000096 0.000000512 6 7 -0.000002550 0.000001967 0.000001754 7 7 -0.000002610 0.000001838 0.000001584 8 7 0.000000488 -0.000000813 -0.000000584 9 7 0.000000122 0.000001968 0.000001221 10 6 -0.000002725 0.000002201 0.000001861 11 6 -0.000002603 0.000001807 0.000001627 12 6 -0.000001350 -0.000000373 -0.000000065 13 6 0.000000000 -0.000000281 -0.000000088 14 6 0.000000795 -0.000001281 -0.000001000 15 6 0.000002278 -0.000001215 -0.000001218 16 6 0.000000409 -0.000001646 -0.000001107 17 6 -0.000000294 -0.000002614 -0.000001498 18 6 -0.000000016 -0.000001422 -0.000000952 19 6 0.000000225 0.000001283 0.000001000 20 6 0.000000011 -0.000000670 -0.000000481 21 6 -0.000000688 -0.000001102 -0.000000525 22 6 -0.000000885 -0.000000295 -0.000000064 23 6 0.000000091 0.000000703 0.000000321 24 6 0.000000830 0.000001091 0.000000421 25 6 0.000000741 0.000000448 0.000000124 26 6 0.000000474 0.000000135 -0.000000042 27 6 0.000001140 0.000001279 0.000000604 28 6 0.000001578 0.000001575 0.000000638 29 6 0.000001104 0.000000875 0.000000390 30 6 0.000000409 -0.000000182 -0.000000213 31 6 0.000000189 -0.000000605 -0.000000427 32 1 -0.000003011 0.000003026 0.000002480 33 1 -0.000002296 0.000000715 0.000000846 34 1 0.000000484 0.000000555 0.000000086 35 1 0.000000393 -0.000001982 -0.000001321 36 1 -0.000000737 -0.000003138 -0.000001904 37 1 -0.000001289 -0.000001926 -0.000000968 38 1 -0.000001229 -0.000000719 -0.000000199 39 1 0.000001403 0.000001924 0.000000978 40 1 0.000001347 0.000000690 0.000000235 41 1 0.000001456 0.000001857 0.000000903 42 1 0.000001375 0.000001158 0.000000475 43 1 0.000000172 -0.000000802 -0.000000543 44 1 -0.000001834 -0.000001009 -0.000000283 45 1 -0.000001690 -0.000000666 -0.000000135 46 1 0.000002708 -0.000000425 -0.000000760 47 1 0.000002732 -0.000001907 -0.000001717 48 1 0.000002593 -0.000000953 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 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 0.000000414 RMS 0.000000069 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -4.00D-11 DEPred=-1.73D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.14285192D-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= 2.46151576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.237388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984126 6.706137 2 9 0 -2.014575 10.796685 2.824241 3 9 0 2.463392 9.476723 0.053988 4 8 0 1.049183 8.394205 4.507034 5 7 0 1.083143 11.159722 5.095717 6 7 0 2.108394 10.875176 5.925225 7 7 0 2.701538 12.489213 4.454505 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815047 4.264656 11.912759 10 6 0 3.051158 11.699281 5.502542 11 6 0 1.454769 12.114417 4.224619 12 6 0 -0.144501 10.404042 5.144505 13 6 0 -0.084156 9.167639 4.204674 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201430 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736831 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089851 6.417443 10.052383 22 6 0 0.857291 5.853074 10.892010 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251971 5.351365 8.964670 25 6 0 1.295254 5.915040 8.134226 26 6 0 0.062669 9.644585 2.768707 27 6 0 1.203442 9.323683 2.033162 28 6 0 1.350277 9.800748 0.738562 29 6 0 0.393802 10.599931 0.128330 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448271 2.144981 32 1 0 4.024239 11.735288 5.973511 33 1 0 0.793907 12.501139 3.462030 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956609 4.125286 36 1 0 -2.739561 7.104299 8.979495 37 1 0 -0.985717 6.851959 10.484576 38 1 0 0.697495 5.832634 11.965092 39 1 0 3.164000 4.935061 8.549195 40 1 0 1.454707 5.937322 7.061546 41 1 0 1.972472 8.706359 2.480769 42 1 0 0.542961 10.955974 -0.885308 43 1 0 -1.530240 11.547968 0.425598 44 1 0 -0.974817 11.057161 4.873903 45 1 0 -0.276676 10.078847 6.177614 46 1 0 -0.498257 6.482903 3.650938 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346448 7.412667 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858401 5.491503 2.827682 0.000000 6 N 5.917559 5.159568 6.045918 3.047690 1.349144 7 N 7.604055 5.269168 5.338198 4.416122 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351246 9 N 9.344872 12.619551 13.023942 8.918965 10.073594 10 C 7.198113 5.800830 5.913711 3.990297 2.080796 11 C 6.559111 3.966589 5.036757 3.752898 1.344753 12 C 4.052500 3.005823 5.794341 2.422951 1.442408 13 C 4.016692 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985708 5.900301 2.441639 3.831593 15 C 3.744790 3.803045 5.648895 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714952 6.302189 9.520447 4.940417 5.874491 18 C 2.541750 6.310325 8.754661 4.026181 5.293004 19 C 8.184145 11.505256 12.134865 7.886122 9.076836 20 C 3.979980 7.583740 9.424507 4.683724 5.987614 21 C 4.700482 8.667662 10.763185 5.996322 6.959430 22 C 6.075092 9.888165 11.540065 6.874742 7.861840 23 C 6.759628 10.151787 11.112561 6.676680 7.915308 24 C 6.290320 9.249854 9.821585 5.529565 7.076155 25 C 4.973021 7.936080 8.907321 4.400378 6.064999 26 C 5.254783 2.375997 3.627857 2.357635 2.958375 27 C 6.423553 3.626454 2.351176 2.647219 3.572779 28 C 7.602477 4.082177 1.346350 4.033660 4.571977 29 C 7.848388 3.620348 2.355913 4.946494 5.046136 30 C 6.926493 2.346925 3.614112 4.796913 4.628854 31 C 5.593852 1.355670 4.073099 3.684500 3.622598 32 H 7.992771 6.875039 6.525191 4.707903 3.122795 33 H 6.729568 3.346567 4.852734 4.245481 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236093 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600179 6.001778 6.792883 37 H 4.426912 8.677566 11.295260 6.500026 7.202556 38 H 6.776694 10.749525 12.580627 7.893539 8.701431 39 H 7.115675 9.692852 9.658473 5.725137 7.416393 40 H 4.911199 7.321481 7.915218 3.567388 5.592496 41 H 6.561699 4.514862 2.593015 2.248479 3.694299 42 H 8.887208 4.508560 2.599714 5.991350 6.008824 43 H 7.368382 2.559783 4.514116 5.766954 5.365679 44 H 4.108977 2.313020 6.127859 3.364892 2.072419 45 H 3.472618 3.844567 6.735675 2.717858 2.046436 46 H 4.221851 4.646651 5.538264 2.603948 5.144011 47 H 3.518538 4.379379 6.626884 3.933199 5.938421 48 H 4.646038 3.475292 4.927536 3.337750 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428064 6.389122 0.000000 9 N 9.080870 11.158351 7.616917 0.000000 10 C 1.321595 1.358164 5.708355 9.846220 0.000000 11 C 2.203408 1.322025 5.621222 11.238201 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268525 4.342276 2.936266 9.932654 4.233659 14 C 4.599199 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156388 10.327394 6.707127 16 C 4.710058 6.397468 1.304278 8.879970 5.967620 17 C 5.995463 8.000919 2.305009 7.760192 7.315933 18 C 5.206118 7.320016 1.376169 6.856138 6.510257 19 C 8.151356 10.288392 6.471242 1.163345 9.003634 20 C 5.573466 7.803251 2.454857 5.389481 6.795772 21 C 6.460426 8.717482 3.724409 4.831534 7.646228 22 C 7.173264 9.427675 4.867731 3.509034 8.248488 23 C 7.104919 9.308345 5.075076 2.592286 8.078851 24 C 6.306451 8.455328 4.238822 3.509326 7.274687 25 C 5.490340 7.664055 2.858257 4.832229 6.592905 26 C 3.957645 4.230538 4.394417 11.253340 4.541662 27 C 4.286516 4.257672 5.157167 11.402660 4.592833 28 C 5.350758 4.781420 6.512091 12.711652 5.403048 29 C 6.051411 5.254599 7.186047 13.809902 6.095265 30 C 5.823490 5.228220 6.663108 13.695454 6.055998 31 C 4.846499 4.735954 5.331370 12.482963 5.329609 32 H 2.100616 2.150657 6.333926 9.546139 1.081664 33 H 3.230938 2.150396 6.103614 12.181205 3.146720 34 H 3.242441 4.990795 1.872158 8.084277 4.356822 35 H 5.084436 6.085375 3.317765 10.924916 6.119031 36 H 6.859355 8.892603 3.348997 7.722078 8.169179 37 H 6.822572 9.040810 4.065995 5.637479 8.038256 38 H 7.993614 10.234020 5.828130 3.490046 9.040013 39 H 6.579095 8.604974 4.881073 3.490969 7.419535 40 H 5.108908 7.160903 2.511429 5.648299 6.178942 41 H 4.072655 4.328643 4.902458 10.587079 4.387739 42 H 6.988595 5.960190 8.262369 14.807795 6.902766 43 H 6.628590 5.918275 7.425753 14.614157 6.840136 44 H 3.262604 3.967651 4.052727 10.891575 4.125043 45 H 2.527132 4.201039 2.745382 9.134490 3.762447 46 H 5.590982 6.852749 2.959204 9.580340 6.575514 47 H 6.617593 7.836829 3.472904 10.541612 7.684862 48 H 6.029066 6.810070 4.157571 11.271066 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741765 2.544941 1.562864 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162609 4.732620 4.781335 3.914692 4.691861 18 C 6.619165 4.331640 4.226599 3.661971 4.345316 19 C 10.280016 8.883221 8.850715 8.889019 9.228095 20 C 7.320519 5.299248 5.225588 4.916120 5.463737 21 C 8.294830 6.323229 6.462145 6.129667 6.763791 22 C 9.165997 7.399237 7.522840 7.323899 7.872013 23 C 9.168621 7.597675 7.555123 7.514638 7.902953 24 C 8.297137 6.772465 6.532917 6.569593 6.831166 25 C 7.330945 5.582335 5.284274 5.209799 5.523563 26 C 3.187114 2.502820 1.520209 2.534754 3.001413 27 C 3.557225 3.558732 2.529371 3.631770 3.688145 28 C 4.185281 4.691552 3.804255 4.784201 4.697722 29 C 4.494319 5.048777 4.347008 5.135726 5.138224 30 C 4.200985 4.366716 3.844401 4.425720 4.666320 31 C 3.552320 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595694 7.552472 33 H 1.080664 2.847657 3.526292 4.801460 5.821268 34 H 4.363941 2.663326 1.921355 2.472348 3.049197 35 H 4.863319 2.745127 2.170149 1.093048 2.158218 36 H 8.080999 5.685929 5.840160 4.953271 5.697672 37 H 8.534431 6.468485 6.753692 6.299224 7.052523 38 H 9.997459 8.253916 8.482767 8.257870 8.857808 39 H 8.553747 7.242088 6.880415 7.045114 7.164649 40 H 6.797402 5.117040 4.578730 4.582205 4.736069 41 H 3.863145 3.802524 2.722930 3.875165 3.838189 42 H 5.318340 6.093921 5.431328 6.189490 6.109568 43 H 4.864536 5.049448 4.694522 5.099555 5.379722 44 H 2.728049 1.090511 2.193499 2.811298 4.225936 45 H 3.309930 1.091117 2.181709 2.753113 4.188102 46 H 5.988103 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202181 6.705162 27 C 4.868797 7.214355 6.516003 10.419266 7.308582 28 C 6.129116 8.515602 7.875304 11.751344 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641748 9.044878 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758206 7.926009 7.030302 8.799302 7.104428 33 H 5.676932 7.564193 7.156227 11.192506 8.008395 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175209 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824594 10.567640 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359466 5.080253 4.953298 9.799774 6.063468 45 H 2.558972 3.872418 3.486080 8.044670 4.415517 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702954 4.532690 4.421025 9.433054 5.596886 48 H 3.435156 5.726854 5.396926 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999724 8.949292 7.849506 6.649629 27 C 8.627093 9.520721 9.268773 8.057575 6.989295 28 C 10.013391 10.905030 10.627665 9.395687 8.354496 29 C 10.780257 11.773031 11.622380 10.444191 9.319612 30 C 10.267465 11.363593 11.376933 10.291421 9.073729 31 C 8.911885 10.034658 10.110803 9.076647 7.824021 32 H 7.863995 8.295880 8.019375 7.269280 6.781691 33 H 9.012499 9.970225 10.029816 9.139161 8.090578 34 H 5.029991 5.920674 5.768064 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524510 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174452 8.951751 8.568087 7.305825 6.341267 42 H 11.858828 12.839143 12.658993 11.460995 10.359968 43 H 11.003272 12.152279 12.248431 11.207977 9.956718 44 H 7.009051 8.164358 8.485002 7.726748 6.498025 45 H 5.334287 6.431840 6.740009 6.042418 4.861746 46 H 6.414794 7.393735 7.255771 6.089326 4.861997 47 H 6.811158 7.960482 8.092412 7.110146 5.798326 48 H 7.818127 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507799 5.412863 6.188474 6.973898 7.048316 33 H 3.029077 3.507935 3.875427 3.858527 3.417132 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272394 9.073490 10.446867 11.099648 10.461898 38 H 9.975343 10.539764 11.925060 12.764336 12.310601 39 H 8.075390 8.097066 9.379260 10.520253 10.510309 40 H 5.840380 6.067555 7.410608 8.422287 8.265234 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465143 5.683978 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491307 5.257801 47 H 4.009231 4.748971 5.679649 6.002522 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364425 0.000000 33 H 2.966288 4.162825 0.000000 34 H 4.428309 4.984709 4.935539 0.000000 35 H 2.822147 7.099984 4.714206 3.478505 0.000000 36 H 7.829290 8.731036 8.488445 5.171717 5.219331 37 H 9.082437 8.324438 9.186754 5.558883 6.815408 38 H 10.966879 9.044755 10.806494 6.942940 8.936762 39 H 9.374386 7.322380 9.420304 4.961572 8.060690 40 H 7.073827 6.434495 7.515110 2.703127 5.604240 41 H 3.371245 5.058004 4.092950 3.176184 4.531397 42 H 3.392061 7.731107 4.620590 6.934214 6.071461 43 H 2.137768 7.852813 3.940827 6.552823 4.572770 44 H 2.797186 5.163289 2.684557 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055515 46 H 4.260151 7.309915 6.158290 2.615799 3.063792 47 H 4.433395 8.529695 6.745953 3.862675 2.517371 48 H 3.079701 7.765101 5.621461 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991809 7.243496 5.377655 42 H 11.087140 12.184172 13.834929 11.494829 9.443021 43 H 9.714824 11.114497 13.068579 11.478643 9.188311 44 H 5.966181 7.011668 8.965337 8.253344 6.074629 45 H 4.771192 5.428211 7.243910 6.627306 4.575069 46 H 5.814043 6.860935 8.424835 6.308793 3.967868 47 H 5.432708 7.011885 8.900534 7.515449 5.117090 48 H 6.732087 8.111672 9.907497 8.018165 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509635 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455232 6.092838 4.758843 4.400455 47 H 4.916990 6.925780 6.014494 4.911585 4.844832 48 H 3.563051 5.188491 4.586298 4.420283 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715168937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171110166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.89D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000213 -0.000003088 -0.000001871 2 9 -0.000000492 -0.000001640 -0.000000991 3 9 0.000002197 0.000002627 0.000001243 4 8 0.000000635 0.000000837 0.000000184 5 7 -0.000002466 0.000001325 0.000001092 6 7 -0.000001869 0.000000874 0.000000863 7 7 -0.000003030 0.000002482 0.000002170 8 7 0.000000366 -0.000000973 -0.000000690 9 7 0.000000080 0.000001964 0.000001191 10 6 -0.000002716 0.000002401 0.000002117 11 6 -0.000002128 0.000000452 0.000000723 12 6 -0.000001504 -0.000000372 0.000000122 13 6 0.000000301 -0.000000019 -0.000000173 14 6 0.000000714 -0.000001312 -0.000000927 15 6 0.000002319 -0.000001039 -0.000001051 16 6 0.000000323 -0.000001612 -0.000001119 17 6 -0.000000449 -0.000002484 -0.000001631 18 6 0.000000055 -0.000001364 -0.000000826 19 6 0.000000123 0.000001411 0.000000851 20 6 0.000000040 -0.000000703 -0.000000368 21 6 -0.000000713 -0.000001019 -0.000000652 22 6 -0.000000492 -0.000000487 -0.000000175 23 6 -0.000000030 0.000000716 0.000000486 24 6 0.000000770 0.000001083 0.000000598 25 6 0.000000756 0.000000363 0.000000119 26 6 0.000000528 0.000000246 0.000000103 27 6 0.000001231 0.000001251 0.000000568 28 6 0.000001326 0.000001609 0.000000892 29 6 0.000001146 0.000000876 0.000000303 30 6 0.000000517 -0.000000239 -0.000000218 31 6 0.000000109 -0.000000445 -0.000000298 32 1 -0.000003001 0.000003082 0.000002490 33 1 -0.000002288 0.000000681 0.000000878 34 1 0.000000634 0.000000326 0.000000323 35 1 0.000000307 -0.000001975 -0.000001335 36 1 -0.000000646 -0.000003166 -0.000001864 37 1 -0.000001304 -0.000001867 -0.000000973 38 1 -0.000001229 -0.000000684 -0.000000225 39 1 0.000001358 0.000001913 0.000000989 40 1 0.000001312 0.000000718 0.000000177 41 1 0.000001456 0.000001841 0.000000926 42 1 0.000001361 0.000001155 0.000000506 43 1 0.000000141 -0.000000806 -0.000000538 44 1 -0.000001835 -0.000001028 -0.000000366 45 1 -0.000001729 -0.000000577 -0.000000032 46 1 0.000002712 -0.000000431 -0.000000772 47 1 0.000002717 -0.000001948 -0.000001733 48 1 0.000002602 -0.000000952 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003166 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 0.000000423 RMS 0.000000072 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.91D-11 DEPred=-2.24D-11 R=-8.54D-01 Trust test=-8.54D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.23523107D-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= 2.46151555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00001 0.00001 0.00850 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00001 -0.00001 -0.01007 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 -0.00001 -0.00001 -3.05382 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00003 0.00003 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54003 D17 1.47928 -0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 -0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00001 -0.00001 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00001 0.00001 0.00670 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.466623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706142 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463416 9.476739 0.054009 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095706 6 7 0 2.108411 10.875180 5.925182 7 7 0 2.701497 12.489255 4.454479 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264634 11.912755 10 6 0 3.051153 11.699308 5.502494 11 6 0 1.454730 12.114441 4.224612 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204680 14 6 0 -1.387672 8.321922 4.372472 15 6 0 -1.376573 7.099660 3.447254 16 6 0 -1.519661 7.874142 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888156 7.035744 7.764559 19 6 0 3.016165 4.736812 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417462 10.052388 22 6 0 0.857300 5.853089 10.892013 23 6 0 2.034604 5.316316 10.349437 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295235 5.915006 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033176 28 6 0 1.350295 9.800758 0.738577 29 6 0 0.393820 10.599937 0.128342 30 6 0 -0.749690 10.926430 0.851604 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735321 5.973441 33 1 0 0.793846 12.501167 3.462045 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104310 8.979503 37 1 0 -0.985694 6.852002 10.484583 38 1 0 0.697515 5.832669 11.965098 39 1 0 3.163968 4.935000 8.549190 40 1 0 1.454677 5.937270 7.061542 41 1 0 1.972486 8.706367 2.480785 42 1 0 0.542983 10.955983 -0.885294 43 1 0 -1.530229 11.547963 0.425601 44 1 0 -0.974825 11.057147 4.873914 45 1 0 -0.276663 10.078843 6.177622 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494576 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858390 5.491480 2.827692 0.000000 6 N 5.917578 5.159556 6.045853 3.047679 1.349144 7 N 7.604053 5.269140 5.338171 4.416149 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351263 9 N 9.344871 12.619551 13.023931 8.918961 10.073619 10 C 7.198127 5.800808 5.913648 3.990306 2.080797 11 C 6.559099 3.966564 5.036750 3.752923 1.344753 12 C 4.052493 3.005828 5.794334 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803039 5.648906 2.946741 5.025110 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874496 18 C 2.541750 6.310323 8.754660 4.026179 5.293017 19 C 8.184145 11.505255 12.134856 7.886119 9.076861 20 C 3.979980 7.583739 9.424504 4.683722 5.987632 21 C 4.700483 8.667654 10.763173 5.996311 6.959430 22 C 6.075093 9.888158 11.540052 6.874732 7.861846 23 C 6.759627 10.151787 11.112554 6.676677 7.915332 24 C 6.290318 9.249859 9.821587 5.529571 7.076196 25 C 4.973019 7.936086 8.907326 4.400386 6.065040 26 C 5.254782 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647216 3.572761 28 C 7.602479 4.082177 1.346351 4.033657 4.571953 29 C 7.848389 3.620348 2.355913 4.946492 5.046111 30 C 6.926492 2.346925 3.614112 4.796912 4.628832 31 C 5.593850 1.355670 4.073099 3.684499 3.622580 32 H 7.992794 6.875017 6.525110 4.707909 3.122795 33 H 6.729541 3.346537 4.852766 4.245515 2.133539 34 H 4.077373 4.769268 5.746956 0.978828 3.236110 35 H 2.858917 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214321 10.600179 6.001775 6.792885 37 H 4.426914 8.677552 11.295242 6.500009 7.202539 38 H 6.776696 10.749515 12.580608 7.893525 8.701427 39 H 7.115673 9.692862 9.658482 5.725150 7.416447 40 H 4.911194 7.321492 7.915234 3.567409 5.592553 41 H 6.561700 4.514862 2.593015 2.248476 3.694286 42 H 8.887210 4.508559 2.599714 5.991348 6.008797 43 H 7.368381 2.559783 4.514116 5.766953 5.365657 44 H 4.108955 2.313027 6.127860 3.364893 2.072417 45 H 3.472621 3.844580 6.735666 2.717856 2.046437 46 H 4.221856 4.646646 5.538275 2.603945 5.144013 47 H 3.518548 4.379373 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216154 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389151 0.000000 9 N 9.080910 11.158415 7.616915 0.000000 10 C 1.321595 1.358164 5.708389 9.846286 0.000000 11 C 2.203407 1.322025 5.621240 11.238241 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690945 15 C 5.704366 6.833220 3.156384 10.327387 6.707125 16 C 4.710075 6.397480 1.304278 8.879968 5.967639 17 C 5.995491 8.000930 2.305009 7.760191 7.315960 18 C 5.206149 7.320042 1.376169 6.856137 6.510293 19 C 8.151396 10.288453 6.471240 1.163345 9.003698 20 C 5.573503 7.803290 2.454856 5.389480 6.795820 21 C 6.460448 8.717500 3.724406 4.831534 7.646258 22 C 7.173290 9.427704 4.867728 3.509034 8.248526 23 C 7.104960 9.308401 5.075074 2.592286 8.078912 24 C 6.306507 8.455407 4.238822 3.509326 7.274767 25 C 5.490396 7.664127 2.858258 4.832229 6.592981 26 C 3.957611 4.230524 4.394417 11.253335 4.541633 27 C 4.286465 4.257658 5.157167 11.402653 4.592790 28 C 5.350700 4.781390 6.512092 12.711644 5.402991 29 C 6.051358 5.254556 7.186047 13.809895 6.095206 30 C 5.823449 5.228176 6.663108 13.695450 6.055949 31 C 4.846469 4.735923 5.331369 12.482960 5.329575 32 H 2.100616 2.150656 6.333966 9.546223 1.081664 33 H 3.230938 2.150395 6.103625 12.181239 3.146720 34 H 3.242449 4.990830 1.872160 8.084272 4.356847 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859383 8.892612 3.348997 7.722077 8.169206 37 H 6.822579 9.040804 4.065991 5.637480 8.038266 38 H 7.993630 10.234035 5.828127 3.490047 9.040039 39 H 6.579161 8.605074 4.881074 3.490968 7.419633 40 H 5.108976 7.160994 2.511431 5.648299 6.179033 41 H 4.072603 4.328644 4.902459 10.587070 4.387703 42 H 6.988539 5.960141 8.262369 14.807787 6.902701 43 H 6.628554 5.918225 7.425753 14.614153 6.840088 44 H 3.262609 3.967644 4.052720 10.891570 4.125042 45 H 2.527144 4.201040 2.745388 9.134484 3.762454 46 H 5.590973 6.852763 2.959199 9.580330 6.575518 47 H 6.617592 7.836833 3.472901 10.541605 7.684864 48 H 6.029048 6.810066 4.157567 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554224 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811076 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162607 4.732613 4.781331 3.914692 4.691864 18 C 6.619177 4.331637 4.226597 3.661970 4.345315 19 C 10.280053 8.883221 8.850711 8.889016 9.228089 20 C 7.320540 5.299246 5.225585 4.916118 5.463734 21 C 8.294832 6.323213 6.462134 6.129663 6.763791 22 C 9.166007 7.399224 7.522830 7.323896 7.872012 23 C 9.168655 7.597674 7.555120 7.514635 7.902947 24 C 8.297192 6.772477 6.532922 6.569592 6.831157 25 C 7.330996 5.582349 5.284281 5.209799 5.523554 26 C 3.187107 2.502818 1.520209 2.534755 3.001415 27 C 3.557223 3.558727 2.529371 3.631774 3.688152 28 C 4.185269 4.691546 3.804254 4.784205 4.697730 29 C 4.494295 5.048773 4.347008 5.135729 5.138230 30 C 4.200955 4.366715 3.844401 4.425721 4.666321 31 C 3.552297 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157563 6.595698 7.552470 33 H 1.080664 2.847654 3.526305 4.801457 5.821273 34 H 4.363970 2.663330 1.921356 2.472350 3.049194 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534411 6.468457 6.753674 6.299218 7.052526 38 H 9.997457 8.253896 8.482753 8.257866 8.857808 39 H 8.553820 7.242111 6.880426 7.045114 7.164636 40 H 6.797471 5.117068 4.578746 4.582206 4.736054 41 H 3.863156 3.802518 2.722929 3.875169 3.838198 42 H 5.318313 6.093917 5.431328 6.189493 6.109575 43 H 4.864501 5.049447 4.694522 5.099555 5.379721 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988113 4.210843 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768985 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202176 6.705159 27 C 4.868799 7.214354 6.516002 10.419259 7.308579 28 C 6.129118 8.515602 7.875302 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809451 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830118 6.574569 11.406489 7.713096 32 H 6.758230 7.926047 7.030348 8.799384 7.104488 33 H 5.676928 7.564177 7.156228 11.192536 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110347 6.236387 9.647087 6.839882 42 H 7.644924 10.048568 9.603978 13.824587 10.567637 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359453 5.080233 4.953284 9.799769 6.063457 45 H 2.558980 3.872416 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649634 27 C 8.627081 9.520708 9.268767 8.057579 6.989301 28 C 10.013379 10.905017 10.627659 9.395689 8.354501 29 C 10.780246 11.773020 11.622376 10.444195 9.319617 30 C 10.267455 11.363583 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110800 9.076651 7.824026 32 H 7.864040 8.295935 8.019453 7.269376 6.781780 33 H 9.012490 9.970225 10.029842 9.139209 8.090622 34 H 5.029981 5.920665 5.768060 4.661266 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568080 7.305828 6.341272 42 H 11.858817 12.839131 12.658988 11.460998 10.359973 43 H 11.003262 12.152270 12.248428 11.207981 9.956722 44 H 7.009027 8.164338 8.484996 7.726754 6.498031 45 H 5.334269 6.431824 6.740005 6.042427 4.861759 46 H 6.414794 7.393732 7.255763 6.089313 4.861986 47 H 6.811164 7.960485 8.092407 7.110133 5.798313 48 H 7.818126 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507765 5.412810 6.188404 6.973827 7.048260 33 H 3.029090 3.507965 3.875451 3.858532 3.417119 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761831 4.048047 5.009090 5.062272 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075400 8.097076 9.379269 10.520262 10.510318 40 H 5.840395 6.067571 7.410622 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433624 48 H 2.665101 3.207615 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364387 0.000000 33 H 2.966277 4.162824 0.000000 34 H 4.428310 4.984733 4.935570 0.000000 35 H 2.822148 7.099983 4.714187 3.478508 0.000000 36 H 7.829288 8.731076 8.488424 5.171716 5.219332 37 H 9.082421 8.324463 9.186722 5.558868 6.815403 38 H 10.966866 9.044798 10.806482 6.942927 8.936759 39 H 9.374395 7.322494 9.420372 4.961581 8.060692 40 H 7.073840 6.434596 7.515173 2.703146 5.604242 41 H 3.371245 5.057956 4.092990 3.176181 4.531401 42 H 3.392061 7.731028 4.620594 6.934213 6.071464 43 H 2.137768 7.852758 3.940801 6.552824 4.572770 44 H 2.797191 5.163291 2.684541 3.641789 2.565126 45 H 4.096349 4.613394 3.793151 2.552762 3.055527 46 H 4.260151 7.309918 6.158307 2.615795 3.063792 47 H 4.433394 8.529699 6.745951 3.862674 2.517371 48 H 3.079700 7.765086 5.621465 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243506 5.377673 42 H 11.087141 12.184155 13.834913 11.494838 9.443033 43 H 9.714822 11.114481 13.068566 11.478652 9.188322 44 H 5.966160 7.011631 8.965310 8.253360 6.074647 45 H 4.771189 5.428181 7.243887 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432718 7.011898 8.900541 7.515430 5.117067 48 H 6.732093 8.111673 9.907495 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092838 4.758836 4.400457 47 H 4.916999 6.925787 6.014493 4.911577 4.844840 48 H 3.563060 5.188498 4.586298 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718523414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174463896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 4.00D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2770 368. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000002955 -0.000001878 2 9 -0.000000524 -0.000001530 -0.000000841 3 9 0.000002026 0.000002658 0.000001361 4 8 0.000000615 0.000000666 0.000000548 5 7 -0.000001672 -0.000000008 0.000000527 6 7 -0.000002617 0.000001981 0.000001826 7 7 -0.000002570 0.000001767 0.000001715 8 7 0.000000566 -0.000000816 -0.000000616 9 7 0.000000181 0.000001937 0.000001273 10 6 -0.000002678 0.000002301 0.000001680 11 6 -0.000002582 0.000001899 0.000001598 12 6 -0.000001363 -0.000000356 -0.000000062 13 6 -0.000000018 -0.000000318 -0.000000063 14 6 0.000000810 -0.000001283 -0.000001005 15 6 0.000002274 -0.000001245 -0.000001243 16 6 0.000000356 -0.000001608 -0.000001112 17 6 -0.000000302 -0.000002613 -0.000001502 18 6 -0.000000079 -0.000001420 -0.000000923 19 6 0.000000003 0.000001404 0.000000813 20 6 0.000000018 -0.000000668 -0.000000495 21 6 -0.000000682 -0.000001119 -0.000000446 22 6 -0.000000822 -0.000000319 -0.000000091 23 6 0.000000202 0.000000645 0.000000378 24 6 0.000000833 0.000001074 0.000000540 25 6 0.000000794 0.000000431 0.000000111 26 6 0.000000476 0.000000125 -0.000000055 27 6 0.000001131 0.000001281 0.000000607 28 6 0.000001625 0.000001572 0.000000596 29 6 0.000001091 0.000000872 0.000000414 30 6 0.000000401 -0.000000179 -0.000000220 31 6 0.000000213 -0.000000609 -0.000000451 32 1 -0.000003032 0.000003002 0.000002488 33 1 -0.000002323 0.000000720 0.000000834 34 1 0.000000460 0.000000587 0.000000052 35 1 0.000000400 -0.000001981 -0.000001318 36 1 -0.000000742 -0.000003133 -0.000001911 37 1 -0.000001292 -0.000001918 -0.000000973 38 1 -0.000001240 -0.000000704 -0.000000220 39 1 0.000001376 0.000001931 0.000000964 40 1 0.000001339 0.000000684 0.000000227 41 1 0.000001457 0.000001857 0.000000905 42 1 0.000001379 0.000001159 0.000000471 43 1 0.000000176 -0.000000803 -0.000000543 44 1 -0.000001825 -0.000001010 -0.000000270 45 1 -0.000001685 -0.000000683 -0.000000141 46 1 0.000002707 -0.000000423 -0.000000758 47 1 0.000002736 -0.000001899 -0.000001714 48 1 0.000002592 -0.000000952 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000074 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 2.00D-11 DEPred=-2.47D-11 R=-8.11D-01 Trust test=-8.11D-01 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.21202097D-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= 2.46151578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.082252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476727 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095716 6 7 0 2.108396 10.875177 5.925219 7 7 0 2.701531 12.489220 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912759 10 6 0 3.051157 11.699285 5.502534 11 6 0 1.454762 12.114423 4.224620 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204674 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736827 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417448 10.052384 22 6 0 0.857294 5.853079 10.892011 23 6 0 2.034609 5.316327 10.349438 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915032 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033164 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024240 11.735292 5.973500 33 1 0 0.793896 12.501146 3.462035 34 1 0 0.850297 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104302 8.979496 37 1 0 -0.985711 6.851970 10.484577 38 1 0 0.697500 5.832643 11.965093 39 1 0 3.163993 4.935047 8.549194 40 1 0 1.454700 5.937310 7.061545 41 1 0 1.972475 8.706361 2.480771 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530239 11.547967 0.425599 44 1 0 -0.974819 11.057158 4.873905 45 1 0 -0.276674 10.078846 6.177615 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412666 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491500 2.827684 0.000000 6 N 5.917560 5.159566 6.045908 3.047688 1.349144 7 N 7.604053 5.269163 5.338194 4.416126 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344872 12.619551 13.023941 8.918965 10.073598 10 C 7.198113 5.800826 5.913701 3.990298 2.080796 11 C 6.559108 3.966585 5.036758 3.752903 1.344753 12 C 4.052498 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831594 15 C 3.744791 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310325 8.754661 4.026180 5.293005 19 C 8.184145 11.505256 12.134865 7.886122 9.076840 20 C 3.979980 7.583739 9.424507 4.683724 5.987617 21 C 4.700482 8.667660 10.763183 5.996320 6.959428 22 C 6.075092 9.888163 11.540063 6.874740 7.861840 23 C 6.759628 10.151787 11.112561 6.676680 7.915312 24 C 6.290320 9.249856 9.821587 5.529567 7.076163 25 C 4.973020 7.936082 8.907324 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572777 28 C 7.602477 4.082177 1.346350 4.033660 4.571973 29 C 7.848388 3.620348 2.355913 4.946494 5.046132 30 C 6.926492 2.346925 3.614112 4.796913 4.628851 31 C 5.593851 1.355670 4.073099 3.684500 3.622595 32 H 7.992773 6.875035 6.525177 4.707903 3.122795 33 H 6.729562 3.346563 4.852742 4.245488 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236096 35 H 2.858916 2.265077 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792881 37 H 4.426912 8.677562 11.295257 6.500022 7.202550 38 H 6.776694 10.749523 12.580624 7.893536 8.701428 39 H 7.115675 9.692855 9.658477 5.725141 7.416405 40 H 4.911198 7.321484 7.915223 3.567393 5.592508 41 H 6.561699 4.514862 2.593015 2.248479 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008820 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108972 2.313021 6.127859 3.364892 2.072418 45 H 3.472617 3.844569 6.735674 2.717858 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379378 6.626887 3.933199 5.938421 48 H 4.646039 3.475292 4.927539 3.337750 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428068 6.389126 0.000000 9 N 9.080877 11.158362 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846231 0.000000 11 C 2.203408 1.322025 5.621225 11.238208 2.086595 12 C 2.430438 3.594993 3.343563 9.958883 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599199 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833216 3.156387 10.327393 6.707126 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995466 8.000919 2.305009 7.760191 7.315936 18 C 5.206122 7.320019 1.376169 6.856138 6.510262 19 C 8.151363 10.288402 6.471241 1.163345 9.003644 20 C 5.573471 7.803257 2.454857 5.389481 6.795779 21 C 6.460427 8.717483 3.724408 4.831534 7.646231 22 C 7.173266 9.427678 4.867730 3.509034 8.248492 23 C 7.104926 9.308354 5.075075 2.592286 8.078861 24 C 6.306462 8.455343 4.238822 3.509326 7.274701 25 C 5.490351 7.664068 2.858258 4.832229 6.592919 26 C 3.957640 4.230536 4.394417 11.253340 4.541658 27 C 4.286509 4.257670 5.157167 11.402660 4.592826 28 C 5.350750 4.781416 6.512092 12.711652 5.403039 29 C 6.051403 5.254593 7.186047 13.809901 6.095256 30 C 5.823484 5.228213 6.663108 13.695454 6.055990 31 C 4.846495 4.735950 5.331370 12.482963 5.329604 32 H 2.100616 2.150656 6.333931 9.546152 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990801 1.872158 8.084276 4.356826 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859357 8.892603 3.348997 7.722078 8.169182 37 H 6.822569 9.040805 4.065994 5.637479 8.038254 38 H 7.993614 10.234019 5.828129 3.490046 9.040014 39 H 6.579109 8.604994 4.881074 3.490969 7.419554 40 H 5.108923 7.160921 2.511430 5.648299 6.178960 41 H 4.072648 4.328644 4.902459 10.587079 4.387733 42 H 6.988587 5.960183 8.262369 14.807794 6.902755 43 H 6.628584 5.918267 7.425753 14.614157 6.840128 44 H 3.262605 3.967650 4.052726 10.891575 4.125043 45 H 2.527134 4.201039 2.745382 9.134489 3.762448 46 H 5.590980 6.852751 2.959203 9.580337 6.575514 47 H 6.617593 7.836830 3.472904 10.541611 7.684862 48 H 6.029064 6.810069 4.157570 11.271064 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324486 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811076 3.913771 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661971 4.345316 19 C 10.280022 8.883221 8.850714 8.889018 9.228094 20 C 7.320522 5.299247 5.225588 4.916120 5.463736 21 C 8.294829 6.323225 6.462143 6.129666 6.763791 22 C 9.165997 7.399234 7.522838 7.323899 7.872013 23 C 9.168627 7.597675 7.555122 7.514638 7.902952 24 C 8.297148 6.772468 6.532919 6.569593 6.831164 25 C 7.330955 5.582338 5.284276 5.209800 5.523561 26 C 3.187115 2.502820 1.520209 2.534754 3.001413 27 C 3.557226 3.558732 2.529371 3.631771 3.688146 28 C 4.185281 4.691551 3.804255 4.784202 4.697724 29 C 4.494317 5.048776 4.347008 5.135726 5.138226 30 C 4.200982 4.366716 3.844401 4.425720 4.666320 31 C 3.552318 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157567 6.595694 7.552471 33 H 1.080664 2.847656 3.526296 4.801461 5.821271 34 H 4.363947 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685926 5.840159 4.953271 5.697673 37 H 8.534424 6.468478 6.753688 6.299222 7.052524 38 H 9.997456 8.253912 8.482764 8.257869 8.857808 39 H 8.553763 7.242094 6.880418 7.045114 7.164646 40 H 6.797417 5.117047 4.578735 4.582205 4.736065 41 H 3.863149 3.802523 2.722930 3.875166 3.838191 42 H 5.318337 6.093920 5.431328 6.189490 6.109570 43 H 4.864531 5.049447 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988106 4.210845 2.772348 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148572 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419266 7.308582 28 C 6.129116 8.515602 7.875304 11.751344 8.693170 29 C 6.577127 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201851 7.933825 12.641748 9.044878 31 C 4.513986 6.830119 6.574571 11.406492 7.713098 32 H 6.758209 7.926014 7.030308 8.799315 7.104436 33 H 5.676932 7.564190 7.156227 11.192511 8.008397 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647095 6.839885 42 H 7.644923 10.048568 9.603979 13.824593 10.567640 43 H 6.510054 8.765634 8.639023 13.542160 9.826066 44 H 3.359463 5.080249 4.953295 9.799773 6.063466 45 H 2.558973 3.872416 3.486079 8.044670 4.415516 46 H 2.756285 4.797810 4.168874 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726855 5.396926 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949292 7.849507 6.649631 27 C 8.627091 9.520719 9.268773 8.057577 6.989297 28 C 10.013389 10.905028 10.627665 9.395688 8.354498 29 C 10.780255 11.773029 11.622380 10.444193 9.319614 30 C 10.267462 11.363591 11.376932 10.291423 9.073731 31 C 8.911883 10.034656 10.110803 9.076649 7.824023 32 H 7.863999 8.295887 8.019387 7.269297 6.781706 33 H 9.012496 9.970224 10.029821 9.139171 8.090588 34 H 5.029989 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951749 8.568087 7.305827 6.341269 42 H 11.858826 12.839141 12.658993 11.460997 10.359970 43 H 11.003270 12.152277 12.248431 11.207979 9.956719 44 H 7.009046 8.164354 8.485002 7.726750 6.498027 45 H 5.334283 6.431836 6.740009 6.042421 4.861750 46 H 6.414794 7.393735 7.255769 6.089323 4.861995 47 H 6.811160 7.960483 8.092411 7.110143 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412854 6.188463 6.973886 7.048307 33 H 3.029081 3.507943 3.875434 3.858530 3.417132 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272390 9.073486 10.446863 11.099644 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075393 8.097070 9.379263 10.520256 10.510312 40 H 5.840384 6.067560 7.410612 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966289 4.162825 0.000000 34 H 4.428309 4.984712 4.935545 0.000000 35 H 2.822147 7.099984 4.714204 3.478505 0.000000 36 H 7.829289 8.731040 8.488440 5.171716 5.219331 37 H 9.082433 8.324438 9.186746 5.558880 6.815407 38 H 10.966876 9.044758 10.806490 6.942937 8.936761 39 H 9.374389 7.322402 9.420319 4.961575 8.060691 40 H 7.073831 6.434515 7.515124 2.703132 5.604241 41 H 3.371245 5.057996 4.092959 3.176184 4.531398 42 H 3.392061 7.731094 4.620593 6.934214 6.071461 43 H 2.137768 7.852804 3.940824 6.552823 4.572770 44 H 2.797186 5.163290 2.684554 3.641789 2.565134 45 H 4.096345 4.613387 3.793156 2.552761 3.055517 46 H 4.260151 7.309915 6.158295 2.615798 3.063792 47 H 4.433395 8.529695 6.745954 3.862674 2.517371 48 H 3.079701 7.765098 5.621464 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991806 7.243500 5.377660 42 H 11.087140 12.184168 13.834926 11.494832 9.443025 43 H 9.714823 11.114493 13.068576 11.478647 9.188315 44 H 5.966177 7.011660 8.965331 8.253348 6.074634 45 H 4.771190 5.428203 7.243905 6.627311 4.575075 46 H 5.814044 6.860936 8.424834 6.308789 3.967864 47 H 5.432711 7.011889 8.900536 7.515445 5.117085 48 H 6.732089 8.111673 9.907497 8.018162 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509635 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523857 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715393630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171334795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000014 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2024 954. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3619 723. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000246 -0.000003069 -0.000001902 2 9 -0.000000496 -0.000001635 -0.000000990 3 9 0.000002185 0.000002627 0.000001250 4 8 0.000000632 0.000000833 0.000000220 5 7 -0.000002344 0.000001379 0.000001142 6 7 -0.000001941 0.000000882 0.000000821 7 7 -0.000003079 0.000002591 0.000002122 8 7 0.000000316 -0.000000966 -0.000000680 9 7 0.000000076 0.000001968 0.000001188 10 6 -0.000002745 0.000002285 0.000002182 11 6 -0.000002180 0.000000363 0.000000658 12 6 -0.000001480 -0.000000321 0.000000139 13 6 0.000000255 -0.000000024 -0.000000184 14 6 0.000000716 -0.000001294 -0.000000922 15 6 0.000002316 -0.000001061 -0.000001070 16 6 0.000000392 -0.000001630 -0.000001076 17 6 -0.000000408 -0.000002503 -0.000001607 18 6 0.000000111 -0.000001361 -0.000000873 19 6 0.000000186 0.000001368 0.000000913 20 6 0.000000032 -0.000000699 -0.000000410 21 6 -0.000000705 -0.000001031 -0.000000639 22 6 -0.000000565 -0.000000449 -0.000000158 23 6 -0.000000024 0.000000719 0.000000458 24 6 0.000000760 0.000001095 0.000000545 25 6 0.000000734 0.000000382 0.000000122 26 6 0.000000545 0.000000237 0.000000100 27 6 0.000001197 0.000001254 0.000000596 28 6 0.000001353 0.000001607 0.000000860 29 6 0.000001149 0.000000871 0.000000305 30 6 0.000000492 -0.000000232 -0.000000209 31 6 0.000000136 -0.000000459 -0.000000296 32 1 -0.000002962 0.000003091 0.000002509 33 1 -0.000002261 0.000000675 0.000000893 34 1 0.000000629 0.000000347 0.000000295 35 1 0.000000316 -0.000001980 -0.000001333 36 1 -0.000000675 -0.000003165 -0.000001852 37 1 -0.000001307 -0.000001875 -0.000000970 38 1 -0.000001231 -0.000000689 -0.000000218 39 1 0.000001370 0.000001912 0.000000984 40 1 0.000001317 0.000000716 0.000000192 41 1 0.000001458 0.000001841 0.000000922 42 1 0.000001362 0.000001155 0.000000502 43 1 0.000000143 -0.000000804 -0.000000542 44 1 -0.000001831 -0.000001033 -0.000000349 45 1 -0.000001727 -0.000000593 -0.000000051 46 1 0.000002709 -0.000000428 -0.000000771 47 1 0.000002719 -0.000001944 -0.000001731 48 1 0.000002601 -0.000000954 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 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 0.000000453 RMS 0.000000071 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= -4.09D-12 DEPred=-2.08D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.22193171D-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= 2.46151559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.036543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824239 3 9 0 2.463414 9.476738 0.054008 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095707 6 7 0 2.108410 10.875179 5.925184 7 7 0 2.701498 12.489253 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912756 10 6 0 3.051153 11.699307 5.502496 11 6 0 1.454732 12.114440 4.224613 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321922 4.372472 15 6 0 -1.376573 7.099660 3.447254 16 6 0 -1.519660 7.874143 5.799960 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417462 10.052388 22 6 0 0.857300 5.853089 10.892013 23 6 0 2.034604 5.316316 10.349437 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800757 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735320 5.973445 33 1 0 0.793849 12.501165 3.462044 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104310 8.979502 37 1 0 -0.985695 6.852001 10.484582 38 1 0 0.697514 5.832668 11.965098 39 1 0 3.163969 4.935002 8.549190 40 1 0 1.454679 5.937272 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547963 0.425601 44 1 0 -0.974824 11.057148 4.873914 45 1 0 -0.276663 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494576 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858390 5.491481 2.827692 0.000000 6 N 5.917577 5.159556 6.045856 3.047680 1.349144 7 N 7.604052 5.269141 5.338174 4.416148 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619551 13.023932 8.918962 10.073618 10 C 7.198126 5.800810 5.913652 3.990306 2.080797 11 C 6.559100 3.966565 5.036750 3.752922 1.344753 12 C 4.052493 3.005828 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474860 14 C 2.853971 2.985705 5.900305 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025110 16 C 1.735309 4.200125 7.172807 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754660 4.026179 5.293016 19 C 8.184145 11.505255 12.134857 7.886119 9.076860 20 C 3.979980 7.583739 9.424504 4.683722 5.987631 21 C 4.700483 8.667655 10.763173 5.996312 6.959430 22 C 6.075093 9.888159 11.540052 6.874732 7.861845 23 C 6.759627 10.151787 11.112554 6.676678 7.915331 24 C 6.290318 9.249859 9.821587 5.529571 7.076194 25 C 4.973019 7.936086 8.907326 4.400386 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848389 3.620348 2.355913 4.946492 5.046112 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992792 6.875018 6.525115 4.707909 3.122795 33 H 6.729542 3.346538 4.852764 4.245513 2.133539 34 H 4.077373 4.769268 5.746956 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214321 10.600179 6.001775 6.792885 37 H 4.426913 8.677552 11.295242 6.500010 7.202539 38 H 6.776696 10.749515 12.580609 7.893525 8.701426 39 H 7.115673 9.692862 9.658482 5.725150 7.416445 40 H 4.911195 7.321492 7.915233 3.567408 5.592551 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887209 4.508559 2.599714 5.991348 6.008799 43 H 7.368381 2.559783 4.514116 5.766953 5.365658 44 H 4.108956 2.313027 6.127861 3.364893 2.072417 45 H 3.472621 3.844579 6.735666 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144013 47 H 3.518548 4.379373 6.626895 3.933198 5.938422 48 H 4.646043 3.475286 4.927547 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080908 11.158413 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846283 0.000000 11 C 2.203407 1.322025 5.621239 11.238239 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690945 15 C 5.704366 6.833220 3.156384 10.327387 6.707126 16 C 4.710074 6.397479 1.304278 8.879968 5.967638 17 C 5.995489 8.000929 2.305009 7.760191 7.315958 18 C 5.206147 7.320040 1.376169 6.856137 6.510291 19 C 8.151395 10.288451 6.471240 1.163345 9.003695 20 C 5.573501 7.803288 2.454856 5.389480 6.795817 21 C 6.460446 8.717499 3.724406 4.831534 7.646257 22 C 7.173288 9.427702 4.867729 3.509034 8.248524 23 C 7.104958 9.308398 5.075074 2.592286 8.078909 24 C 6.306504 8.455404 4.238822 3.509326 7.274764 25 C 5.490393 7.664124 2.858258 4.832229 6.592978 26 C 3.957613 4.230525 4.394417 11.253336 4.541635 27 C 4.286467 4.257659 5.157167 11.402653 4.592793 28 C 5.350703 4.781392 6.512092 12.711644 5.402994 29 C 6.051361 5.254559 7.186047 13.809895 6.095210 30 C 5.823451 5.228178 6.663108 13.695450 6.055952 31 C 4.846471 4.735925 5.331369 12.482960 5.329577 32 H 2.100616 2.150656 6.333964 9.546219 1.081664 33 H 3.230938 2.150396 6.103625 12.181237 3.146720 34 H 3.242449 4.990829 1.872160 8.084272 4.356846 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859382 8.892611 3.348997 7.722077 8.169204 37 H 6.822578 9.040804 4.065991 5.637480 8.038265 38 H 7.993629 10.234033 5.828127 3.490047 9.040038 39 H 6.579158 8.605070 4.881074 3.490968 7.419629 40 H 5.108973 7.160991 2.511431 5.648299 6.179029 41 H 4.072605 4.328645 4.902459 10.587071 4.387705 42 H 6.988542 5.960144 8.262369 14.807788 6.902705 43 H 6.628556 5.918228 7.425753 14.614154 6.840090 44 H 3.262609 3.967644 4.052720 10.891570 4.125042 45 H 2.527143 4.201040 2.745387 9.134484 3.762453 46 H 5.590973 6.852763 2.959199 9.580330 6.575518 47 H 6.617592 7.836833 3.472901 10.541606 7.684865 48 H 6.029049 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811075 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280052 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463734 21 C 8.294831 6.323213 6.462134 6.129663 6.763791 22 C 9.166006 7.399224 7.522831 7.323896 7.872012 23 C 9.168654 7.597674 7.555120 7.514636 7.902948 24 C 8.297190 6.772477 6.532922 6.569592 6.831157 25 C 7.330993 5.582348 5.284280 5.209799 5.523554 26 C 3.187107 2.502818 1.520209 2.534755 3.001415 27 C 3.557223 3.558727 2.529371 3.631774 3.688152 28 C 4.185270 4.691546 3.804255 4.784204 4.697730 29 C 4.494296 5.048774 4.347008 5.135729 5.138230 30 C 4.200957 4.366715 3.844401 4.425721 4.666321 31 C 3.552298 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157564 6.595698 7.552471 33 H 1.080664 2.847655 3.526304 4.801457 5.821272 34 H 4.363968 2.663330 1.921356 2.472350 3.049194 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534411 6.468457 6.753675 6.299218 7.052526 38 H 9.997457 8.253897 8.482753 8.257866 8.857808 39 H 8.553817 7.242110 6.880425 7.045114 7.164637 40 H 6.797469 5.117067 4.578746 4.582206 4.736055 41 H 3.863155 3.802518 2.722929 3.875169 3.838198 42 H 5.318314 6.093917 5.431328 6.189493 6.109574 43 H 4.864502 5.049448 4.694522 5.099555 5.379721 44 H 2.728040 1.090511 2.193497 2.811289 4.225929 45 H 3.309929 1.091117 2.181711 2.753121 4.188107 46 H 5.988113 4.210844 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172297 1.092948 48 H 5.768985 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875302 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864771 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574569 11.406489 7.713096 32 H 6.758229 7.926045 7.030346 8.799381 7.104485 33 H 5.676928 7.564178 7.156228 11.192535 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889233 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603978 13.824588 10.567637 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359453 5.080233 4.953284 9.799769 6.063457 45 H 2.558979 3.872416 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949288 7.849510 6.649634 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627659 9.395689 8.354501 29 C 10.780247 11.773020 11.622376 10.444195 9.319617 30 C 10.267455 11.363584 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076651 7.824026 32 H 7.864037 8.295932 8.019450 7.269373 6.781776 33 H 9.012490 9.970225 10.029841 9.139207 8.090620 34 H 5.029981 5.920665 5.768061 4.661266 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305828 6.341272 42 H 11.858817 12.839132 12.658988 11.460998 10.359973 43 H 11.003263 12.152270 12.248428 11.207981 9.956722 44 H 7.009028 8.164339 8.484996 7.726754 6.498031 45 H 5.334269 6.431824 6.740005 6.042427 4.861758 46 H 6.414793 7.393732 7.255763 6.089313 4.861986 47 H 6.811164 7.960485 8.092407 7.110134 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412814 6.188408 6.973831 7.048263 33 H 3.029089 3.507963 3.875449 3.858532 3.417119 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073472 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764321 12.310588 39 H 8.075400 8.097076 9.379269 10.520262 10.510318 40 H 5.840394 6.067570 7.410622 8.422300 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679657 6.002528 5.433624 48 H 2.665101 3.207614 3.966971 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966277 4.162825 0.000000 34 H 4.428309 4.984733 4.935568 0.000000 35 H 2.822147 7.099983 4.714188 3.478508 0.000000 36 H 7.829288 8.731074 8.488425 5.171716 5.219332 37 H 9.082421 8.324461 9.186723 5.558869 6.815403 38 H 10.966867 9.044795 10.806482 6.942928 8.936759 39 H 9.374395 7.322490 9.420369 4.961581 8.060692 40 H 7.073839 6.434593 7.515170 2.703146 5.604243 41 H 3.371245 5.057959 4.092987 3.176181 4.531401 42 H 3.392061 7.731033 4.620593 6.934213 6.071463 43 H 2.137768 7.852761 3.940802 6.552824 4.572770 44 H 2.797191 5.163290 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055527 46 H 4.260151 7.309918 6.158306 2.615795 3.063792 47 H 4.433394 8.529699 6.745951 3.862673 2.517371 48 H 3.079700 7.765087 5.621465 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243506 5.377672 42 H 11.087140 12.184155 13.834913 11.494838 9.443033 43 H 9.714822 11.114481 13.068566 11.478652 9.188322 44 H 5.966160 7.011632 8.965310 8.253359 6.074647 45 H 4.771188 5.428181 7.243888 6.627322 4.575093 46 H 5.814047 6.860938 8.424834 6.308778 3.967850 47 H 5.432718 7.011898 8.900541 7.515431 5.117068 48 H 6.732092 8.111673 9.907495 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758836 4.400456 47 H 4.916998 6.925786 6.014493 4.911577 4.844840 48 H 3.563059 5.188497 4.586298 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718515965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174456470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 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 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3532 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2960 2758. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000199 -0.000002953 -0.000001889 2 9 -0.000000496 -0.000001533 -0.000000854 3 9 0.000002053 0.000002650 0.000001341 4 8 0.000000617 0.000000675 0.000000520 5 7 -0.000001645 0.000000048 0.000000456 6 7 -0.000002567 0.000002019 0.000001811 7 7 -0.000002600 0.000001789 0.000001526 8 7 0.000000502 -0.000000789 -0.000000632 9 7 0.000000210 0.000001917 0.000001297 10 6 -0.000002727 0.000002189 0.000001870 11 6 -0.000002636 0.000001893 0.000001694 12 6 -0.000001345 -0.000000387 -0.000000083 13 6 -0.000000013 -0.000000291 -0.000000086 14 6 0.000000797 -0.000001282 -0.000000990 15 6 0.000002275 -0.000001219 -0.000001219 16 6 0.000000388 -0.000001650 -0.000001114 17 6 -0.000000333 -0.000002605 -0.000001502 18 6 -0.000000042 -0.000001424 -0.000000941 19 6 -0.000000232 0.000001551 0.000000602 20 6 0.000000017 -0.000000666 -0.000000495 21 6 -0.000000666 -0.000001130 -0.000000402 22 6 -0.000000617 -0.000000420 -0.000000159 23 6 0.000000252 0.000000611 0.000000457 24 6 0.000000804 0.000001070 0.000000731 25 6 0.000000851 0.000000397 0.000000124 26 6 0.000000470 0.000000130 -0.000000048 27 6 0.000001139 0.000001280 0.000000603 28 6 0.000001579 0.000001575 0.000000636 29 6 0.000001107 0.000000874 0.000000391 30 6 0.000000409 -0.000000181 -0.000000214 31 6 0.000000187 -0.000000612 -0.000000426 32 1 -0.000003007 0.000003023 0.000002480 33 1 -0.000002292 0.000000716 0.000000851 34 1 0.000000482 0.000000561 0.000000083 35 1 0.000000399 -0.000001984 -0.000001320 36 1 -0.000000740 -0.000003141 -0.000001892 37 1 -0.000001316 -0.000001912 -0.000000975 38 1 -0.000001261 -0.000000698 -0.000000256 39 1 0.000001347 0.000001955 0.000000958 40 1 0.000001334 0.000000698 0.000000209 41 1 0.000001455 0.000001858 0.000000903 42 1 0.000001375 0.000001158 0.000000475 43 1 0.000000172 -0.000000802 -0.000000543 44 1 -0.000001834 -0.000001008 -0.000000282 45 1 -0.000001687 -0.000000665 -0.000000139 46 1 0.000002707 -0.000000425 -0.000000761 47 1 0.000002733 -0.000001907 -0.000001718 48 1 0.000002593 -0.000000954 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 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 0.000000468 RMS 0.000000077 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= 8.64D-12 DEPred=-2.04D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.41255372D-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= 2.46151576D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00849 D9 3.06135 -0.00000 0.00000 -0.00001 -0.00001 3.06135 D10 -0.01007 0.00000 0.00000 0.00002 0.00002 -0.01005 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05382 0.00000 0.00000 0.00001 0.00001 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55482 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00450 D21 3.12921 0.00000 0.00000 0.00001 0.00001 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00670 -0.00000 0.00000 -0.00001 -0.00001 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.645172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984126 6.706137 2 9 0 -2.014575 10.796686 2.824241 3 9 0 2.463391 9.476722 0.053987 4 8 0 1.049182 8.394205 4.507034 5 7 0 1.083143 11.159722 5.095717 6 7 0 2.108393 10.875176 5.925227 7 7 0 2.701539 12.489212 4.454505 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815047 4.264657 11.912759 10 6 0 3.051158 11.699280 5.502543 11 6 0 1.454771 12.114417 4.224619 12 6 0 -0.144501 10.404042 5.144505 13 6 0 -0.084156 9.167639 4.204674 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736832 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089851 6.417442 10.052383 22 6 0 0.857291 5.853074 10.892010 23 6 0 2.034610 5.316331 10.349438 24 6 0 2.251972 5.351367 8.964670 25 6 0 1.295254 5.915041 8.134226 26 6 0 0.062669 9.644585 2.768707 27 6 0 1.203441 9.323683 2.033162 28 6 0 1.350276 9.800748 0.738561 29 6 0 0.393801 10.599931 0.128330 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144981 32 1 0 4.024239 11.735286 5.973513 33 1 0 0.793909 12.501138 3.462030 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104298 8.979495 37 1 0 -0.985717 6.851957 10.484576 38 1 0 0.697495 5.832633 11.965092 39 1 0 3.164001 4.935063 8.549196 40 1 0 1.454708 5.937324 7.061547 41 1 0 1.972472 8.706359 2.480768 42 1 0 0.542961 10.955974 -0.885308 43 1 0 -1.530240 11.547968 0.425598 44 1 0 -0.974817 11.057161 4.873903 45 1 0 -0.276676 10.078847 6.177614 46 1 0 -0.498258 6.482903 3.650938 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346448 7.412668 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795984 0.000000 5 N 5.414149 3.858401 5.491504 2.827681 0.000000 6 N 5.917558 5.159568 6.045920 3.047690 1.349144 7 N 7.604055 5.269169 5.338199 4.416120 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351245 9 N 9.344871 12.619550 13.023942 8.918964 10.073593 10 C 7.198112 5.800830 5.913713 3.990296 2.080796 11 C 6.559112 3.966590 5.036757 3.752897 1.344753 12 C 4.052501 3.005823 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985708 5.900301 2.441639 3.831593 15 C 3.744789 3.803045 5.648895 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714951 6.302190 9.520447 4.940417 5.874491 18 C 2.541750 6.310325 8.754661 4.026181 5.293004 19 C 8.184145 11.505255 12.134865 7.886122 9.076835 20 C 3.979980 7.583740 9.424507 4.683724 5.987614 21 C 4.700482 8.667663 10.763186 5.996322 6.959430 22 C 6.075092 9.888165 11.540066 6.874742 7.861840 23 C 6.759628 10.151787 11.112561 6.676680 7.915307 24 C 6.290320 9.249854 9.821585 5.529565 7.076153 25 C 4.973021 7.936080 8.907321 4.400377 6.064998 26 C 5.254783 2.375997 3.627857 2.357635 2.958375 27 C 6.423553 3.626454 2.351176 2.647219 3.572780 28 C 7.602477 4.082177 1.346350 4.033660 4.571978 29 C 7.848388 3.620348 2.355913 4.946494 5.046137 30 C 6.926493 2.346925 3.614112 4.796913 4.628855 31 C 5.593852 1.355670 4.073099 3.684500 3.622598 32 H 7.992770 6.875039 6.525194 4.707903 3.122795 33 H 6.729568 3.346568 4.852733 4.245480 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236092 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600179 6.001778 6.792882 37 H 4.426912 8.677567 11.295261 6.500027 7.202556 38 H 6.776694 10.749526 12.580628 7.893539 8.701431 39 H 7.115675 9.692852 9.658472 5.725137 7.416391 40 H 4.911199 7.321481 7.915218 3.567387 5.592494 41 H 6.561698 4.514862 2.593015 2.248479 3.694300 42 H 8.887208 4.508560 2.599714 5.991350 6.008825 43 H 7.368382 2.559783 4.514116 5.766954 5.365680 44 H 4.108978 2.313020 6.127858 3.364892 2.072419 45 H 3.472618 3.844567 6.735676 2.717859 2.046436 46 H 4.221851 4.646651 5.538264 2.603948 5.144011 47 H 3.518538 4.379379 6.626884 3.933199 5.938421 48 H 4.646038 3.475292 4.927536 3.337751 5.216161 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428063 6.389121 0.000000 9 N 9.080868 11.158348 7.616916 0.000000 10 C 1.321595 1.358164 5.708353 9.846218 0.000000 11 C 2.203408 1.322025 5.621222 11.238199 2.086596 12 C 2.430437 3.594993 3.343563 9.958882 3.466708 13 C 3.268525 4.342276 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833215 3.156388 10.327394 6.707127 16 C 4.710057 6.397467 1.304278 8.879969 5.967619 17 C 5.995462 8.000919 2.305009 7.760191 7.315932 18 C 5.206117 7.320015 1.376169 6.856137 6.510256 19 C 8.151354 10.288390 6.471241 1.163345 9.003631 20 C 5.573465 7.803250 2.454857 5.389480 6.795770 21 C 6.460425 8.717481 3.724409 4.831533 7.646227 22 C 7.173263 9.427674 4.867731 3.509034 8.248486 23 C 7.104917 9.308343 5.075076 2.592286 8.078849 24 C 6.306449 8.455326 4.238822 3.509326 7.274684 25 C 5.490338 7.664052 2.858257 4.832229 6.592903 26 C 3.957646 4.230538 4.394417 11.253340 4.541663 27 C 4.286518 4.257672 5.157167 11.402660 4.592834 28 C 5.350760 4.781421 6.512091 12.711652 5.403050 29 C 6.051413 5.254601 7.186047 13.809901 6.095267 30 C 5.823491 5.228221 6.663108 13.695454 6.056000 31 C 4.846500 4.735955 5.331370 12.482963 5.329610 32 H 2.100616 2.150657 6.333924 9.546135 1.081664 33 H 3.230938 2.150396 6.103614 12.181203 3.146720 34 H 3.242440 4.990794 1.872158 8.084276 4.356821 35 H 5.084436 6.085375 3.317765 10.924915 6.119031 36 H 6.859354 8.892603 3.348997 7.722078 8.169178 37 H 6.822571 9.040810 4.065995 5.637479 8.038255 38 H 7.993613 10.234019 5.828130 3.490046 9.040012 39 H 6.579093 8.604971 4.881073 3.490969 7.419532 40 H 5.108906 7.160900 2.511429 5.648298 6.178939 41 H 4.072657 4.328643 4.902458 10.587079 4.387740 42 H 6.988597 5.960192 8.262369 14.807795 6.902768 43 H 6.628591 5.918276 7.425753 14.614157 6.840138 44 H 3.262604 3.967651 4.052728 10.891575 4.125043 45 H 2.527132 4.201039 2.745381 9.134489 3.762447 46 H 5.590982 6.852748 2.959204 9.580339 6.575514 47 H 6.617593 7.836829 3.472904 10.541612 7.684862 48 H 6.029067 6.810070 4.157571 11.271065 6.880232 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741765 2.544941 1.562864 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162609 4.732620 4.781335 3.914692 4.691861 18 C 6.619165 4.331640 4.226600 3.661971 4.345316 19 C 10.280014 8.883220 8.850714 8.889018 9.228095 20 C 7.320518 5.299248 5.225588 4.916120 5.463737 21 C 8.294830 6.323230 6.462146 6.129667 6.763791 22 C 9.165996 7.399237 7.522841 7.323899 7.872013 23 C 9.168620 7.597675 7.555123 7.514638 7.902953 24 C 8.297136 6.772464 6.532917 6.569593 6.831167 25 C 7.330943 5.582334 5.284274 5.209799 5.523564 26 C 3.187114 2.502820 1.520209 2.534754 3.001413 27 C 3.557225 3.558733 2.529371 3.631770 3.688144 28 C 4.185282 4.691552 3.804255 4.784201 4.697722 29 C 4.494320 5.048777 4.347008 5.135726 5.138224 30 C 4.200986 4.366716 3.844401 4.425720 4.666320 31 C 3.552321 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595694 7.552472 33 H 1.080664 2.847657 3.526292 4.801460 5.821268 34 H 4.363940 2.663326 1.921354 2.472348 3.049197 35 H 4.863319 2.745127 2.170149 1.093048 2.158218 36 H 8.080999 5.685929 5.840160 4.953271 5.697672 37 H 8.534431 6.468486 6.753693 6.299224 7.052523 38 H 9.997459 8.253917 8.482767 8.257870 8.857808 39 H 8.553745 7.242088 6.880414 7.045114 7.164649 40 H 6.797399 5.117039 4.578730 4.582205 4.736069 41 H 3.863145 3.802524 2.722930 3.875165 3.838189 42 H 5.318341 6.093921 5.431328 6.189490 6.109568 43 H 4.864537 5.049448 4.694522 5.099555 5.379722 44 H 2.728049 1.090511 2.193499 2.811298 4.225936 45 H 3.309930 1.091117 2.181709 2.753113 4.188102 46 H 5.988103 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705162 27 C 4.868797 7.214355 6.516003 10.419266 7.308582 28 C 6.129116 8.515602 7.875304 11.751344 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574572 11.406492 7.713098 32 H 6.758205 7.926008 7.030300 8.799299 7.104425 33 H 5.676932 7.564194 7.156227 11.192504 8.008395 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681372 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567640 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359466 5.080254 4.953298 9.799774 6.063468 45 H 2.558972 3.872418 3.486080 8.044670 4.415517 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702954 4.532690 4.421025 9.433054 5.596886 48 H 3.435156 5.726854 5.396926 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949292 7.849506 6.649628 27 C 8.627094 9.520721 9.268773 8.057575 6.989295 28 C 10.013391 10.905030 10.627665 9.395686 8.354496 29 C 10.780258 11.773031 11.622380 10.444191 9.319612 30 C 10.267465 11.363594 11.376933 10.291421 9.073729 31 C 8.911886 10.034658 10.110803 9.076647 7.824021 32 H 7.863993 8.295878 8.019372 7.269277 6.781688 33 H 9.012500 9.970225 10.029815 9.139159 8.090577 34 H 5.029991 5.920674 5.768064 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524510 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084695 41 H 8.174452 8.951751 8.568087 7.305825 6.341266 42 H 11.858828 12.839143 12.658993 11.460995 10.359968 43 H 11.003273 12.152279 12.248431 11.207977 9.956717 44 H 7.009052 8.164359 8.485003 7.726748 6.498025 45 H 5.334288 6.431840 6.740009 6.042418 4.861746 46 H 6.414794 7.393735 7.255771 6.089326 4.861998 47 H 6.811158 7.960482 8.092412 7.110147 5.798326 48 H 7.818128 8.910504 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507800 5.412864 6.188476 6.973900 7.048318 33 H 3.029077 3.507934 3.875427 3.858527 3.417133 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099649 10.461898 38 H 9.975344 10.539765 11.925060 12.764337 12.310602 39 H 8.075389 8.097066 9.379259 10.520252 10.510308 40 H 5.840380 6.067554 7.410607 8.422287 8.265234 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030720 45 H 3.453170 4.465143 5.683978 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257801 47 H 4.009231 4.748970 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364426 0.000000 33 H 2.966289 4.162825 0.000000 34 H 4.428309 4.984708 4.935538 0.000000 35 H 2.822147 7.099984 4.714207 3.478505 0.000000 36 H 7.829290 8.731035 8.488446 5.171717 5.219331 37 H 9.082438 8.324437 9.186755 5.558883 6.815408 38 H 10.966880 9.044753 10.806495 6.942940 8.936762 39 H 9.374385 7.322376 9.420302 4.961571 8.060690 40 H 7.073827 6.434492 7.515108 2.703126 5.604240 41 H 3.371245 5.058005 4.092949 3.176184 4.531397 42 H 3.392061 7.731110 4.620590 6.934214 6.071461 43 H 2.137768 7.852814 3.940828 6.552823 4.572770 44 H 2.797186 5.163289 2.684557 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055515 46 H 4.260151 7.309915 6.158290 2.615800 3.063792 47 H 4.433395 8.529695 6.745953 3.862675 2.517371 48 H 3.079701 7.765102 5.621461 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991810 7.243495 5.377654 42 H 11.087140 12.184173 13.834930 11.494828 9.443020 43 H 9.714824 11.114498 13.068580 11.478643 9.188311 44 H 5.966182 7.011670 8.965338 8.253343 6.074628 45 H 4.771192 5.428212 7.243911 6.627305 4.575068 46 H 5.814043 6.860935 8.424834 6.308794 3.967869 47 H 5.432708 7.011885 8.900533 7.515450 5.117091 48 H 6.732087 8.111672 9.907497 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956710 4.509635 0.000000 45 H 4.539720 7.164218 6.067571 1.773178 0.000000 46 H 3.523855 6.455232 6.092838 4.758843 4.400455 47 H 4.916990 6.925780 6.014494 4.911586 4.844831 48 H 3.563051 5.188490 4.586298 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715346975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171288236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.11D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3504 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000222 -0.000003094 -0.000001871 2 9 -0.000000492 -0.000001645 -0.000000997 3 9 0.000002202 0.000002626 0.000001239 4 8 0.000000637 0.000000842 0.000000166 5 7 -0.000002527 0.000001379 0.000001143 6 7 -0.000001836 0.000000822 0.000000804 7 7 -0.000003041 0.000002526 0.000002227 8 7 0.000000363 -0.000000991 -0.000000670 9 7 0.000000047 0.000001981 0.000001164 10 6 -0.000002712 0.000002416 0.000002114 11 6 -0.000002085 0.000000362 0.000000664 12 6 -0.000001515 -0.000000364 0.000000137 13 6 0.000000316 -0.000000003 -0.000000178 14 6 0.000000714 -0.000001312 -0.000000928 15 6 0.000002321 -0.000001030 -0.000001046 16 6 0.000000319 -0.000001609 -0.000001107 17 6 -0.000000432 -0.000002482 -0.000001641 18 6 0.000000067 -0.000001368 -0.000000814 19 6 0.000000353 0.000001280 0.000001050 20 6 0.000000031 -0.000000699 -0.000000368 21 6 -0.000000750 -0.000000993 -0.000000701 22 6 -0.000000640 -0.000000415 -0.000000134 23 6 -0.000000067 0.000000733 0.000000463 24 6 0.000000773 0.000001100 0.000000421 25 6 0.000000711 0.000000385 0.000000090 26 6 0.000000529 0.000000249 0.000000111 27 6 0.000001234 0.000001248 0.000000568 28 6 0.000001320 0.000001609 0.000000902 29 6 0.000001145 0.000000877 0.000000297 30 6 0.000000519 -0.000000241 -0.000000216 31 6 0.000000105 -0.000000435 -0.000000294 32 1 -0.000003004 0.000003085 0.000002489 33 1 -0.000002294 0.000000680 0.000000872 34 1 0.000000641 0.000000314 0.000000335 35 1 0.000000302 -0.000001972 -0.000001338 36 1 -0.000000638 -0.000003165 -0.000001870 37 1 -0.000001288 -0.000001875 -0.000000978 38 1 -0.000001225 -0.000000689 -0.000000192 39 1 0.000001387 0.000001898 0.000000987 40 1 0.000001312 0.000000718 0.000000193 41 1 0.000001456 0.000001840 0.000000927 42 1 0.000001360 0.000001155 0.000000507 43 1 0.000000140 -0.000000807 -0.000000538 44 1 -0.000001838 -0.000001028 -0.000000368 45 1 -0.000001730 -0.000000574 -0.000000028 46 1 0.000002713 -0.000000431 -0.000000772 47 1 0.000002716 -0.000001951 -0.000001733 48 1 0.000002603 -0.000000953 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000081 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= 1.68D-11 DEPred=-2.65D-11 R=-6.36D-01 Trust test=-6.36D-01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.52466231D-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= 2.46151554D-03 Quartic linear search produced a step of -0.69458. Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 -0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 -0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 -0.00000 0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 -0.00000 0.00000 -0.00000 2.72576 R10 2.49745 0.00000 -0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 -0.00000 0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 -0.00000 0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 -0.00000 0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 -0.00000 0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 0.00000 2.70031 R33 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 -0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 -0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 0.00000 2.64970 R40 2.62031 0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 0.00000 2.63572 R44 2.63933 0.00000 -0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 -0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 -0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 -0.00000 0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 -0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 -0.00000 0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 -0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 0.00000 2.12145 A11 2.15102 0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 -0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 -0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 -0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -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 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.243828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984136 6.706144 2 9 0 -2.014569 10.796676 2.824240 3 9 0 2.463415 9.476732 0.054007 4 8 0 1.049187 8.394201 4.507043 5 7 0 1.083135 11.159737 5.095702 6 7 0 2.108415 10.875190 5.925174 7 7 0 2.701491 12.489265 4.454468 8 7 0 -0.529408 7.361507 6.476532 9 7 0 3.815033 4.264623 11.912756 10 6 0 3.051153 11.699318 5.502480 11 6 0 1.454723 12.114453 4.224610 12 6 0 -0.144497 10.404039 5.144511 13 6 0 -0.084150 9.167636 4.204681 14 6 0 -1.387670 8.321923 4.372475 15 6 0 -1.376571 7.099660 3.447257 16 6 0 -1.519658 7.874146 5.799963 17 6 0 -2.201430 7.296651 8.061841 18 6 0 -0.888155 7.035744 7.764561 19 6 0 3.016160 4.736803 11.211173 20 6 0 0.111802 6.450755 8.664157 21 6 0 -0.089845 6.417454 10.052389 22 6 0 0.857295 5.853078 10.892014 23 6 0 2.034601 5.316309 10.349439 24 6 0 2.251952 5.351326 8.964669 25 6 0 1.295237 5.915008 8.134226 26 6 0 0.062678 9.644582 2.768715 27 6 0 1.203456 9.323685 2.033176 28 6 0 1.350295 9.800753 0.738576 29 6 0 0.393820 10.599932 0.128341 30 6 0 -0.749688 10.926428 0.851603 31 6 0 -0.894273 10.448266 2.144985 32 1 0 4.024248 11.735332 5.973422 33 1 0 0.793833 12.501178 3.462046 34 1 0 0.850299 7.942215 5.352180 35 1 0 -2.242556 8.956606 4.125287 36 1 0 -2.739558 7.104310 8.979504 37 1 0 -0.985700 6.851990 10.484584 38 1 0 0.697507 5.832653 11.965098 39 1 0 3.163970 4.935002 8.549192 40 1 0 1.454682 5.937276 7.061545 41 1 0 1.972486 8.706364 2.480785 42 1 0 0.542983 10.955977 -0.885296 43 1 0 -1.530227 11.547961 0.425601 44 1 0 -0.974825 11.057147 4.873917 45 1 0 -0.276656 10.078846 6.177622 46 1 0 -0.498250 6.482900 3.650947 47 1 0 -2.273617 6.494577 3.601259 48 1 0 -1.346436 7.412663 2.400356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795982 0.000000 5 N 5.414150 3.858384 5.491482 2.827696 0.000000 6 N 5.917583 5.159550 6.045851 3.047683 1.349144 7 N 7.604055 5.269129 5.338172 4.416155 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351268 9 N 9.344871 12.619553 13.023935 8.918963 10.073634 10 C 7.198131 5.800800 5.913644 3.990309 2.080796 11 C 6.559099 3.966555 5.036760 3.752932 1.344753 12 C 4.052493 3.005826 5.794336 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474862 14 C 2.853971 2.985705 5.900305 2.441639 3.831595 15 C 3.744795 3.803041 5.648903 2.946741 5.025112 16 C 1.735309 4.200125 7.172807 2.922510 4.250368 17 C 1.714951 6.302187 9.520448 4.940416 5.874502 18 C 2.541750 6.310324 8.754661 4.026180 5.293025 19 C 8.184145 11.505258 12.134859 7.886121 9.076875 20 C 3.979980 7.583740 9.424505 4.683723 5.987643 21 C 4.700483 8.667658 10.763176 5.996314 6.959445 22 C 6.075093 9.888162 11.540056 6.874735 7.861861 23 C 6.759627 10.151789 11.112557 6.676679 7.915345 24 C 6.290319 9.249860 9.821588 5.529571 7.076205 25 C 4.973019 7.936086 8.907326 4.400386 6.065048 26 C 5.254782 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647218 3.572763 28 C 7.602479 4.082177 1.346351 4.033658 4.571954 29 C 7.848389 3.620348 2.355913 4.946493 5.046109 30 C 6.926491 2.346925 3.614112 4.796912 4.628828 31 C 5.593850 1.355670 4.073099 3.684500 3.622577 32 H 7.992800 6.875008 6.525101 4.707909 3.122795 33 H 6.729538 3.346528 4.852783 4.245525 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236116 35 H 2.858917 2.265074 6.244359 3.361191 4.105571 36 H 2.451072 7.214322 10.600180 6.001776 6.792892 37 H 4.426914 8.677557 11.295247 6.500013 7.202556 38 H 6.776695 10.749520 12.580614 7.893529 8.701445 39 H 7.115673 9.692862 9.658481 5.725149 7.416454 40 H 4.911195 7.321491 7.915231 3.567406 5.592556 41 H 6.561700 4.514862 2.593015 2.248477 3.694290 42 H 8.887209 4.508559 2.599714 5.991349 6.008796 43 H 7.368380 2.559783 4.514116 5.766954 5.365653 44 H 4.108950 2.313026 6.127865 3.364893 2.072417 45 H 3.472625 3.844580 6.735666 2.717853 2.046437 46 H 4.221856 4.646647 5.538273 2.603945 5.144016 47 H 3.518548 4.379375 6.626893 3.933197 5.938423 48 H 4.646043 3.475288 4.927546 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428100 6.389159 0.000000 9 N 9.080929 11.158440 7.616915 0.000000 10 C 1.321595 1.358164 5.708397 9.846311 0.000000 11 C 2.203408 1.322025 5.621247 11.238260 2.086595 12 C 2.430438 3.594993 3.343567 9.958889 3.466709 13 C 3.268514 4.342281 2.936267 9.932653 4.233654 14 C 4.599201 5.839066 2.466996 10.019264 5.690945 15 C 5.704369 6.833220 3.156383 10.327384 6.707126 16 C 4.710081 6.397483 1.304278 8.879968 5.967643 17 C 5.995502 8.000938 2.305009 7.760191 7.315971 18 C 5.206162 7.320052 1.376169 6.856137 6.510306 19 C 8.151416 10.288476 6.471240 1.163345 9.003722 20 C 5.573519 7.803305 2.454857 5.389480 6.795837 21 C 6.460469 8.717521 3.724407 4.831534 7.646282 22 C 7.173312 9.427727 4.867729 3.509034 8.248552 23 C 7.104979 9.308422 5.075075 2.592286 8.078935 24 C 6.306521 8.455422 4.238822 3.509326 7.274784 25 C 5.490408 7.664139 2.858258 4.832229 6.592995 26 C 3.957609 4.230522 4.394418 11.253338 4.541629 27 C 4.286464 4.257658 5.157168 11.402656 4.592787 28 C 5.350697 4.781388 6.512092 12.711647 5.402985 29 C 6.051354 5.254550 7.186048 13.809898 6.095198 30 C 5.823444 5.228167 6.663108 13.695453 6.055940 31 C 4.846465 4.735916 5.331370 12.482962 5.329568 32 H 2.100616 2.150656 6.333975 9.546253 1.081664 33 H 3.230938 2.150395 6.103630 12.181255 3.146719 34 H 3.242456 4.990838 1.872159 8.084274 4.356854 35 H 5.084437 6.085362 3.317765 10.924915 6.119027 36 H 6.859395 8.892621 3.348997 7.722077 8.169219 37 H 6.822602 9.040827 4.065992 5.637480 8.038292 38 H 7.993655 10.234061 5.828128 3.490047 9.040069 39 H 6.579171 8.605087 4.881074 3.490968 7.419646 40 H 5.108982 7.161001 2.511431 5.648299 6.179040 41 H 4.072604 4.328649 4.902460 10.587074 4.387703 42 H 6.988534 5.960134 8.262370 14.807791 6.902692 43 H 6.628548 5.918214 7.425753 14.614156 6.840077 44 H 3.262609 3.967644 4.052718 10.891574 4.125043 45 H 2.527143 4.201040 2.745389 9.134488 3.762454 46 H 5.590977 6.852766 2.959198 9.580326 6.575519 47 H 6.617595 7.836833 3.472900 10.541601 7.684865 48 H 6.029049 6.810064 4.157567 11.271055 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413768 2.953142 2.505738 1.501881 2.481033 17 C 7.162611 4.732616 4.781332 3.914692 4.691863 18 C 6.619185 4.331640 4.226598 3.661970 4.345314 19 C 10.280071 8.883227 8.850714 8.889016 9.228086 20 C 7.320552 5.299250 5.225587 4.916119 5.463732 21 C 8.294848 6.323221 6.462138 6.129664 6.763789 22 C 9.166025 7.399232 7.522835 7.323897 7.872009 23 C 9.168672 7.597680 7.555122 7.514636 7.902945 24 C 8.297205 6.772480 6.532923 6.569592 6.831155 25 C 7.331006 5.582351 5.284281 5.209799 5.523553 26 C 3.187111 2.502819 1.520209 2.534755 3.001414 27 C 3.557232 3.558728 2.529371 3.631773 3.688150 28 C 4.185277 4.691547 3.804255 4.784204 4.697729 29 C 4.494297 5.048774 4.347008 5.135728 5.138229 30 C 4.200953 4.366715 3.844401 4.425720 4.666321 31 C 3.552294 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595698 7.552470 33 H 1.080664 2.847655 3.526310 4.801458 5.821277 34 H 4.363979 2.663330 1.921356 2.472348 3.049193 35 H 4.863304 2.745128 2.170150 1.093048 2.158217 36 H 8.080998 5.685924 5.840157 4.953272 5.697675 37 H 8.534428 6.468467 6.753680 6.299220 7.052524 38 H 9.997477 8.253906 8.482758 8.257867 8.857806 39 H 8.553832 7.242111 6.880425 7.045114 7.164635 40 H 6.797478 5.117066 4.578744 4.582205 4.736054 41 H 3.863168 3.802519 2.722929 3.875169 3.838196 42 H 5.318315 6.093918 5.431328 6.189492 6.109573 43 H 4.864495 5.049447 4.694522 5.099555 5.379721 44 H 2.728039 1.090511 2.193497 2.811286 4.225926 45 H 3.309928 1.091117 2.181710 2.753123 4.188109 46 H 5.988119 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507581 2.172297 1.092948 48 H 5.768988 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148571 3.760433 2.481915 3.717169 1.402986 26 C 3.850545 6.217407 5.715645 10.202179 6.705161 27 C 4.868799 7.214355 6.516003 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693169 29 C 6.577128 8.977049 8.524011 12.809454 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830118 6.574570 11.406492 7.713098 32 H 6.758235 7.926061 7.030363 8.799413 7.104508 33 H 5.676929 7.564179 7.156234 11.192552 8.008416 34 H 2.412849 4.131835 3.108616 7.020927 3.706618 35 H 2.121047 4.272423 4.332254 9.781135 5.694175 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824479 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077651 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026865 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236388 9.647090 6.839883 42 H 7.644924 10.048568 9.603979 13.824590 10.567639 43 H 6.510054 8.765633 8.639022 13.542160 9.826066 44 H 3.359449 5.080231 4.953283 9.799772 6.063458 45 H 2.558982 3.872421 3.486083 8.044669 4.415518 46 H 2.756285 4.797811 4.168871 8.518037 5.050294 47 H 2.702954 4.532695 4.421024 9.433044 5.596881 48 H 3.435156 5.726856 5.396924 10.189356 6.502839 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968032 8.999717 8.949291 7.849510 6.649634 27 C 8.627085 9.520712 9.268770 8.057579 6.989301 28 C 10.013383 10.905021 10.627662 9.395690 8.354501 29 C 10.780250 11.773024 11.622378 10.444195 9.319617 30 C 10.267458 11.363588 11.376932 10.291425 9.073734 31 C 8.911879 10.034653 10.110803 9.076652 7.824026 32 H 7.864067 8.295965 8.019480 7.269396 6.781795 33 H 9.012503 9.970240 10.029856 9.139220 8.090631 34 H 5.029984 5.920668 5.768063 4.661267 3.470925 35 H 6.797941 8.064090 8.383668 7.524510 6.151332 36 H 2.940041 4.261530 5.278851 5.290401 4.290514 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174443 8.951741 8.568083 7.305829 6.341272 42 H 11.858821 12.839136 12.658991 11.460999 10.359973 43 H 11.003266 12.152274 12.248430 11.207982 9.956722 44 H 7.009031 8.164343 8.484999 7.726754 6.498030 45 H 5.334277 6.431831 6.740009 6.042428 4.861759 46 H 6.414791 7.393729 7.255760 6.089311 4.861984 47 H 6.811160 7.960480 8.092403 7.110131 5.798311 48 H 7.818125 8.910499 8.888983 7.764516 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507760 5.412804 6.188395 6.973816 7.048249 33 H 3.029098 3.507980 3.875466 3.858541 3.417120 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009089 5.062270 4.101933 36 H 7.271823 8.290022 9.587001 10.019008 9.199507 37 H 8.272382 9.073477 10.446854 11.099636 10.461886 38 H 9.975334 10.539752 11.925047 12.764326 12.310593 39 H 8.075399 8.097075 9.379268 10.520261 10.510317 40 H 5.840392 6.067568 7.410620 8.422298 8.265244 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739275 3.977387 4.907724 4.960114 4.030729 45 H 3.453170 4.465136 5.683971 6.108590 5.413745 46 H 3.330046 3.685519 4.786144 5.491311 5.257802 47 H 4.009232 4.748976 5.679656 6.002526 5.433624 48 H 2.665100 3.207613 3.966970 4.283601 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364378 0.000000 33 H 2.966277 4.162824 0.000000 34 H 4.428309 4.984739 4.935579 0.000000 35 H 2.822147 7.099982 4.714185 3.478506 0.000000 36 H 7.829289 8.731091 8.488426 5.171715 5.219332 37 H 9.082426 8.324493 9.186735 5.558872 6.815406 38 H 10.966871 9.044833 10.806498 6.942931 8.936761 39 H 9.374395 7.322509 9.420383 4.961581 8.060692 40 H 7.073837 6.434604 7.515179 2.703144 5.604242 41 H 3.371245 5.057952 4.093007 3.176183 4.531400 42 H 3.392061 7.731016 4.620602 6.934213 6.071463 43 H 2.137768 7.852746 3.940797 6.552823 4.572769 44 H 2.797193 5.163291 2.684540 3.641787 2.565123 45 H 4.096350 4.613395 3.793150 2.552759 3.055530 46 H 4.260150 7.309919 6.158314 2.615793 3.063792 47 H 4.433394 8.529699 6.745953 3.862672 2.517371 48 H 3.079700 7.765083 5.621470 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304182 4.963904 4.307857 0.000000 40 H 4.757329 4.302250 4.962770 2.477764 0.000000 41 H 8.185554 8.732146 9.991796 7.243505 5.377670 42 H 11.087141 12.184160 13.834918 11.494837 9.443031 43 H 9.714822 11.114486 13.068571 11.478652 9.188320 44 H 5.966158 7.011637 8.965316 8.253358 6.074643 45 H 4.771194 5.428192 7.243896 6.627320 4.575090 46 H 5.814046 6.860935 8.424830 6.308775 3.967849 47 H 5.432715 7.011893 8.900536 7.515429 5.117067 48 H 6.732091 8.111672 9.907493 8.018151 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465412 5.956720 4.509644 0.000000 45 H 4.539708 7.164215 6.067577 1.773178 0.000000 46 H 3.523863 6.455237 6.092838 4.758835 4.400457 47 H 4.916997 6.925785 6.014493 4.911574 4.844842 48 H 3.563058 5.188496 4.586298 4.420278 4.745598 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737522 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8713871497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8169812206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000012 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000010 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1611 1395. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000237 -0.000003032 -0.000001933 2 9 -0.000000548 -0.000001586 -0.000000905 3 9 0.000002050 0.000002657 0.000001336 4 8 0.000000667 0.000000764 0.000000401 5 7 -0.000002065 0.000000644 0.000000916 6 7 -0.000002352 0.000001461 0.000001222 7 7 -0.000002828 0.000002268 0.000002079 8 7 0.000000442 -0.000000908 -0.000000643 9 7 0.000000120 0.000001962 0.000001219 10 6 -0.000002619 0.000002307 0.000001916 11 6 -0.000002310 0.000000951 0.000000975 12 6 -0.000001465 -0.000000296 0.000000069 13 6 0.000000118 -0.000000113 -0.000000164 14 6 0.000000756 -0.000001308 -0.000000916 15 6 0.000002308 -0.000001196 -0.000001181 16 6 0.000000395 -0.000001592 -0.000001073 17 6 -0.000000306 -0.000002554 -0.000001504 18 6 0.000000011 -0.000001390 -0.000000944 19 6 0.000000167 0.000001336 0.000000948 20 6 0.000000027 -0.000000681 -0.000000456 21 6 -0.000000698 -0.000001108 -0.000000537 22 6 -0.000000782 -0.000000331 -0.000000111 23 6 0.000000089 0.000000691 0.000000364 24 6 0.000000803 0.000001079 0.000000489 25 6 0.000000753 0.000000452 0.000000128 26 6 0.000000507 0.000000203 0.000000036 27 6 0.000001106 0.000001263 0.000000627 28 6 0.000001593 0.000001558 0.000000674 29 6 0.000001090 0.000000872 0.000000382 30 6 0.000000417 -0.000000203 -0.000000233 31 6 0.000000246 -0.000000521 -0.000000347 32 1 -0.000003006 0.000003049 0.000002495 33 1 -0.000002315 0.000000690 0.000000840 34 1 0.000000554 0.000000480 0.000000163 35 1 0.000000361 -0.000001968 -0.000001310 36 1 -0.000000717 -0.000003133 -0.000001888 37 1 -0.000001297 -0.000001894 -0.000000972 38 1 -0.000001230 -0.000000696 -0.000000205 39 1 0.000001382 0.000001914 0.000000969 40 1 0.000001328 0.000000688 0.000000209 41 1 0.000001466 0.000001848 0.000000909 42 1 0.000001375 0.000001158 0.000000478 43 1 0.000000168 -0.000000803 -0.000000550 44 1 -0.000001788 -0.000000979 -0.000000303 45 1 -0.000001739 -0.000000721 -0.000000112 46 1 0.000002692 -0.000000421 -0.000000766 47 1 0.000002723 -0.000001914 -0.000001715 48 1 0.000002590 -0.000000950 -0.000001077 ------------------------------------------------------------------- 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 0.000000107 RMS 0.000000027 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= -6.46D-11 DEPred=-2.24D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.39861969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 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-0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.886984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706138 2 9 0 -2.014574 10.796680 2.824240 3 9 0 2.463402 9.476731 0.053996 4 8 0 1.049184 8.394203 4.507037 5 7 0 1.083139 11.159725 5.095713 6 7 0 2.108400 10.875177 5.925208 7 7 0 2.701520 12.489232 4.454498 8 7 0 -0.529408 7.361510 6.476528 9 7 0 3.815044 4.264648 11.912757 10 6 0 3.051154 11.699293 5.502525 11 6 0 1.454753 12.114427 4.224617 12 6 0 -0.144501 10.404039 5.144507 13 6 0 -0.084155 9.167637 4.204676 14 6 0 -1.387673 8.321924 4.372470 15 6 0 -1.376576 7.099661 3.447252 16 6 0 -1.519660 7.874144 5.799958 17 6 0 -2.201430 7.296646 8.061836 18 6 0 -0.888154 7.035745 7.764557 19 6 0 3.016169 4.736823 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089845 6.417455 10.052385 22 6 0 0.857297 5.853085 10.892011 23 6 0 2.034608 5.316324 10.349437 24 6 0 2.251961 5.351345 8.964668 25 6 0 1.295245 5.915022 8.134224 26 6 0 0.062672 9.644584 2.768710 27 6 0 1.203447 9.323686 2.033168 28 6 0 1.350284 9.800753 0.738568 29 6 0 0.393809 10.599934 0.128335 30 6 0 -0.749697 10.926431 0.851600 31 6 0 -0.894279 10.448270 2.144983 32 1 0 4.024240 11.735302 5.973486 33 1 0 0.793883 12.501150 3.462036 34 1 0 0.850297 7.942218 5.352174 35 1 0 -2.242560 8.956606 4.125285 36 1 0 -2.739559 7.104304 8.979498 37 1 0 -0.985704 6.851984 10.484579 38 1 0 0.697507 5.832656 11.965095 39 1 0 3.163983 4.935029 8.549192 40 1 0 1.454691 5.937294 7.061544 41 1 0 1.972478 8.706363 2.480775 42 1 0 0.542970 10.955978 -0.885302 43 1 0 -1.530236 11.547966 0.425599 44 1 0 -0.974820 11.057155 4.873907 45 1 0 -0.276671 10.078844 6.177617 46 1 0 -0.498255 6.482901 3.650940 47 1 0 -2.273622 6.494578 3.601254 48 1 0 -1.346443 7.412665 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858396 5.491493 2.827685 0.000000 6 N 5.917565 5.159562 6.045891 3.047684 1.349144 7 N 7.604053 5.269157 5.338190 4.416134 2.190411 8 N 2.553796 5.229275 7.394591 2.727141 4.351252 9 N 9.344871 12.619550 13.023938 8.918963 10.073603 10 C 7.198117 5.800822 5.913687 3.990301 2.080797 11 C 6.559106 3.966579 5.036754 3.752907 1.344753 12 C 4.052496 3.005825 5.794338 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985706 5.900303 2.441640 3.831593 15 C 3.744792 3.803042 5.648900 2.946743 5.025111 16 C 1.735309 4.200125 7.172805 2.922510 4.250360 17 C 1.714952 6.302187 9.520447 4.940416 5.874492 18 C 2.541750 6.310324 8.754660 4.026179 5.293008 19 C 8.184145 11.505255 12.134861 7.886120 9.076845 20 C 3.979980 7.583738 9.424505 4.683723 5.987620 21 C 4.700482 8.667657 10.763178 5.996316 6.959426 22 C 6.075093 9.888160 11.540058 6.874736 7.861839 23 C 6.759627 10.151786 11.112558 6.676678 7.915317 24 C 6.290319 9.249857 9.821587 5.529569 7.076173 25 C 4.973020 7.936083 8.907325 4.400383 6.065018 26 C 5.254782 2.375997 3.627857 2.357634 2.958369 27 C 6.423553 3.626454 2.351176 2.647218 3.572771 28 C 7.602478 4.082177 1.346350 4.033659 4.571967 29 C 7.848388 3.620348 2.355913 4.946493 5.046125 30 C 6.926492 2.346925 3.614112 4.796912 4.628845 31 C 5.593851 1.355670 4.073099 3.684500 3.622590 32 H 7.992779 6.875030 6.525161 4.707906 3.122795 33 H 6.729556 3.346555 4.852746 4.245494 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236099 35 H 2.858916 2.265075 6.244357 3.361191 4.105573 36 H 2.451071 7.214322 10.600179 6.001776 6.792882 37 H 4.426913 8.677557 11.295250 6.500016 7.202542 38 H 6.776695 10.749518 12.580617 7.893530 8.701424 39 H 7.115674 9.692858 9.658479 5.725145 7.416419 40 H 4.911196 7.321488 7.915228 3.567400 5.592524 41 H 6.561699 4.514862 2.593015 2.248478 3.694293 42 H 8.887208 4.508560 2.599714 5.991349 6.008813 43 H 7.368381 2.559783 4.514116 5.766954 5.365670 44 H 4.108968 2.313022 6.127859 3.364892 2.072418 45 H 3.472618 3.844572 6.735671 2.717857 2.046437 46 H 4.221853 4.646649 5.538270 2.603948 5.144012 47 H 3.518543 4.379376 6.626889 3.933199 5.938421 48 H 4.646040 3.475290 4.927541 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428074 6.389134 0.000000 9 N 9.080885 11.158376 7.616916 0.000000 10 C 1.321595 1.358164 5.708368 9.846245 0.000000 11 C 2.203407 1.322025 5.621229 11.238216 2.086596 12 C 2.430438 3.594993 3.343563 9.958882 3.466709 13 C 3.268519 4.342279 2.936266 9.932652 4.233657 14 C 4.599198 5.839065 2.466997 10.019265 5.690943 15 C 5.704370 6.833219 3.156386 10.327391 6.707127 16 C 4.710064 6.397473 1.304278 8.879969 5.967627 17 C 5.995473 8.000922 2.305009 7.760191 7.315942 18 C 5.206129 7.320025 1.376169 6.856137 6.510270 19 C 8.151371 10.288416 6.471241 1.163345 9.003658 20 C 5.573479 7.803266 2.454857 5.389480 6.795790 21 C 6.460430 8.717484 3.724407 4.831534 7.646235 22 C 7.173270 9.427682 4.867729 3.509034 8.248498 23 C 7.104934 9.308366 5.075075 2.592286 8.078874 24 C 6.306476 8.455363 4.238822 3.509326 7.274722 25 C 5.490365 7.664087 2.858258 4.832229 6.592939 26 C 3.957630 4.230534 4.394417 11.253338 4.541651 27 C 4.286495 4.257668 5.157167 11.402657 4.592817 28 C 5.350734 4.781410 6.512091 12.711648 5.403026 29 C 6.051389 5.254584 7.186047 13.809898 6.095243 30 C 5.823473 5.228204 6.663107 13.695452 6.055979 31 C 4.846487 4.735943 5.331369 12.482961 5.329596 32 H 2.100616 2.150657 6.333941 9.546171 1.081664 33 H 3.230938 2.150396 6.103618 12.181218 3.146720 34 H 3.242443 4.990810 1.872159 8.084274 4.356832 35 H 5.084436 6.085371 3.317765 10.924915 6.119030 36 H 6.859364 8.892604 3.348997 7.722077 8.169187 37 H 6.822567 9.040800 4.065993 5.637480 8.038251 38 H 7.993614 10.234018 5.828128 3.490046 9.040016 39 H 6.579127 8.605020 4.881074 3.490968 7.419581 40 H 5.108941 7.160947 2.511431 5.648299 6.178986 41 H 4.072633 4.328646 4.902459 10.587075 4.387726 42 H 6.988572 5.960173 8.262369 14.807791 6.902741 43 H 6.628575 5.918256 7.425753 14.614155 6.840118 44 H 3.262606 3.967648 4.052724 10.891573 4.125042 45 H 2.527137 4.201039 2.745384 9.134487 3.762450 46 H 5.590978 6.852757 2.959201 9.580335 6.575517 47 H 6.617592 7.836832 3.472903 10.541610 7.684864 48 H 6.029058 6.810070 4.157569 11.271061 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324486 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811075 3.913770 2.553540 1.532996 0.000000 16 C 5.413763 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732616 4.781333 3.914692 4.691862 18 C 6.619169 4.331638 4.226598 3.661970 4.345315 19 C 10.280030 8.883220 8.850713 8.889017 9.228092 20 C 7.320526 5.299246 5.225586 4.916119 5.463736 21 C 8.294827 6.323220 6.462139 6.129665 6.763791 22 C 9.165997 7.399229 7.522835 7.323897 7.872013 23 C 9.168634 7.597674 7.555121 7.514637 7.902951 24 C 8.297162 6.772472 6.532920 6.569593 6.831162 25 C 7.330968 5.582342 5.284278 5.209800 5.523559 26 C 3.187111 2.502819 1.520209 2.534754 3.001414 27 C 3.557223 3.558730 2.529371 3.631772 3.688148 28 C 4.185276 4.691549 3.804255 4.784202 4.697726 29 C 4.494309 5.048775 4.347008 5.135727 5.138227 30 C 4.200973 4.366715 3.844401 4.425720 4.666321 31 C 3.552311 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157567 6.595696 7.552472 33 H 1.080664 2.847656 3.526297 4.801459 5.821270 34 H 4.363952 2.663328 1.921355 2.472349 3.049196 35 H 4.863314 2.745128 2.170150 1.093048 2.158218 36 H 8.080995 5.685924 5.840158 4.953271 5.697675 37 H 8.534416 6.468468 6.753682 6.299220 7.052524 38 H 9.997453 8.253904 8.482759 8.257868 8.857809 39 H 8.553781 7.242101 6.880421 7.045115 7.164643 40 H 6.797435 5.117056 4.578740 4.582206 4.736062 41 H 3.863149 3.802521 2.722929 3.875167 3.838193 42 H 5.318329 6.093919 5.431328 6.189491 6.109571 43 H 4.864522 5.049447 4.694522 5.099555 5.379722 44 H 2.728045 1.090511 2.193498 2.811294 4.225933 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988108 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148572 3.760433 2.481915 3.717169 1.402986 26 C 3.850545 6.217407 5.715645 10.202178 6.705160 27 C 4.868798 7.214355 6.516002 10.419263 7.308580 28 C 6.129117 8.515602 7.875303 11.751341 8.693168 29 C 6.577127 8.977049 8.524010 12.809454 9.495017 30 C 5.864771 8.201851 7.933825 12.641746 9.044876 31 C 4.513985 6.830118 6.574570 11.406490 7.713097 32 H 6.758215 7.926022 7.030319 8.799334 7.104450 33 H 5.676930 7.564186 7.156226 11.192517 8.008399 34 H 2.412849 4.131836 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942250 37 H 4.824479 2.746889 2.727967 4.584411 2.163205 38 H 6.862391 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631250 2.673439 3.409758 40 H 3.766929 4.026866 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236387 9.647092 6.839883 42 H 7.644923 10.048568 9.603978 13.824591 10.567638 43 H 6.510054 8.765633 8.639022 13.542158 9.826065 44 H 3.359460 5.080244 4.953292 9.799771 6.063463 45 H 2.558974 3.872416 3.486078 8.044667 4.415515 46 H 2.756285 4.797811 4.168873 8.518045 5.050298 47 H 2.702954 4.532694 4.421027 9.433052 5.596886 48 H 3.435156 5.726855 5.396925 10.189362 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968033 8.999718 8.949290 7.849508 6.649632 27 C 8.627087 9.520714 9.268770 8.057578 6.989299 28 C 10.013384 10.905023 10.627662 9.395689 8.354499 29 C 10.780251 11.773025 11.622378 10.444194 9.319616 30 C 10.267459 11.363587 11.376931 10.291423 9.073732 31 C 8.911879 10.034652 10.110802 9.076650 7.824024 32 H 7.864007 8.295896 8.019405 7.269322 6.781730 33 H 9.012492 9.970221 10.029826 9.139182 8.090598 34 H 5.029985 5.920669 5.768062 4.661265 3.470922 35 H 6.797940 8.064090 8.383668 7.524510 6.151332 36 H 2.940040 4.261529 5.278851 5.290402 4.290515 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174445 8.951744 8.568084 7.305828 6.341270 42 H 11.858821 12.839137 12.658991 11.460998 10.359971 43 H 11.003266 12.152274 12.248429 11.207980 9.956720 44 H 7.009039 8.164348 8.484999 7.726752 6.498029 45 H 5.334276 6.431830 6.740007 6.042424 4.861754 46 H 6.414794 7.393734 7.255767 6.089319 4.861991 47 H 6.811162 7.960485 8.092410 7.110141 5.798320 48 H 7.818127 8.910502 8.888988 7.764522 6.488354 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507786 5.412843 6.188448 6.973871 7.048295 33 H 3.029081 3.507946 3.875436 3.858528 3.417126 34 H 3.192600 3.612336 4.998950 5.878804 5.632111 35 H 2.761830 4.048045 5.009088 5.062270 4.101933 36 H 7.271823 8.290021 9.587001 10.019007 9.199507 37 H 8.272384 9.073480 10.446856 11.099638 10.461887 38 H 9.975335 10.539755 11.925050 12.764327 12.310593 39 H 8.075396 8.097072 9.379266 10.520259 10.510315 40 H 5.840389 6.067564 7.410617 8.422295 8.265241 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465140 5.683975 6.108591 5.413742 46 H 3.330047 3.685517 4.786142 5.491310 5.257802 47 H 4.009232 4.748974 5.679653 6.002524 5.433623 48 H 2.665100 3.207610 3.966967 4.283598 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364410 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984719 4.935551 0.000000 35 H 2.822147 7.099984 4.714198 3.478506 0.000000 36 H 7.829289 8.731049 8.488435 5.171716 5.219331 37 H 9.082427 8.324439 9.186735 5.558874 6.815405 38 H 10.966871 9.044764 10.806484 6.942932 8.936760 39 H 9.374391 7.322433 9.420335 4.961577 8.060692 40 H 7.073835 6.434544 7.515140 2.703138 5.604242 41 H 3.371245 5.057986 4.092965 3.176183 4.531399 42 H 3.392061 7.731078 4.620591 6.934213 6.071462 43 H 2.137768 7.852792 3.940817 6.552824 4.572770 44 H 2.797187 5.163289 2.684550 3.641789 2.565132 45 H 4.096346 4.613389 3.793155 2.552761 3.055520 46 H 4.260152 7.309918 6.158297 2.615798 3.063792 47 H 4.433394 8.529697 6.745952 3.862675 2.517371 48 H 3.079701 7.765096 5.621463 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726975 2.462551 0.000000 39 H 6.304183 4.963904 4.307857 0.000000 40 H 4.757331 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732149 9.991799 7.243503 5.377666 42 H 11.087140 12.184162 13.834920 11.494835 9.443028 43 H 9.714822 11.114487 13.068571 11.478649 9.188318 44 H 5.966172 7.011648 8.965322 8.253353 6.074641 45 H 4.771189 5.428193 7.243897 6.627316 4.575083 46 H 5.814045 6.860936 8.424834 6.308785 3.967859 47 H 5.432713 7.011893 8.900539 7.515440 5.117079 48 H 6.732090 8.111673 9.907496 8.018159 5.634695 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539715 7.164216 6.067573 1.773178 0.000000 46 H 3.523861 6.455235 6.092839 4.758840 4.400455 47 H 4.916994 6.925783 6.014493 4.911582 4.844835 48 H 3.563055 5.188494 4.586299 4.420282 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717465068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173405950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1286. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 -0.000003026 -0.000001815 2 9 -0.000000480 -0.000001579 -0.000000943 3 9 0.000002170 0.000002631 0.000001275 4 8 0.000000627 0.000000765 0.000000261 5 7 -0.000002075 0.000000702 0.000000730 6 7 -0.000002103 0.000001339 0.000001523 7 7 -0.000002833 0.000001975 0.000001850 8 7 0.000000457 -0.000000913 -0.000000640 9 7 0.000000086 0.000001968 0.000001198 10 6 -0.000002778 0.000002445 0.000001834 11 6 -0.000002329 0.000001364 0.000001262 12 6 -0.000001471 -0.000000434 -0.000000022 13 6 0.000000147 -0.000000196 -0.000000108 14 6 0.000000799 -0.000001334 -0.000000991 15 6 0.000002272 -0.000001071 -0.000001107 16 6 0.000000319 -0.000001640 -0.000001151 17 6 -0.000000405 -0.000002524 -0.000001618 18 6 -0.000000023 -0.000001403 -0.000000789 19 6 0.000000224 0.000001329 0.000000950 20 6 0.000000029 -0.000000676 -0.000000419 21 6 -0.000000725 -0.000001038 -0.000000623 22 6 -0.000000665 -0.000000404 -0.000000120 23 6 0.000000005 0.000000710 0.000000435 24 6 0.000000795 0.000001089 0.000000495 25 6 0.000000744 0.000000404 0.000000100 26 6 0.000000493 0.000000174 0.000000039 27 6 0.000001270 0.000001244 0.000000524 28 6 0.000001335 0.000001629 0.000000807 29 6 0.000001158 0.000000869 0.000000346 30 6 0.000000519 -0.000000224 -0.000000213 31 6 0.000000051 -0.000000506 -0.000000422 32 1 -0.000003033 0.000003029 0.000002479 33 1 -0.000002293 0.000000707 0.000000895 34 1 0.000000539 0.000000421 0.000000232 35 1 0.000000351 -0.000001966 -0.000001338 36 1 -0.000000668 -0.000003156 -0.000001895 37 1 -0.000001285 -0.000001896 -0.000000973 38 1 -0.000001225 -0.000000697 -0.000000207 39 1 0.000001380 0.000001910 0.000000987 40 1 0.000001324 0.000000704 0.000000205 41 1 0.000001450 0.000001848 0.000000928 42 1 0.000001361 0.000001153 0.000000508 43 1 0.000000149 -0.000000808 -0.000000530 44 1 -0.000001844 -0.000001022 -0.000000311 45 1 -0.000001689 -0.000000576 -0.000000050 46 1 0.000002735 -0.000000432 -0.000000760 47 1 0.000002729 -0.000001934 -0.000001729 48 1 0.000002602 -0.000000950 -0.000001089 ------------------------------------------------------------------- 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 0.000000161 RMS 0.000000034 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= 3.32D-11 DEPred=-5.89D-12 R=-5.64D+00 Trust test=-5.64D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.57889780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 -0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08252 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58892 0.00000 0.00000 0.00002 0.00002 2.58894 D16 0.54001 0.00000 0.00000 0.00002 0.00002 0.54003 D17 1.47929 0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66017 0.00000 0.00000 0.00002 0.00002 -0.66015 D19 -2.70908 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 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 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 -0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 -0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.340444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984136 6.706142 2 9 0 -2.014572 10.796675 2.824239 3 9 0 2.463414 9.476738 0.054006 4 8 0 1.049186 8.394199 4.507040 5 7 0 1.083134 11.159733 5.095706 6 7 0 2.108412 10.875183 5.925180 7 7 0 2.701494 12.489258 4.454476 8 7 0 -0.529408 7.361505 6.476530 9 7 0 3.815035 4.264628 11.912758 10 6 0 3.051153 11.699311 5.502488 11 6 0 1.454726 12.114448 4.224615 12 6 0 -0.144499 10.404037 5.144510 13 6 0 -0.084151 9.167635 4.204679 14 6 0 -1.387670 8.321921 4.372472 15 6 0 -1.376570 7.099658 3.447255 16 6 0 -1.519659 7.874143 5.799960 17 6 0 -2.201429 7.296653 8.061840 18 6 0 -0.888155 7.035745 7.764560 19 6 0 3.016162 4.736808 11.211174 20 6 0 0.111803 6.450757 8.664156 21 6 0 -0.089842 6.417460 10.052389 22 6 0 0.857298 5.853086 10.892014 23 6 0 2.034602 5.316313 10.349439 24 6 0 2.251951 5.351325 8.964669 25 6 0 1.295236 5.915006 8.134225 26 6 0 0.062677 9.644583 2.768714 27 6 0 1.203455 9.323687 2.033174 28 6 0 1.350294 9.800757 0.738575 29 6 0 0.393819 10.599936 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024246 11.735322 5.973432 33 1 0 0.793838 12.501175 3.462050 34 1 0 0.850300 7.942213 5.352177 35 1 0 -2.242557 8.956603 4.125285 36 1 0 -2.739557 7.104314 8.979503 37 1 0 -0.985696 6.851999 10.484583 38 1 0 0.697512 5.832664 11.965099 39 1 0 3.163968 4.934998 8.549192 40 1 0 1.454679 5.937271 7.061544 41 1 0 1.972486 8.706366 2.480783 42 1 0 0.542982 10.955982 -0.885296 43 1 0 -1.530229 11.547963 0.425601 44 1 0 -0.974825 11.057146 4.873916 45 1 0 -0.276660 10.078842 6.177621 46 1 0 -0.498249 6.482899 3.650945 47 1 0 -2.273616 6.494574 3.601255 48 1 0 -1.346436 7.412661 2.400354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414146 3.858387 5.491482 2.827694 0.000000 6 N 5.917577 5.159554 6.045854 3.047681 1.349144 7 N 7.604050 5.269135 5.338173 4.416151 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351264 9 N 9.344871 12.619553 13.023937 8.918965 10.073626 10 C 7.198126 5.800805 5.913647 3.990307 2.080796 11 C 6.559096 3.966561 5.036759 3.752929 1.344753 12 C 4.052490 3.005827 5.794336 2.422952 1.442408 13 C 4.016689 2.878526 4.879931 1.405019 2.474862 14 C 2.853971 2.985706 5.900305 2.441639 3.831595 15 C 3.744797 3.803042 5.648905 2.946740 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302185 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754662 4.026180 5.293018 19 C 8.184145 11.505257 12.134861 7.886122 9.076867 20 C 3.979980 7.583739 9.424506 4.683724 5.987635 21 C 4.700483 8.667655 10.763176 5.996314 6.959435 22 C 6.075093 9.888160 11.540056 6.874735 7.861851 23 C 6.759627 10.151788 11.112558 6.676680 7.915337 24 C 6.290319 9.249861 9.821591 5.529573 7.076200 25 C 4.973019 7.936087 8.907329 4.400388 6.065043 26 C 5.254781 2.375997 3.627857 2.357634 2.958362 27 C 6.423553 3.626454 2.351176 2.647217 3.572764 28 C 7.602478 4.082177 1.346350 4.033658 4.571955 29 C 7.848388 3.620348 2.355913 4.946492 5.046112 30 C 6.926490 2.346925 3.614112 4.796912 4.628831 31 C 5.593848 1.355670 4.073099 3.684500 3.622580 32 H 7.992793 6.875013 6.525106 4.707907 3.122795 33 H 6.729537 3.346534 4.852780 4.245522 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236112 35 H 2.858916 2.265074 6.244359 3.361191 4.105571 36 H 2.451072 7.214320 10.600180 6.001776 6.792884 37 H 4.426913 8.677553 11.295245 6.500012 7.202543 38 H 6.776695 10.749517 12.580612 7.893528 8.701432 39 H 7.115673 9.692864 9.658486 5.725152 7.416452 40 H 4.911195 7.321493 7.915236 3.567410 5.592555 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887208 4.508559 2.599714 5.991348 6.008798 43 H 7.368379 2.559783 4.514116 5.766954 5.365656 44 H 4.108950 2.313026 6.127863 3.364893 2.072417 45 H 3.472619 3.844580 6.735666 2.717854 2.046437 46 H 4.221858 4.646649 5.538275 2.603945 5.144015 47 H 3.518551 4.379375 6.626895 3.933197 5.938422 48 H 4.646044 3.475289 4.927547 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428094 6.389154 0.000000 9 N 9.080919 11.158426 7.616915 0.000000 10 C 1.321595 1.358164 5.708391 9.846297 0.000000 11 C 2.203408 1.322025 5.621243 11.238250 2.086595 12 C 2.430439 3.594993 3.343565 9.958886 3.466709 13 C 3.268514 4.342281 2.936267 9.932653 4.233654 14 C 4.599200 5.839066 2.466996 10.019265 5.690944 15 C 5.704367 6.833220 3.156384 10.327386 6.707125 16 C 4.710077 6.397480 1.304278 8.879969 5.967639 17 C 5.995492 8.000930 2.305009 7.760191 7.315961 18 C 5.206152 7.320044 1.376169 6.856137 6.510296 19 C 8.151405 10.288464 6.471241 1.163345 9.003708 20 C 5.573508 7.803295 2.454857 5.389480 6.795825 21 C 6.460455 8.717507 3.724407 4.831534 7.646266 22 C 7.173298 9.427712 4.867729 3.509034 8.248535 23 C 7.104967 9.308410 5.075075 2.592286 8.078921 24 C 6.306513 8.455414 4.238822 3.509326 7.274774 25 C 5.490401 7.664132 2.858258 4.832229 6.592986 26 C 3.957612 4.230524 4.394418 11.253339 4.541632 27 C 4.286466 4.257659 5.157168 11.402658 4.592790 28 C 5.350701 4.781391 6.512093 12.711649 5.402989 29 C 6.051358 5.254555 7.186048 13.809899 6.095204 30 C 5.823449 5.228173 6.663108 13.695454 6.055946 31 C 4.846469 4.735921 5.331370 12.482963 5.329572 32 H 2.100616 2.150656 6.333968 9.546236 1.081663 33 H 3.230938 2.150396 6.103628 12.181247 3.146719 34 H 3.242452 4.990833 1.872161 8.084275 4.356849 35 H 5.084437 6.085364 3.317765 10.924915 6.119027 36 H 6.859385 8.892612 3.348997 7.722076 8.169207 37 H 6.822586 9.040811 4.065991 5.637480 8.038274 38 H 7.993639 10.234044 5.828128 3.490047 9.040050 39 H 6.579167 8.605082 4.881075 3.490968 7.419640 40 H 5.108979 7.160998 2.511431 5.648299 6.179036 41 H 4.072605 4.328647 4.902460 10.587076 4.387703 42 H 6.988539 5.960140 8.262370 14.807792 6.902698 43 H 6.628552 5.918222 7.425753 14.614157 6.840084 44 H 3.262609 3.967644 4.052718 10.891572 4.125043 45 H 2.527144 4.201040 2.745387 9.134486 3.762454 46 H 5.590974 6.852764 2.959198 9.580329 6.575517 47 H 6.617593 7.836833 3.472900 10.541603 7.684864 48 H 6.029049 6.810065 4.157567 11.271056 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162605 4.732611 4.781331 3.914692 4.691865 18 C 6.619179 4.331636 4.226598 3.661970 4.345315 19 C 10.280062 8.883224 8.850714 8.889017 9.228088 20 C 7.320544 5.299247 5.225587 4.916119 5.463734 21 C 8.294836 6.323215 6.462136 6.129664 6.763790 22 C 9.166013 7.399226 7.522833 7.323896 7.872011 23 C 9.168663 7.597677 7.555122 7.514636 7.902947 24 C 8.297199 6.772479 6.532924 6.569593 6.831156 25 C 7.331001 5.582350 5.284282 5.209800 5.523554 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557231 3.558728 2.529371 3.631774 3.688151 28 C 4.185277 4.691547 3.804255 4.784204 4.697730 29 C 4.494300 5.048774 4.347008 5.135729 5.138230 30 C 4.200957 4.366715 3.844401 4.425721 4.666322 31 C 3.552299 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552468 33 H 1.080664 2.847655 3.526309 4.801459 5.821278 34 H 4.363975 2.663330 1.921356 2.472349 3.049193 35 H 4.863306 2.745129 2.170150 1.093048 2.158217 36 H 8.080991 5.685919 5.840156 4.953272 5.697678 37 H 8.534415 6.468459 6.753676 6.299219 7.052525 38 H 9.997463 8.253899 8.482755 8.257866 8.857808 39 H 8.553828 7.242112 6.880427 7.045115 7.164636 40 H 6.797477 5.117068 4.578747 4.582206 4.736054 41 H 3.863165 3.802519 2.722929 3.875169 3.838197 42 H 5.318318 6.093918 5.431328 6.189493 6.109575 43 H 4.864500 5.049448 4.694522 5.099555 5.379723 44 H 2.728039 1.090511 2.193497 2.811288 4.225928 45 H 3.309928 1.091117 2.181710 2.753122 4.188107 46 H 5.988118 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507581 2.172296 1.092948 48 H 5.768989 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202180 6.705161 27 C 4.868799 7.214355 6.516003 10.419264 7.308581 28 C 6.129118 8.515602 7.875304 11.751341 8.693169 29 C 6.577128 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201850 7.933825 12.641747 9.044877 31 C 4.513985 6.830117 6.574570 11.406492 7.713097 32 H 6.758231 7.926050 7.030352 8.799397 7.104494 33 H 5.676929 7.564175 7.156229 11.192544 8.008410 34 H 2.412850 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077651 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236388 9.647092 6.839884 42 H 7.644924 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765631 8.639022 13.542160 9.826066 44 H 3.359451 5.080229 4.953282 9.799770 6.063456 45 H 2.558979 3.872414 3.486078 8.044666 4.415514 46 H 2.756285 4.797813 4.168872 8.518039 5.050295 47 H 2.702955 4.532699 4.421027 9.433046 5.596884 48 H 3.435156 5.726857 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968030 8.999716 8.949291 7.849512 6.649636 27 C 8.627084 9.520712 9.268771 8.057582 6.989303 28 C 10.013382 10.905021 10.627663 9.395693 8.354504 29 C 10.780249 11.773023 11.622379 10.444198 9.319620 30 C 10.267456 11.363586 11.376932 10.291427 9.073736 31 C 8.911877 10.034651 10.110803 9.076653 7.824028 32 H 7.864049 8.295946 8.019464 7.269384 6.781785 33 H 9.012493 9.970230 10.029849 9.139216 8.090627 34 H 5.029983 5.920668 5.768063 4.661269 3.470927 35 H 6.797940 8.064090 8.383668 7.524511 6.151333 36 H 2.940041 4.261529 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174442 8.951741 8.568085 7.305832 6.341275 42 H 11.858819 12.839135 12.658992 11.461002 10.359975 43 H 11.003264 12.152272 12.248430 11.207983 9.956724 44 H 7.009027 8.164339 8.484997 7.726754 6.498030 45 H 5.334270 6.431825 6.740006 6.042427 4.861758 46 H 6.414793 7.393731 7.255762 6.089312 4.861985 47 H 6.811163 7.960484 8.092406 7.110132 5.798312 48 H 7.818126 8.910500 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507762 5.412807 6.188400 6.973823 7.048256 33 H 3.029098 3.507977 3.875464 3.858542 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009089 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272379 9.073475 10.446851 11.099633 10.461883 38 H 9.975331 10.539751 11.925046 12.764323 12.310590 39 H 8.075402 8.097079 9.379272 10.520265 10.510321 40 H 5.840396 6.067573 7.410625 8.422303 8.265248 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739274 3.977385 4.907722 4.960112 4.030728 45 H 3.453170 4.465136 5.683972 6.108590 5.413745 46 H 3.330048 3.685520 4.786146 5.491313 5.257804 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207613 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364383 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428309 4.984734 4.935575 0.000000 35 H 2.822147 7.099982 4.714188 3.478507 0.000000 36 H 7.829287 8.731079 8.488421 5.171716 5.219331 37 H 9.082423 8.324473 9.186724 5.558871 6.815404 38 H 10.966869 9.044811 10.806486 6.942930 8.936760 39 H 9.374398 7.322501 9.420380 4.961583 8.060693 40 H 7.073841 6.434599 7.515178 2.703147 5.604243 41 H 3.371245 5.057954 4.093002 3.176182 4.531400 42 H 3.392061 7.731023 4.620602 6.934213 6.071463 43 H 2.137768 7.852753 3.940803 6.552824 4.572769 44 H 2.797192 5.163291 2.684540 3.641788 2.565126 45 H 4.096350 4.613395 3.793150 2.552760 3.055529 46 H 4.260152 7.309916 6.158314 2.615793 3.063792 47 H 4.433395 8.529697 6.745955 3.862672 2.517371 48 H 3.079702 7.765083 5.621472 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732144 9.991795 7.243510 5.377675 42 H 11.087140 12.184157 13.834916 11.494841 9.443035 43 H 9.714821 11.114482 13.068568 11.478655 9.188323 44 H 5.966155 7.011631 8.965311 8.253360 6.074646 45 H 4.771187 5.428183 7.243889 6.627322 4.575092 46 H 5.814048 6.860937 8.424833 6.308776 3.967849 47 H 5.432719 7.011897 8.900539 7.515429 5.117067 48 H 6.732093 8.111673 9.907495 8.018152 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465410 5.956718 4.509643 0.000000 45 H 4.539709 7.164216 6.067577 1.773178 0.000000 46 H 3.523864 6.455239 6.092840 4.758836 4.400456 47 H 4.916997 6.925787 6.014494 4.911576 4.844840 48 H 3.563058 5.188498 4.586300 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715447088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171387805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000003 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3029 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1715 1447. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000226 -0.000003009 -0.000001935 2 9 -0.000000511 -0.000001590 -0.000000884 3 9 0.000002079 0.000002638 0.000001312 4 8 0.000000634 0.000000729 0.000000504 5 7 -0.000001938 0.000000783 0.000000843 6 7 -0.000002365 0.000001495 0.000001235 7 7 -0.000002912 0.000002359 0.000001874 8 7 0.000000447 -0.000000866 -0.000000670 9 7 0.000000166 0.000001940 0.000001260 10 6 -0.000002682 0.000002111 0.000002084 11 6 -0.000002405 0.000000910 0.000001019 12 6 -0.000001377 -0.000000276 0.000000077 13 6 0.000000071 -0.000000170 -0.000000146 14 6 0.000000757 -0.000001257 -0.000000969 15 6 0.000002299 -0.000001210 -0.000001196 16 6 0.000000399 -0.000001595 -0.000001066 17 6 -0.000000329 -0.000002573 -0.000001516 18 6 0.000000040 -0.000001393 -0.000000952 19 6 -0.000000071 0.000001466 0.000000733 20 6 0.000000026 -0.000000692 -0.000000486 21 6 -0.000000657 -0.000001119 -0.000000473 22 6 -0.000000674 -0.000000392 -0.000000144 23 6 0.000000168 0.000000657 0.000000413 24 6 0.000000795 0.000001082 0.000000636 25 6 0.000000788 0.000000412 0.000000146 26 6 0.000000515 0.000000199 0.000000003 27 6 0.000001083 0.000001284 0.000000663 28 6 0.000001572 0.000001570 0.000000687 29 6 0.000001100 0.000000872 0.000000357 30 6 0.000000389 -0.000000193 -0.000000200 31 6 0.000000265 -0.000000564 -0.000000336 32 1 -0.000002956 0.000003071 0.000002525 33 1 -0.000002258 0.000000673 0.000000866 34 1 0.000000548 0.000000515 0.000000125 35 1 0.000000362 -0.000001984 -0.000001312 36 1 -0.000000744 -0.000003146 -0.000001872 37 1 -0.000001313 -0.000001904 -0.000000965 38 1 -0.000001246 -0.000000699 -0.000000240 39 1 0.000001363 0.000001942 0.000000966 40 1 0.000001337 0.000000699 0.000000210 41 1 0.000001458 0.000001854 0.000000899 42 1 0.000001375 0.000001160 0.000000468 43 1 0.000000166 -0.000000798 -0.000000551 44 1 -0.000001825 -0.000001013 -0.000000302 45 1 -0.000001717 -0.000000684 -0.000000141 46 1 0.000002689 -0.000000420 -0.000000768 47 1 0.000002725 -0.000001916 -0.000001718 48 1 0.000002592 -0.000000958 -0.000001066 ------------------------------------------------------------------- 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 0.000000173 RMS 0.000000040 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= 3.05D-11 DEPred=-5.34D-12 R=-5.71D+00 Trust test=-5.71D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.78204171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -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=-1.167768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984127 6.706137 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463395 9.476724 0.053991 4 8 0 1.049183 8.394205 4.507036 5 7 0 1.083142 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925219 7 7 0 2.701531 12.489221 4.454503 8 7 0 -0.529407 7.361513 6.476528 9 7 0 3.815046 4.264653 11.912757 10 6 0 3.051156 11.699287 5.502538 11 6 0 1.454765 12.114418 4.224616 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376578 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201431 7.296644 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736828 11.211173 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857294 5.853077 10.892010 23 6 0 2.034609 5.316328 10.349437 24 6 0 2.251968 5.351358 8.964669 25 6 0 1.295250 5.915034 8.134225 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350279 9.800750 0.738564 29 6 0 0.393804 10.599931 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024238 11.735297 5.973506 33 1 0 0.793901 12.501138 3.462028 34 1 0 0.850296 7.942221 5.352174 35 1 0 -2.242560 8.956609 4.125286 36 1 0 -2.739560 7.104299 8.979496 37 1 0 -0.985712 6.851967 10.484577 38 1 0 0.697500 5.832641 11.965093 39 1 0 3.163994 4.935050 8.549193 40 1 0 1.454701 5.937312 7.061545 41 1 0 1.972474 8.706361 2.480772 42 1 0 0.542964 10.955974 -0.885306 43 1 0 -1.530239 11.547966 0.425598 44 1 0 -0.974818 11.057159 4.873905 45 1 0 -0.276674 10.078847 6.177615 46 1 0 -0.498257 6.482903 3.650939 47 1 0 -2.273624 6.494581 3.601255 48 1 0 -1.346446 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414150 3.858399 5.491499 2.827682 0.000000 6 N 5.917562 5.159566 6.045909 3.047688 1.349144 7 N 7.604055 5.269164 5.338197 4.416126 2.190411 8 N 2.553796 5.229275 7.394590 2.727141 4.351248 9 N 9.344871 12.619550 13.023939 8.918963 10.073597 10 C 7.198115 5.800827 5.913705 3.990300 2.080796 11 C 6.559110 3.966585 5.036752 3.752899 1.344753 12 C 4.052500 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900301 2.441640 3.831593 15 C 3.744790 3.803043 5.648896 2.946743 5.025111 16 C 1.735309 4.200126 7.172804 2.922510 4.250359 17 C 1.714952 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310324 8.754660 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076839 20 C 3.979980 7.583739 9.424505 4.683723 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959429 22 C 6.075093 9.888163 11.540062 6.874739 7.861840 23 C 6.759628 10.151786 11.112559 6.676679 7.915311 24 C 6.290320 9.249854 9.821585 5.529566 7.076161 25 C 4.973020 7.936081 8.907322 4.400379 6.065006 26 C 5.254783 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571973 29 C 7.848388 3.620348 2.355913 4.946493 5.046132 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593852 1.355670 4.073099 3.684500 3.622594 32 H 7.992774 6.875036 6.525185 4.707907 3.122795 33 H 6.729565 3.346562 4.852732 4.245482 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236095 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600178 6.001777 6.792884 37 H 4.426912 8.677563 11.295256 6.500022 7.202552 38 H 6.776694 10.749523 12.580623 7.893535 8.701429 39 H 7.115675 9.692853 9.658474 5.725139 7.416402 40 H 4.911198 7.321483 7.915221 3.567391 5.592506 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991350 6.008820 43 H 7.368382 2.559783 4.514116 5.766954 5.365676 44 H 4.108975 2.313021 6.127859 3.364892 2.072418 45 H 3.472620 3.844569 6.735674 2.717858 2.046436 46 H 4.221851 4.646649 5.538266 2.603949 5.144011 47 H 3.518539 4.379377 6.626886 3.933200 5.938421 48 H 4.646038 3.475290 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389126 0.000000 9 N 9.080875 11.158360 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846229 0.000000 11 C 2.203407 1.322025 5.621224 11.238205 2.086596 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342277 2.936266 9.932652 4.233659 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704373 6.833217 3.156387 10.327392 6.707128 16 C 4.710060 6.397470 1.304278 8.879969 5.967623 17 C 5.995467 8.000921 2.305009 7.760191 7.315937 18 C 5.206122 7.320020 1.376169 6.856137 6.510262 19 C 8.151361 10.288400 6.471241 1.163345 9.003643 20 C 5.573471 7.803257 2.454857 5.389480 6.795779 21 C 6.460428 8.717483 3.724408 4.831533 7.646231 22 C 7.173266 9.427678 4.867730 3.509034 8.248492 23 C 7.104924 9.308353 5.075075 2.592286 8.078860 24 C 6.306460 8.455341 4.238822 3.509326 7.274700 25 C 5.490349 7.664066 2.858257 4.832229 6.592918 26 C 3.957640 4.230537 4.394417 11.253338 4.541659 27 C 4.286509 4.257672 5.157166 11.402658 4.592829 28 C 5.350750 4.781418 6.512091 12.711650 5.403043 29 C 6.051404 5.254595 7.186046 13.809899 6.095259 30 C 5.823484 5.228215 6.663107 13.695453 6.055993 31 C 4.846495 4.735951 5.331369 12.482961 5.329605 32 H 2.100616 2.150657 6.333933 9.546151 1.081664 33 H 3.230938 2.150396 6.103614 12.181208 3.146720 34 H 3.242442 4.990801 1.872158 8.084275 4.356827 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859359 8.892605 3.348997 7.722077 8.169183 37 H 6.822570 9.040807 4.065994 5.637479 8.038254 38 H 7.993614 10.234019 5.828129 3.490046 9.040014 39 H 6.579106 8.604991 4.881073 3.490969 7.419552 40 H 5.108920 7.160919 2.511430 5.648299 6.178959 41 H 4.072648 4.328645 4.902458 10.587077 4.387736 42 H 6.988588 5.960186 8.262368 14.807792 6.902759 43 H 6.628585 5.918269 7.425753 14.614155 6.840131 44 H 3.262604 3.967649 4.052726 10.891574 4.125042 45 H 2.527134 4.201039 2.745383 9.134488 3.762447 46 H 5.590981 6.852753 2.959203 9.580337 6.575517 47 H 6.617593 7.836831 3.472904 10.541611 7.684864 48 H 6.029064 6.810071 4.157570 11.271064 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732619 4.781334 3.914692 4.691861 18 C 6.619167 4.331640 4.226599 3.661970 4.345315 19 C 10.280020 8.883220 8.850713 8.889018 9.228094 20 C 7.320521 5.299247 5.225587 4.916119 5.463736 21 C 8.294830 6.323226 6.462143 6.129666 6.763791 22 C 9.165997 7.399234 7.522838 7.323898 7.872013 23 C 9.168625 7.597674 7.555122 7.514637 7.902952 24 C 8.297145 6.772467 6.532917 6.569593 6.831164 25 C 7.330952 5.582337 5.284275 5.209799 5.523561 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558731 2.529371 3.631771 3.688146 28 C 4.185276 4.691551 3.804255 4.784201 4.697723 29 C 4.494313 5.048776 4.347008 5.135726 5.138225 30 C 4.200979 4.366716 3.844401 4.425719 4.666319 31 C 3.552315 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157570 6.595696 7.552475 33 H 1.080664 2.847656 3.526291 4.801457 5.821265 34 H 4.363943 2.663326 1.921355 2.472348 3.049197 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080999 5.685928 5.840159 4.953271 5.697672 37 H 8.534427 6.468480 6.753689 6.299222 7.052523 38 H 9.997457 8.253912 8.482763 8.257869 8.857808 39 H 8.553758 7.242092 6.880416 7.045114 7.164646 40 H 6.797412 5.117046 4.578733 4.582205 4.736066 41 H 3.863142 3.802523 2.722930 3.875166 3.838191 42 H 5.318333 6.093920 5.431328 6.189490 6.109568 43 H 4.864530 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753115 4.188103 46 H 5.988102 4.210845 2.772348 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524010 12.809455 9.495017 30 C 5.864771 8.201852 7.933825 12.641746 9.044877 31 C 4.513985 6.830120 6.574571 11.406491 7.713097 32 H 6.758210 7.926014 7.030309 8.799314 7.104437 33 H 5.676930 7.564192 7.156227 11.192509 8.008396 34 H 2.412849 4.131836 3.108616 7.020928 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236387 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824591 10.567639 43 H 6.510054 8.765634 8.639022 13.542159 9.826066 44 H 3.359464 5.080251 4.953296 9.799773 6.063466 45 H 2.558973 3.872418 3.486080 8.044669 4.415516 46 H 2.756285 4.797809 4.168873 8.518047 5.050299 47 H 2.702954 4.532691 4.421025 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949290 7.849506 6.649629 27 C 8.627091 9.520718 9.268771 8.057575 6.989296 28 C 10.013388 10.905027 10.627663 9.395686 8.354496 29 C 10.780255 11.773028 11.622379 10.444191 9.319613 30 C 10.267462 11.363591 11.376931 10.291421 9.073729 31 C 8.911883 10.034655 10.110802 9.076647 7.824021 32 H 7.863999 8.295886 8.019387 7.269297 6.781707 33 H 9.012497 9.970224 10.029819 9.139167 8.090584 34 H 5.029988 5.920671 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568085 7.305825 6.341267 42 H 11.858825 12.839140 12.658991 11.460995 10.359968 43 H 11.003270 12.152277 12.248430 11.207977 9.956718 44 H 7.009047 8.164355 8.485001 7.726749 6.498026 45 H 5.334284 6.431837 6.740008 6.042420 4.861749 46 H 6.414794 7.393734 7.255769 6.089323 4.861995 47 H 6.811159 7.960482 8.092411 7.110144 5.798324 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507796 5.412859 6.188469 6.973891 7.048311 33 H 3.029073 3.507932 3.875424 3.858522 3.417126 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272391 9.073486 10.446863 11.099644 10.461894 38 H 9.975340 10.539760 11.925055 12.764332 12.310598 39 H 8.075391 8.097067 9.379260 10.520254 10.510310 40 H 5.840382 6.067557 7.410610 8.422289 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330046 3.685514 4.786138 5.491307 5.257801 47 H 4.009231 4.748972 5.679650 6.002522 5.433622 48 H 2.665100 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364421 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984715 4.935541 0.000000 35 H 2.822147 7.099985 4.714202 3.478506 0.000000 36 H 7.829290 8.731041 8.488444 5.171716 5.219331 37 H 9.082434 8.324438 9.186749 5.558880 6.815407 38 H 10.966876 9.044758 10.806491 6.942936 8.936761 39 H 9.374387 7.322401 9.420313 4.961573 8.060690 40 H 7.073829 6.434515 7.515118 2.703130 5.604241 41 H 3.371245 5.058002 4.092949 3.176184 4.531398 42 H 3.392061 7.731100 4.620585 6.934213 6.071461 43 H 2.137768 7.852807 3.940820 6.552823 4.572769 44 H 2.797186 5.163289 2.684556 3.641789 2.565134 45 H 4.096345 4.613386 3.793157 2.552760 3.055517 46 H 4.260151 7.309920 6.158289 2.615800 3.063792 47 H 4.433394 8.529698 6.745949 3.862675 2.517371 48 H 3.079701 7.765103 5.621457 3.717441 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732156 9.991805 7.243497 5.377658 42 H 11.087140 12.184168 13.834925 11.494829 9.443022 43 H 9.714823 11.114494 13.068576 11.478644 9.188313 44 H 5.966179 7.011662 8.965332 8.253347 6.074633 45 H 4.771192 5.428205 7.243906 6.627309 4.575074 46 H 5.814043 6.860935 8.424834 6.308790 3.967865 47 H 5.432709 7.011888 8.900535 7.515446 5.117086 48 H 6.732088 8.111672 9.907496 8.018162 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523857 6.455232 6.092838 4.758842 4.400455 47 H 4.916992 6.925780 6.014493 4.911584 4.844833 48 H 3.563053 5.188491 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716811671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172752685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000010 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000215 -0.000003028 -0.000001837 2 9 -0.000000462 -0.000001591 -0.000000983 3 9 0.000002200 0.000002631 0.000001250 4 8 0.000000605 0.000000812 0.000000189 5 7 -0.000002155 0.000000679 0.000000752 6 7 -0.000002074 0.000001383 0.000001330 7 7 -0.000002715 0.000002026 0.000001751 8 7 0.000000354 -0.000000892 -0.000000645 9 7 0.000000084 0.000001963 0.000001193 10 6 -0.000002802 0.000002389 0.000002040 11 6 -0.000002406 0.000001269 0.000001386 12 6 -0.000001435 -0.000000465 -0.000000026 13 6 0.000000214 -0.000000122 -0.000000136 14 6 0.000000752 -0.000001326 -0.000000943 15 6 0.000002294 -0.000001030 -0.000001059 16 6 0.000000350 -0.000001703 -0.000001134 17 6 -0.000000431 -0.000002513 -0.000001637 18 6 0.000000035 -0.000001409 -0.000000822 19 6 0.000000205 0.000001358 0.000000929 20 6 0.000000023 -0.000000668 -0.000000376 21 6 -0.000000749 -0.000001010 -0.000000659 22 6 -0.000000567 -0.000000450 -0.000000140 23 6 -0.000000016 0.000000709 0.000000490 24 6 0.000000778 0.000001088 0.000000511 25 6 0.000000766 0.000000373 0.000000082 26 6 0.000000494 0.000000173 0.000000062 27 6 0.000001274 0.000001243 0.000000528 28 6 0.000001305 0.000001613 0.000000879 29 6 0.000001167 0.000000882 0.000000304 30 6 0.000000524 -0.000000223 -0.000000220 31 6 0.000000025 -0.000000491 -0.000000355 32 1 -0.000003015 0.000003052 0.000002453 33 1 -0.000002309 0.000000729 0.000000857 34 1 0.000000592 0.000000354 0.000000291 35 1 0.000000343 -0.000001981 -0.000001341 36 1 -0.000000644 -0.000003162 -0.000001868 37 1 -0.000001296 -0.000001883 -0.000000980 38 1 -0.000001233 -0.000000690 -0.000000210 39 1 0.000001372 0.000001911 0.000000987 40 1 0.000001311 0.000000713 0.000000200 41 1 0.000001451 0.000001845 0.000000927 42 1 0.000001359 0.000001154 0.000000511 43 1 0.000000142 -0.000000807 -0.000000532 44 1 -0.000001852 -0.000001025 -0.000000343 45 1 -0.000001699 -0.000000547 -0.000000052 46 1 0.000002728 -0.000000436 -0.000000769 47 1 0.000002726 -0.000001947 -0.000001737 48 1 0.000002603 -0.000000952 -0.000001096 ------------------------------------------------------------------- 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 0.000000150 RMS 0.000000039 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= -3.00D-11 DEPred=-1.17D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.65838986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.411808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984133 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463413 9.476738 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083135 11.159730 5.095709 6 7 0 2.108408 10.875179 5.925188 7 7 0 2.701501 12.489249 4.454482 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815039 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502499 11 6 0 1.454733 12.114442 4.224617 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089841 6.417462 10.052388 22 6 0 0.857300 5.853089 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251953 5.351329 8.964668 25 6 0 1.295237 5.915008 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203453 9.323688 2.033173 28 6 0 1.350293 9.800757 0.738575 29 6 0 0.393818 10.599937 0.128340 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735314 5.973448 33 1 0 0.793850 12.501168 3.462048 34 1 0 0.850298 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739557 7.104310 8.979502 37 1 0 -0.985695 6.852000 10.484582 38 1 0 0.697514 5.832668 11.965098 39 1 0 3.163970 4.935004 8.549191 40 1 0 1.454680 5.937273 7.061543 41 1 0 1.972484 8.706366 2.480782 42 1 0 0.542981 10.955983 -0.885296 43 1 0 -1.530230 11.547964 0.425600 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414146 3.858391 5.491484 2.827692 0.000000 6 N 5.917574 5.159557 6.045862 3.047682 1.349144 7 N 7.604051 5.269143 5.338174 4.416146 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619551 13.023934 8.918962 10.073616 10 C 7.198123 5.800811 5.913655 3.990304 2.080796 11 C 6.559099 3.966567 5.036756 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441640 3.831594 15 C 3.744796 3.803041 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310324 8.754661 4.026180 5.293014 19 C 8.184145 11.505256 12.134858 7.886120 9.076858 20 C 3.979980 7.583739 9.424505 4.683723 5.987630 21 C 4.700483 8.667655 10.763174 5.996313 6.959428 22 C 6.075093 9.888159 11.540054 6.874733 7.861843 23 C 6.759627 10.151787 11.112556 6.676678 7.915329 24 C 6.290319 9.249860 9.821589 5.529572 7.076192 25 C 4.973019 7.936086 8.907327 4.400387 6.065036 26 C 5.254782 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647217 3.572765 28 C 7.602479 4.082177 1.346351 4.033657 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046115 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622583 32 H 7.992789 6.875019 6.525117 4.707906 3.122795 33 H 6.729543 3.346542 4.852769 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265075 6.244359 3.361191 4.105572 36 H 2.451072 7.214322 10.600179 6.001776 6.792883 37 H 4.426913 8.677553 11.295243 6.500011 7.202538 38 H 6.776695 10.749516 12.580610 7.893526 8.701425 39 H 7.115673 9.692863 9.658483 5.725150 7.416443 40 H 4.911195 7.321493 7.915234 3.567409 5.592549 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887210 4.508559 2.599714 5.991348 6.008801 43 H 7.368381 2.559783 4.514116 5.766953 5.365660 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472619 3.844578 6.735667 2.717856 2.046437 46 H 4.221857 4.646648 5.538274 2.603945 5.144014 47 H 3.518549 4.379375 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927547 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389147 0.000000 9 N 9.080905 11.158408 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846278 0.000000 11 C 2.203407 1.322025 5.621239 11.238237 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268515 4.342280 2.936266 9.932651 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704368 6.833219 3.156384 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995486 8.000927 2.305009 7.760191 7.315955 18 C 5.206144 7.320038 1.376169 6.856137 6.510288 19 C 8.151391 10.288446 6.471240 1.163345 9.003690 20 C 5.573498 7.803285 2.454857 5.389480 6.795813 21 C 6.460443 8.717496 3.724406 4.831534 7.646253 22 C 7.173285 9.427698 4.867729 3.509034 8.248519 23 C 7.104955 9.308394 5.075075 2.592286 8.078904 24 C 6.306502 8.455398 4.238822 3.509326 7.274758 25 C 5.490390 7.664119 2.858258 4.832229 6.592972 26 C 3.957616 4.230526 4.394418 11.253337 4.541637 27 C 4.286473 4.257660 5.157168 11.402655 4.592795 28 C 5.350708 4.781393 6.512092 12.711646 5.402997 29 C 6.051365 5.254561 7.186048 13.809897 6.095213 30 C 5.823455 5.228181 6.663108 13.695451 6.055955 31 C 4.846474 4.735927 5.331370 12.482961 5.329579 32 H 2.100616 2.150656 6.333960 9.546212 1.081664 33 H 3.230938 2.150395 6.103625 12.181236 3.146719 34 H 3.242449 4.990825 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859378 8.892609 3.348997 7.722076 8.169201 37 H 6.822575 9.040802 4.065991 5.637480 8.038261 38 H 7.993626 10.234030 5.828127 3.490047 9.040033 39 H 6.579156 8.605065 4.881075 3.490968 7.419623 40 H 5.108971 7.160986 2.511432 5.648299 6.179024 41 H 4.072610 4.328644 4.902459 10.587073 4.387707 42 H 6.988547 5.960147 8.262370 14.807789 6.902708 43 H 6.628559 5.918231 7.425753 14.614155 6.840093 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527142 4.201040 2.745386 9.134485 3.762453 46 H 5.590975 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684863 48 H 6.029051 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732612 4.781331 3.914692 4.691865 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280049 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225586 4.916119 5.463735 21 C 8.294830 6.323214 6.462135 6.129664 6.763791 22 C 9.166004 7.399225 7.522832 7.323896 7.872012 23 C 9.168652 7.597675 7.555121 7.514636 7.902948 24 C 8.297188 6.772477 6.532923 6.569593 6.831158 25 C 7.330992 5.582348 5.284281 5.209800 5.523555 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185276 4.691547 3.804255 4.784204 4.697730 29 C 4.494302 5.048774 4.347008 5.135729 5.138230 30 C 4.200962 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092131 2.557080 3.118732 3.625147 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526306 4.801460 5.821276 34 H 4.363968 2.663329 1.921356 2.472349 3.049194 35 H 4.863309 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534410 6.468458 6.753676 6.299218 7.052526 38 H 9.997455 8.253897 8.482754 8.257866 8.857809 39 H 8.553816 7.242110 6.880426 7.045115 7.164638 40 H 6.797467 5.117067 4.578747 4.582206 4.736056 41 H 3.863159 3.802519 2.722929 3.875169 3.838197 42 H 5.318320 6.093917 5.431328 6.189493 6.109575 43 H 4.864507 5.049447 4.694522 5.099556 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942872 3.760026 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202178 6.705160 27 C 4.868799 7.214355 6.516002 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524011 12.809453 9.495017 30 C 5.864772 8.201851 7.933825 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713097 32 H 6.758226 7.926041 7.030341 8.799374 7.104479 33 H 5.676930 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510055 8.765633 8.639022 13.542158 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558978 3.872415 3.486078 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999715 8.949289 7.849511 6.649635 27 C 8.627083 9.520710 9.268769 8.057580 6.989302 28 C 10.013380 10.905019 10.627661 9.395691 8.354502 29 C 10.780248 11.773021 11.622377 10.444196 9.319618 30 C 10.267456 11.363585 11.376930 10.291426 9.073735 31 C 8.911876 10.034650 10.110802 9.076652 7.824027 32 H 7.864032 8.295926 8.019443 7.269365 6.781769 33 H 9.012490 9.970224 10.029840 9.139206 8.090619 34 H 5.029982 5.920666 5.768062 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568082 7.305830 6.341273 42 H 11.858818 12.839133 12.658989 11.461000 10.359974 43 H 11.003263 12.152271 12.248429 11.207982 9.956723 44 H 7.009029 8.164340 8.484997 7.726754 6.498031 45 H 5.334270 6.431825 6.740006 6.042427 4.861758 46 H 6.414794 7.393733 7.255764 6.089315 4.861987 47 H 6.811164 7.960485 8.092408 7.110135 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412815 6.188410 6.973834 7.048266 33 H 3.029094 3.507968 3.875456 3.858538 3.417125 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272378 9.073473 10.446850 11.099632 10.461882 38 H 9.975330 10.539749 11.925044 12.764322 12.310588 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422301 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428309 4.984729 4.935569 0.000000 35 H 2.822148 7.099982 4.714191 3.478507 0.000000 36 H 7.829288 8.731069 8.488424 5.171716 5.219332 37 H 9.082422 8.324457 9.186722 5.558870 6.815403 38 H 10.966867 9.044790 10.806481 6.942929 8.936759 39 H 9.374396 7.322482 9.420368 4.961582 8.060692 40 H 7.073840 6.434585 7.515170 2.703146 5.604243 41 H 3.371245 5.057959 4.092992 3.176182 4.531400 42 H 3.392061 7.731036 4.620599 6.934213 6.071464 43 H 2.137768 7.852763 3.940807 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309915 6.158309 2.615795 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079701 7.765086 5.621470 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991793 7.243507 5.377673 42 H 11.087141 12.184156 13.834914 11.494839 9.443034 43 H 9.714822 11.114482 13.068567 11.478653 9.188323 44 H 5.966161 7.011633 8.965312 8.253359 6.074647 45 H 4.771187 5.428182 7.243888 6.627322 4.575093 46 H 5.814048 6.860938 8.424835 6.308779 3.967852 47 H 5.432718 7.011898 8.900541 7.515432 5.117069 48 H 6.732093 8.111674 9.907496 8.018154 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509640 0.000000 45 H 4.539711 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563058 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717065444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173006161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2209 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1314. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000250 -0.000002998 -0.000001930 2 9 -0.000000518 -0.000001586 -0.000000870 3 9 0.000002061 0.000002641 0.000001326 4 8 0.000000617 0.000000713 0.000000522 5 7 -0.000001907 0.000000672 0.000000917 6 7 -0.000002437 0.000001527 0.000001258 7 7 -0.000002846 0.000002348 0.000001987 8 7 0.000000466 -0.000000881 -0.000000620 9 7 0.000000119 0.000001969 0.000001223 10 6 -0.000002670 0.000002149 0.000001939 11 6 -0.000002400 0.000000958 0.000000986 12 6 -0.000001378 -0.000000223 0.000000088 13 6 0.000000084 -0.000000200 -0.000000122 14 6 0.000000758 -0.000001270 -0.000000987 15 6 0.000002297 -0.000001222 -0.000001222 16 6 0.000000428 -0.000001564 -0.000001050 17 6 -0.000000298 -0.000002586 -0.000001486 18 6 0.000000040 -0.000001383 -0.000001001 19 6 0.000000209 0.000001296 0.000000974 20 6 0.000000017 -0.000000696 -0.000000487 21 6 -0.000000675 -0.000001103 -0.000000517 22 6 -0.000000869 -0.000000306 -0.000000075 23 6 0.000000089 0.000000703 0.000000327 24 6 0.000000818 0.000001100 0.000000435 25 6 0.000000734 0.000000443 0.000000134 26 6 0.000000502 0.000000200 -0.000000020 27 6 0.000001074 0.000001287 0.000000659 28 6 0.000001609 0.000001566 0.000000652 29 6 0.000001082 0.000000874 0.000000375 30 6 0.000000385 -0.000000190 -0.000000195 31 6 0.000000280 -0.000000580 -0.000000365 32 1 -0.000002986 0.000003059 0.000002520 33 1 -0.000002280 0.000000683 0.000000844 34 1 0.000000521 0.000000532 0.000000100 35 1 0.000000367 -0.000001983 -0.000001318 36 1 -0.000000750 -0.000003147 -0.000001888 37 1 -0.000001297 -0.000001920 -0.000000965 38 1 -0.000001233 -0.000000717 -0.000000203 39 1 0.000001400 0.000001927 0.000000976 40 1 0.000001346 0.000000699 0.000000230 41 1 0.000001461 0.000001853 0.000000900 42 1 0.000001379 0.000001159 0.000000464 43 1 0.000000171 -0.000000800 -0.000000549 44 1 -0.000001819 -0.000001027 -0.000000283 45 1 -0.000001717 -0.000000686 -0.000000138 46 1 0.000002696 -0.000000422 -0.000000765 47 1 0.000002729 -0.000001909 -0.000001715 48 1 0.000002593 -0.000000958 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000044 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -8.64D-12 DEPred=-9.41D-12 R= 9.18D-01 Trust test= 9.18D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.50721002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05382 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00002 -0.00002 -1.55482 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 -0.00000 -0.00000 3.14002 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D89 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00672 D92 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D95 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.330700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706137 2 9 0 -2.014575 10.796685 2.824241 3 9 0 2.463391 9.476721 0.053988 4 8 0 1.049183 8.394205 4.507035 5 7 0 1.083144 11.159722 5.095716 6 7 0 2.108395 10.875176 5.925223 7 7 0 2.701537 12.489216 4.454504 8 7 0 -0.529407 7.361515 6.476528 9 7 0 3.815047 4.264656 11.912758 10 6 0 3.051158 11.699284 5.502542 11 6 0 1.454771 12.114415 4.224615 12 6 0 -0.144500 10.404043 5.144505 13 6 0 -0.084156 9.167640 4.204675 14 6 0 -1.387674 8.321927 4.372470 15 6 0 -1.376579 7.099665 3.447252 16 6 0 -1.519660 7.874148 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736830 11.211173 20 6 0 0.111806 6.450762 8.664152 21 6 0 -0.089852 6.417441 10.052383 22 6 0 0.857290 5.853072 10.892009 23 6 0 2.034610 5.316330 10.349437 24 6 0 2.251972 5.351367 8.964670 25 6 0 1.295254 5.915041 8.134225 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323683 2.033163 28 6 0 1.350277 9.800748 0.738562 29 6 0 0.393802 10.599930 0.128331 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144982 32 1 0 4.024238 11.735293 5.973513 33 1 0 0.793909 12.501134 3.462025 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956611 4.125286 36 1 0 -2.739561 7.104297 8.979495 37 1 0 -0.985718 6.851955 10.484576 38 1 0 0.697494 5.832631 11.965092 39 1 0 3.164001 4.935064 8.549195 40 1 0 1.454707 5.937325 7.061546 41 1 0 1.972472 8.706359 2.480770 42 1 0 0.542961 10.955972 -0.885308 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974816 11.057161 4.873904 45 1 0 -0.276674 10.078848 6.177615 46 1 0 -0.498258 6.482904 3.650938 47 1 0 -2.273625 6.494582 3.601256 48 1 0 -1.346448 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414151 3.858400 5.491502 2.827681 0.000000 6 N 5.917561 5.159567 6.045916 3.047689 1.349144 7 N 7.604057 5.269168 5.338200 4.416123 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351246 9 N 9.344872 12.619550 13.023941 8.918964 10.073595 10 C 7.198115 5.800830 5.913712 3.990298 2.080796 11 C 6.559113 3.966588 5.036752 3.752895 1.344753 12 C 4.052502 3.005824 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900300 2.441639 3.831593 15 C 3.744789 3.803043 5.648894 2.946743 5.025110 16 C 1.735309 4.200126 7.172804 2.922510 4.250358 17 C 1.714952 6.302190 9.520447 4.940418 5.874493 18 C 2.541750 6.310325 8.754660 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886122 9.076837 20 C 3.979980 7.583739 9.424506 4.683724 5.987615 21 C 4.700482 8.667663 10.763185 5.996322 6.959433 22 C 6.075092 9.888165 11.540065 6.874742 7.861842 23 C 6.759628 10.151787 11.112560 6.676679 7.915309 24 C 6.290320 9.249853 9.821583 5.529564 7.076154 25 C 4.973021 7.936079 8.907319 4.400376 6.064998 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572777 28 C 7.602477 4.082177 1.346350 4.033659 4.571975 29 C 7.848388 3.620348 2.355913 4.946493 5.046134 30 C 6.926493 2.346925 3.614112 4.796913 4.628853 31 C 5.593852 1.355670 4.073099 3.684500 3.622596 32 H 7.992773 6.875039 6.525194 4.707906 3.122795 33 H 6.729569 3.346565 4.852727 4.245477 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236093 35 H 2.858916 2.265076 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600178 6.001778 6.792885 37 H 4.426912 8.677567 11.295261 6.500027 7.202559 38 H 6.776694 10.749526 12.580627 7.893539 8.701434 39 H 7.115675 9.692851 9.658470 5.725135 7.416391 40 H 4.911198 7.321480 7.915216 3.567386 5.592494 41 H 6.561699 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008823 43 H 7.368382 2.559783 4.514116 5.766954 5.365679 44 H 4.108979 2.313021 6.127859 3.364892 2.072419 45 H 3.472621 3.844568 6.735675 2.717858 2.046436 46 H 4.221850 4.646649 5.538263 2.603948 5.144010 47 H 3.518537 4.379378 6.626884 3.933200 5.938421 48 H 4.646037 3.475291 4.927536 3.337751 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428065 6.389123 0.000000 9 N 9.080871 11.158353 7.616916 0.000000 10 C 1.321595 1.358164 5.708357 9.846223 0.000000 11 C 2.203407 1.322025 5.621222 11.238201 2.086596 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268524 4.342277 2.936266 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690943 15 C 5.704374 6.833216 3.156388 10.327394 6.707128 16 C 4.710059 6.397469 1.304278 8.879970 5.967621 17 C 5.995466 8.000921 2.305009 7.760192 7.315936 18 C 5.206120 7.320018 1.376169 6.856138 6.510259 19 C 8.151357 10.288394 6.471242 1.163345 9.003636 20 C 5.573468 7.803253 2.454857 5.389481 6.795774 21 C 6.460429 8.717485 3.724409 4.831534 7.646232 22 C 7.173267 9.427678 4.867731 3.509034 8.248491 23 C 7.104920 9.308347 5.075075 2.592286 8.078853 24 C 6.306451 8.455329 4.238822 3.509326 7.274688 25 C 5.490339 7.664055 2.858257 4.832229 6.592906 26 C 3.957643 4.230538 4.394417 11.253339 4.541662 27 C 4.286514 4.257673 5.157166 11.402659 4.592834 28 C 5.350756 4.781421 6.512091 12.711651 5.403049 29 C 6.051409 5.254600 7.186046 13.809900 6.095266 30 C 5.823489 5.228220 6.663107 13.695453 6.055998 31 C 4.846498 4.735954 5.331369 12.482962 5.329609 32 H 2.100616 2.150657 6.333928 9.546142 1.081664 33 H 3.230938 2.150396 6.103613 12.181205 3.146720 34 H 3.242441 4.990797 1.872158 8.084276 4.356824 35 H 5.084436 6.085375 3.317765 10.924915 6.119031 36 H 6.859358 8.892606 3.348997 7.722078 8.169182 37 H 6.822576 9.040814 4.065995 5.637479 8.038260 38 H 7.993617 10.234023 5.828130 3.490046 9.040017 39 H 6.579094 8.604974 4.881073 3.490969 7.419535 40 H 5.108906 7.160903 2.511429 5.648299 6.178942 41 H 4.072653 4.328645 4.902458 10.587078 4.387740 42 H 6.988594 5.960191 8.262368 14.807794 6.902766 43 H 6.628589 5.918275 7.425753 14.614156 6.840136 44 H 3.262604 3.967650 4.052727 10.891575 4.125042 45 H 2.527132 4.201038 2.745382 9.134489 3.762446 46 H 5.590981 6.852750 2.959203 9.580339 6.575516 47 H 6.617593 7.836830 3.472904 10.541612 7.684863 48 H 6.029065 6.810071 4.157571 11.271065 6.880232 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324481 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413761 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732621 4.781335 3.914692 4.691860 18 C 6.619166 4.331641 4.226599 3.661971 4.345315 19 C 10.280016 8.883221 8.850714 8.889018 9.228095 20 C 7.320519 5.299248 5.225588 4.916120 5.463737 21 C 8.294833 6.323230 6.462145 6.129667 6.763790 22 C 9.165999 7.399238 7.522840 7.323899 7.872013 23 C 9.168622 7.597675 7.555122 7.514638 7.902953 24 C 8.297136 6.772464 6.532916 6.569593 6.831166 25 C 7.330943 5.582334 5.284273 5.209799 5.523563 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557219 3.558732 2.529371 3.631770 3.688145 28 C 4.185276 4.691552 3.804255 4.784201 4.697722 29 C 4.494315 5.048777 4.347008 5.135725 5.138223 30 C 4.200982 4.366716 3.844401 4.425719 4.666319 31 C 3.552317 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157571 6.595696 7.552475 33 H 1.080664 2.847656 3.526289 4.801457 5.821264 34 H 4.363940 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685931 5.840160 4.953271 5.697671 37 H 8.534435 6.468487 6.753693 6.299224 7.052522 38 H 9.997463 8.253918 8.482767 8.257870 8.857808 39 H 8.553744 7.242087 6.880413 7.045113 7.164649 40 H 6.797398 5.117038 4.578728 4.582204 4.736069 41 H 3.863140 3.802524 2.722930 3.875165 3.838190 42 H 5.318336 6.093921 5.431328 6.189489 6.109567 43 H 4.864533 5.049448 4.694522 5.099555 5.379720 44 H 2.728050 1.090511 2.193498 2.811298 4.225935 45 H 3.309931 1.091117 2.181709 2.753114 4.188103 46 H 5.988100 4.210845 2.772348 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129115 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758208 7.926012 7.030304 8.799305 7.104431 33 H 5.676931 7.564195 7.156227 11.192505 8.008395 34 H 2.412849 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765635 8.639023 13.542160 9.826066 44 H 3.359466 5.080254 4.953298 9.799774 6.063468 45 H 2.558973 3.872420 3.486081 8.044670 4.415517 46 H 2.756285 4.797808 4.168873 8.518049 5.050299 47 H 2.702953 4.532689 4.421025 9.433054 5.596885 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999724 8.949291 7.849504 6.649627 27 C 8.627093 9.520720 9.268772 8.057574 6.989293 28 C 10.013391 10.905029 10.627664 9.395685 8.354494 29 C 10.780257 11.773031 11.622379 10.444190 9.319611 30 C 10.267465 11.363593 11.376932 10.291419 9.073727 31 C 8.911885 10.034658 10.110803 9.076646 7.824020 32 H 7.863999 8.295884 8.019378 7.269282 6.781693 33 H 9.012501 9.970227 10.029816 9.139159 8.090576 34 H 5.029991 5.920674 5.768063 4.661261 3.470916 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174451 8.951750 8.568086 7.305823 6.341265 42 H 11.858828 12.839143 12.658992 11.460994 10.359966 43 H 11.003272 12.152279 12.248430 11.207976 9.956716 44 H 7.009052 8.164359 8.485002 7.726747 6.498024 45 H 5.334289 6.431841 6.740009 6.042417 4.861746 46 H 6.414793 7.393734 7.255770 6.089325 4.861997 47 H 6.811157 7.960481 8.092412 7.110146 5.798326 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507800 5.412865 6.188477 6.973899 7.048317 33 H 3.029071 3.507928 3.875420 3.858520 3.417126 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099649 10.461898 38 H 9.975344 10.539764 11.925059 12.764336 12.310602 39 H 8.075388 8.097064 9.379257 10.520250 10.510307 40 H 5.840378 6.067552 7.410605 8.422285 8.265232 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465142 5.683978 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679649 6.002521 5.433621 48 H 2.665099 3.207607 3.966962 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364426 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984713 4.935537 0.000000 35 H 2.822147 7.099985 4.714203 3.478505 0.000000 36 H 7.829291 8.731039 8.488448 5.171717 5.219331 37 H 9.082438 8.324442 9.186758 5.558883 6.815408 38 H 10.966880 9.044759 10.806497 6.942940 8.936762 39 H 9.374384 7.322381 9.420300 4.961570 8.060690 40 H 7.073825 6.434496 7.515105 2.703124 5.604240 41 H 3.371245 5.058007 4.092943 3.176184 4.531397 42 H 3.392061 7.731109 4.620584 6.934213 6.071460 43 H 2.137768 7.852813 3.940823 6.552823 4.572769 44 H 2.797186 5.163289 2.684558 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552761 3.055516 46 H 4.260150 7.309919 6.158285 2.615800 3.063792 47 H 4.433394 8.529698 6.745949 3.862675 2.517371 48 H 3.079700 7.765104 5.621456 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991809 7.243493 5.377653 42 H 11.087140 12.184173 13.834929 11.494826 9.443018 43 H 9.714824 11.114498 13.068580 11.478641 9.188309 44 H 5.966183 7.011670 8.965338 8.253342 6.074627 45 H 4.771194 5.428213 7.243912 6.627304 4.575067 46 H 5.814042 6.860934 8.424834 6.308793 3.967868 47 H 5.432707 7.011884 8.900533 7.515449 5.117090 48 H 6.732087 8.111672 9.907496 8.018164 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455231 6.092837 4.758843 4.400455 47 H 4.916990 6.925779 6.014492 4.911585 4.844832 48 H 3.563052 5.188489 4.586297 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716183985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172125064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -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 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 1606. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000188 -0.000003043 -0.000001835 2 9 -0.000000473 -0.000001593 -0.000000975 3 9 0.000002189 0.000002636 0.000001257 4 8 0.000000629 0.000000812 0.000000173 5 7 -0.000002194 0.000000740 0.000000690 6 7 -0.000002005 0.000001324 0.000001361 7 7 -0.000002779 0.000001955 0.000001769 8 7 0.000000383 -0.000000904 -0.000000647 9 7 0.000000081 0.000001966 0.000001186 10 6 -0.000002772 0.000002449 0.000002042 11 6 -0.000002383 0.000001321 0.000001352 12 6 -0.000001470 -0.000000518 -0.000000036 13 6 0.000000235 -0.000000108 -0.000000132 14 6 0.000000738 -0.000001331 -0.000000934 15 6 0.000002301 -0.000001032 -0.000001044 16 6 0.000000302 -0.000001691 -0.000001172 17 6 -0.000000452 -0.000002507 -0.000001648 18 6 0.000000014 -0.000001405 -0.000000796 19 6 0.000000154 0.000001388 0.000000890 20 6 0.000000033 -0.000000678 -0.000000353 21 6 -0.000000730 -0.000001018 -0.000000664 22 6 -0.000000506 -0.000000476 -0.000000161 23 6 -0.000000041 0.000000723 0.000000482 24 6 0.000000777 0.000001078 0.000000567 25 6 0.000000771 0.000000364 0.000000107 26 6 0.000000491 0.000000186 0.000000085 27 6 0.000001302 0.000001243 0.000000505 28 6 0.000001292 0.000001619 0.000000882 29 6 0.000001167 0.000000876 0.000000320 30 6 0.000000550 -0.000000232 -0.000000247 31 6 0.000000016 -0.000000469 -0.000000349 32 1 -0.000003016 0.000003047 0.000002457 33 1 -0.000002304 0.000000713 0.000000878 34 1 0.000000597 0.000000348 0.000000313 35 1 0.000000331 -0.000001975 -0.000001340 36 1 -0.000000632 -0.000003161 -0.000001873 37 1 -0.000001297 -0.000001872 -0.000000977 38 1 -0.000001227 -0.000000686 -0.000000220 39 1 0.000001363 0.000001909 0.000000991 40 1 0.000001311 0.000000710 0.000000184 41 1 0.000001450 0.000001844 0.000000930 42 1 0.000001357 0.000001153 0.000000519 43 1 0.000000141 -0.000000808 -0.000000531 44 1 -0.000001849 -0.000001011 -0.000000370 45 1 -0.000001705 -0.000000557 -0.000000032 46 1 0.000002723 -0.000000435 -0.000000770 47 1 0.000002721 -0.000001949 -0.000001737 48 1 0.000002602 -0.000000948 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000046 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= 1.05D-11 DEPred=-1.33D-11 R=-7.86D-01 Trust test=-7.86D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.90486656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151551D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.470302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463415 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083134 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925187 7 7 0 2.701500 12.489249 4.454482 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502498 11 6 0 1.454732 12.114442 4.224617 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134224 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024245 11.735314 5.973445 33 1 0 0.793849 12.501169 3.462049 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242559 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832671 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480783 42 1 0 0.542982 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310324 8.754661 4.026180 5.293015 19 C 8.184145 11.505256 12.134857 7.886120 9.076858 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667655 10.763173 5.996312 6.959428 22 C 6.075093 9.888159 11.540052 6.874732 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290319 9.249860 9.821588 5.529572 7.076193 25 C 4.973019 7.936087 8.907327 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848390 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992790 6.875018 6.525113 4.707905 3.122795 33 H 6.729543 3.346541 4.852770 4.245516 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214322 10.600179 6.001776 6.792883 37 H 4.426913 8.677552 11.295242 6.500010 7.202536 38 H 6.776696 10.749515 12.580609 7.893525 8.701424 39 H 7.115673 9.692863 9.658483 5.725151 7.416445 40 H 4.911195 7.321493 7.915235 3.567410 5.592551 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313026 6.127859 3.364893 2.072417 45 H 3.472619 3.844578 6.735667 2.717857 2.046437 46 H 4.221857 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080905 11.158408 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846278 0.000000 11 C 2.203407 1.322025 5.621239 11.238237 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707124 16 C 4.710074 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000928 2.305009 7.760191 7.315956 18 C 5.206145 7.320038 1.376169 6.856137 6.510289 19 C 8.151392 10.288447 6.471241 1.163345 9.003691 20 C 5.573498 7.803285 2.454857 5.389480 6.795814 21 C 6.460443 8.717495 3.724406 4.831534 7.646252 22 C 7.173285 9.427698 4.867729 3.509034 8.248519 23 C 7.104955 9.308395 5.075074 2.592286 8.078905 24 C 6.306503 8.455400 4.238822 3.509326 7.274760 25 C 5.490392 7.664121 2.858258 4.832229 6.592975 26 C 3.957615 4.230525 4.394417 11.253336 4.541635 27 C 4.286471 4.257658 5.157168 11.402654 4.592793 28 C 5.350706 4.781391 6.512092 12.711645 5.402994 29 C 6.051363 5.254559 7.186048 13.809896 6.095210 30 C 5.823453 5.228179 6.663108 13.695450 6.055953 31 C 4.846473 4.735926 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333960 9.546213 1.081664 33 H 3.230938 2.150395 6.103626 12.181236 3.146720 34 H 3.242448 4.990826 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119027 36 H 6.859379 8.892610 3.348997 7.722076 8.169202 37 H 6.822574 9.040800 4.065991 5.637480 8.038260 38 H 7.993625 10.234029 5.828127 3.490047 9.040033 39 H 6.579158 8.605067 4.881075 3.490968 7.419626 40 H 5.108974 7.160989 2.511432 5.648299 6.179027 41 H 4.072608 4.328643 4.902459 10.587072 4.387705 42 H 6.988544 5.960144 8.262370 14.807788 6.902705 43 H 6.628557 5.918229 7.425753 14.614154 6.840091 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684863 48 H 6.029050 6.810065 4.157568 11.271058 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345316 19 C 10.280050 8.883221 8.850712 8.889016 9.228090 20 C 7.320538 5.299246 5.225586 4.916119 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763792 22 C 9.166004 7.399224 7.522831 7.323896 7.872013 23 C 9.168652 7.597675 7.555120 7.514636 7.902948 24 C 8.297190 6.772478 6.532922 6.569593 6.831158 25 C 7.330994 5.582349 5.284281 5.209800 5.523555 26 C 3.187112 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558727 2.529371 3.631774 3.688152 28 C 4.185275 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092131 2.557080 3.118732 3.625147 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526307 4.801460 5.821276 34 H 4.363969 2.663330 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534408 6.468457 6.753674 6.299218 7.052526 38 H 9.997454 8.253896 8.482753 8.257866 8.857809 39 H 8.553818 7.242111 6.880426 7.045115 7.164638 40 H 6.797470 5.117068 4.578747 4.582207 4.736055 41 H 3.863159 3.802518 2.722929 3.875169 3.838197 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099556 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577129 8.977049 8.524011 12.809452 9.495017 30 C 5.864772 8.201851 7.933825 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758227 7.926043 7.030343 8.799375 7.104481 33 H 5.676930 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048569 9.603979 13.824588 10.567638 43 H 6.510055 8.765633 8.639022 13.542158 9.826065 44 H 3.359454 5.080234 4.953285 9.799770 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268768 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773021 11.622376 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864032 8.295926 8.019444 7.269368 6.781771 33 H 9.012489 9.970223 10.029840 9.139207 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003263 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740006 6.042428 4.861759 46 H 6.414795 7.393734 7.255765 6.089314 4.861987 47 H 6.811165 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412812 6.188407 6.973831 7.048263 33 H 3.029094 3.507969 3.875456 3.858538 3.417125 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984729 4.935570 0.000000 35 H 2.822148 7.099982 4.714191 3.478508 0.000000 36 H 7.829288 8.731071 8.488424 5.171716 5.219332 37 H 9.082421 8.324456 9.186721 5.558869 6.815403 38 H 10.966866 9.044790 10.806479 6.942928 8.936758 39 H 9.374396 7.322485 9.420370 4.961582 8.060693 40 H 7.073841 6.434589 7.515173 2.703147 5.604243 41 H 3.371245 5.057957 4.092993 3.176182 4.531401 42 H 3.392061 7.731033 4.620599 6.934213 6.071464 43 H 2.137768 7.852761 3.940806 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565127 45 H 4.096349 4.613395 3.793151 2.552762 3.055526 46 H 4.260151 7.309915 6.158310 2.615795 3.063792 47 H 4.433395 8.529696 6.745955 3.862674 2.517371 48 H 3.079701 7.765085 5.621470 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243507 5.377674 42 H 11.087141 12.184155 13.834913 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478654 9.188323 44 H 5.966161 7.011632 8.965311 8.253360 6.074648 45 H 4.771188 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860939 8.424835 6.308779 3.967851 47 H 5.432719 7.011898 8.900542 7.515432 5.117068 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758836 4.400456 47 H 4.916998 6.925787 6.014494 4.911577 4.844839 48 H 3.563059 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717373327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173313996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000020 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 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2862 2406. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000215 -0.000003002 -0.000001911 2 9 -0.000000548 -0.000001577 -0.000000856 3 9 0.000002028 0.000002650 0.000001352 4 8 0.000000618 0.000000693 0.000000548 5 7 -0.000001980 0.000000523 0.000000996 6 7 -0.000002479 0.000001531 0.000001307 7 7 -0.000002773 0.000002287 0.000002172 8 7 0.000000542 -0.000000888 -0.000000664 9 7 0.000000169 0.000001941 0.000001270 10 6 -0.000002645 0.000002288 0.000001697 11 6 -0.000002291 0.000001043 0.000000949 12 6 -0.000001399 -0.000000203 0.000000096 13 6 0.000000064 -0.000000227 -0.000000092 14 6 0.000000776 -0.000001277 -0.000000991 15 6 0.000002292 -0.000001250 -0.000001247 16 6 0.000000388 -0.000001530 -0.000001052 17 6 -0.000000313 -0.000002586 -0.000001480 18 6 -0.000000035 -0.000001372 -0.000000971 19 6 0.000000005 0.000001409 0.000000799 20 6 0.000000027 -0.000000696 -0.000000499 21 6 -0.000000671 -0.000001114 -0.000000438 22 6 -0.000000815 -0.000000329 -0.000000100 23 6 0.000000201 0.000000644 0.000000377 24 6 0.000000827 0.000001082 0.000000555 25 6 0.000000782 0.000000427 0.000000118 26 6 0.000000506 0.000000187 -0.000000030 27 6 0.000001077 0.000001285 0.000000655 28 6 0.000001659 0.000001566 0.000000597 29 6 0.000001064 0.000000870 0.000000407 30 6 0.000000381 -0.000000188 -0.000000200 31 6 0.000000296 -0.000000575 -0.000000413 32 1 -0.000003028 0.000003032 0.000002516 33 1 -0.000002327 0.000000694 0.000000819 34 1 0.000000496 0.000000559 0.000000068 35 1 0.000000376 -0.000001979 -0.000001318 36 1 -0.000000753 -0.000003139 -0.000001902 37 1 -0.000001298 -0.000001914 -0.000000971 38 1 -0.000001241 -0.000000703 -0.000000222 39 1 0.000001373 0.000001934 0.000000964 40 1 0.000001339 0.000000693 0.000000221 41 1 0.000001464 0.000001852 0.000000905 42 1 0.000001383 0.000001160 0.000000461 43 1 0.000000176 -0.000000803 -0.000000548 44 1 -0.000001814 -0.000001026 -0.000000268 45 1 -0.000001709 -0.000000700 -0.000000137 46 1 0.000002699 -0.000000420 -0.000000760 47 1 0.000002735 -0.000001897 -0.000001711 48 1 0.000002593 -0.000000954 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 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= -9.55D-12 DEPred=-1.47D-11 R= 6.50D-01 Trust test= 6.50D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.83366538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151581D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.110030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463396 9.476726 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083142 11.159723 5.095714 6 7 0 2.108398 10.875176 5.925215 7 7 0 2.701529 12.489223 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051157 11.699287 5.502533 11 6 0 1.454763 12.114420 4.224616 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447252 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853077 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915033 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323684 2.033165 28 6 0 1.350280 9.800751 0.738565 29 6 0 0.393805 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024239 11.735296 5.973499 33 1 0 0.793896 12.501142 3.462030 34 1 0 0.850297 7.942220 5.352174 35 1 0 -2.242560 8.956609 4.125286 36 1 0 -2.739560 7.104301 8.979497 37 1 0 -0.985712 6.851967 10.484577 38 1 0 0.697499 5.832641 11.965093 39 1 0 3.163993 4.935049 8.549194 40 1 0 1.454701 5.937312 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974818 11.057158 4.873906 45 1 0 -0.276673 10.078846 6.177616 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273624 6.494580 3.601255 48 1 0 -1.346445 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858399 5.491497 2.827683 0.000000 6 N 5.917563 5.159565 6.045904 3.047687 1.349144 7 N 7.604054 5.269163 5.338194 4.416128 2.190412 8 N 2.553796 5.229275 7.394591 2.727141 4.351249 9 N 9.344872 12.619550 13.023940 8.918964 10.073599 10 C 7.198116 5.800826 5.913699 3.990299 2.080796 11 C 6.559109 3.966584 5.036753 3.752901 1.344753 12 C 4.052499 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985706 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648897 2.946743 5.025110 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987618 21 C 4.700482 8.667660 10.763182 5.996320 6.959430 22 C 6.075093 9.888163 11.540062 6.874740 7.861841 23 C 6.759628 10.151787 11.112559 6.676679 7.915313 24 C 6.290320 9.249854 9.821585 5.529566 7.076163 25 C 4.973020 7.936080 8.907322 4.400379 6.065007 26 C 5.254783 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647219 3.572774 28 C 7.602477 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628849 31 C 5.593851 1.355670 4.073099 3.684500 3.622593 32 H 7.992776 6.875035 6.525177 4.707905 3.122795 33 H 6.729562 3.346561 4.852736 4.245486 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792883 37 H 4.426912 8.677563 11.295257 6.500023 7.202553 38 H 6.776694 10.749523 12.580623 7.893536 8.701430 39 H 7.115675 9.692854 9.658474 5.725139 7.416403 40 H 4.911198 7.321483 7.915221 3.567392 5.592507 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887208 4.508560 2.599714 5.991350 6.008818 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108973 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844570 6.735673 2.717858 2.046436 46 H 4.221852 4.646649 5.538267 2.603948 5.144011 47 H 3.518540 4.379377 6.626887 3.933199 5.938421 48 H 4.646039 3.475290 4.927539 3.337750 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846234 0.000000 11 C 2.203407 1.322025 5.621225 11.238208 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342278 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967624 17 C 5.995469 8.000921 2.305009 7.760191 7.315939 18 C 5.206124 7.320021 1.376169 6.856138 6.510264 19 C 8.151364 10.288405 6.471241 1.163345 9.003647 20 C 5.573473 7.803259 2.454857 5.389481 6.795782 21 C 6.460431 8.717486 3.724408 4.831534 7.646235 22 C 7.173269 9.427681 4.867730 3.509034 8.248496 23 C 7.104927 9.308356 5.075075 2.592286 8.078864 24 C 6.306462 8.455344 4.238822 3.509326 7.274703 25 C 5.490351 7.664069 2.858257 4.832229 6.592921 26 C 3.957637 4.230536 4.394417 11.253339 4.541656 27 C 4.286504 4.257670 5.157167 11.402658 4.592825 28 C 5.350745 4.781416 6.512091 12.711650 5.403037 29 C 6.051399 5.254592 7.186047 13.809900 6.095254 30 C 5.823481 5.228212 6.663107 13.695453 6.055989 31 C 4.846493 4.735949 5.331369 12.482962 5.329603 32 H 2.100616 2.150656 6.333935 9.546156 1.081663 33 H 3.230938 2.150396 6.103615 12.181211 3.146720 34 H 3.242442 4.990803 1.872158 8.084275 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859361 8.892605 3.348997 7.722078 8.169184 37 H 6.822573 9.040809 4.065994 5.637479 8.038258 38 H 7.993617 10.234023 5.828130 3.490046 9.040018 39 H 6.579108 8.604995 4.881073 3.490969 7.419555 40 H 5.108921 7.160922 2.511429 5.648299 6.178961 41 H 4.072643 4.328644 4.902458 10.587077 4.387732 42 H 6.988583 5.960182 8.262368 14.807793 6.902753 43 H 6.628582 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967649 4.052726 10.891574 4.125042 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852753 2.959202 9.580337 6.575515 47 H 6.617592 7.836831 3.472903 10.541611 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691861 18 C 6.619167 4.331639 4.226599 3.661970 4.345315 19 C 10.280023 8.883220 8.850714 8.889018 9.228094 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294831 6.323226 6.462143 6.129666 6.763791 22 C 9.165999 7.399234 7.522838 7.323898 7.872013 23 C 9.168628 7.597674 7.555122 7.514637 7.902952 24 C 8.297148 6.772467 6.532917 6.569593 6.831164 25 C 7.330954 5.582337 5.284275 5.209799 5.523561 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557221 3.558731 2.529371 3.631771 3.688146 28 C 4.185276 4.691551 3.804255 4.784202 4.697724 29 C 4.494312 5.048776 4.347008 5.135726 5.138225 30 C 4.200978 4.366716 3.844401 4.425719 4.666320 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526293 4.801458 5.821267 34 H 4.363946 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685927 5.840159 4.953271 5.697673 37 H 8.534427 6.468479 6.753689 6.299222 7.052523 38 H 9.997459 8.253912 8.482764 8.257869 8.857808 39 H 8.553761 7.242092 6.880416 7.045114 7.164646 40 H 6.797414 5.117045 4.578733 4.582205 4.736065 41 H 3.863144 3.802522 2.722930 3.875166 3.838191 42 H 5.318332 6.093920 5.431328 6.189490 6.109569 43 H 4.864528 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188104 46 H 5.988103 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406491 7.713097 32 H 6.758211 7.926017 7.030311 8.799319 7.104440 33 H 5.676930 7.564190 7.156227 11.192511 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639022 13.542159 9.826066 44 H 3.359463 5.080249 4.953295 9.799772 6.063465 45 H 2.558974 3.872418 3.486080 8.044668 4.415516 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596885 48 H 3.435156 5.726854 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849506 6.649629 27 C 8.627091 9.520718 9.268772 8.057576 6.989296 28 C 10.013388 10.905027 10.627663 9.395687 8.354497 29 C 10.780255 11.773029 11.622379 10.444191 9.319613 30 C 10.267462 11.363591 11.376931 10.291421 9.073729 31 C 8.911883 10.034656 10.110802 9.076647 7.824021 32 H 7.864004 8.295891 8.019391 7.269300 6.781710 33 H 9.012498 9.970225 10.029821 9.139169 8.090586 34 H 5.029988 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568085 7.305825 6.341267 42 H 11.858825 12.839140 12.658992 11.460995 10.359968 43 H 11.003270 12.152277 12.248430 11.207977 9.956718 44 H 7.009046 8.164354 8.485001 7.726749 6.498026 45 H 5.334283 6.431836 6.740008 6.042420 4.861749 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811159 7.960482 8.092411 7.110144 5.798323 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412854 6.188462 6.973885 7.048306 33 H 3.029076 3.507937 3.875428 3.858525 3.417127 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019007 9.199507 37 H 8.272391 9.073486 10.446863 11.099644 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075391 8.097067 9.379261 10.520254 10.510310 40 H 5.840383 6.067558 7.410610 8.422290 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748972 5.679651 6.002523 5.433622 48 H 2.665099 3.207609 3.966965 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984716 4.935544 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829289 8.731044 8.488441 5.171716 5.219331 37 H 9.082434 8.324443 9.186748 5.558880 6.815407 38 H 10.966876 9.044764 10.806492 6.942937 8.936762 39 H 9.374387 7.322404 9.420316 4.961573 8.060690 40 H 7.073829 6.434517 7.515121 2.703130 5.604241 41 H 3.371245 5.057996 4.092954 3.176184 4.531398 42 H 3.392061 7.731093 4.620588 6.934213 6.071461 43 H 2.137768 7.852803 3.940820 6.552823 4.572769 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793157 2.552761 3.055518 46 H 4.260151 7.309918 6.158291 2.615798 3.063792 47 H 4.433394 8.529697 6.745950 3.862675 2.517371 48 H 3.079701 7.765099 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991805 7.243497 5.377658 42 H 11.087140 12.184168 13.834926 11.494830 9.443023 43 H 9.714823 11.114493 13.068576 11.478645 9.188313 44 H 5.966177 7.011661 8.965331 8.253346 6.074632 45 H 4.771192 5.428204 7.243905 6.627309 4.575073 46 H 5.814043 6.860935 8.424834 6.308789 3.967864 47 H 5.432710 7.011888 8.900535 7.515445 5.117085 48 H 6.732088 8.111672 9.907496 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509636 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455233 6.092838 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844834 48 H 3.563053 5.188492 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716768661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172709644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -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 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2430 581. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 444. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1314. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000219 -0.000003022 -0.000001872 2 9 -0.000000467 -0.000001589 -0.000000974 3 9 0.000002184 0.000002634 0.000001257 4 8 0.000000626 0.000000806 0.000000221 5 7 -0.000002001 0.000000862 0.000000659 6 7 -0.000002106 0.000001336 0.000001345 7 7 -0.000002887 0.000002060 0.000001660 8 7 0.000000348 -0.000000896 -0.000000623 9 7 0.000000094 0.000001961 0.000001196 10 6 -0.000002758 0.000002297 0.000002169 11 6 -0.000002510 0.000001222 0.000001304 12 6 -0.000001436 -0.000000466 -0.000000020 13 6 0.000000174 -0.000000119 -0.000000164 14 6 0.000000751 -0.000001305 -0.000000940 15 6 0.000002298 -0.000001061 -0.000001071 16 6 0.000000351 -0.000001700 -0.000001140 17 6 -0.000000395 -0.000002530 -0.000001624 18 6 0.000000071 -0.000001410 -0.000000833 19 6 0.000000162 0.000001374 0.000000908 20 6 0.000000025 -0.000000672 -0.000000408 21 6 -0.000000712 -0.000001038 -0.000000644 22 6 -0.000000564 -0.000000442 -0.000000152 23 6 -0.000000016 0.000000717 0.000000461 24 6 0.000000765 0.000001085 0.000000541 25 6 0.000000746 0.000000386 0.000000120 26 6 0.000000515 0.000000182 0.000000064 27 6 0.000001235 0.000001255 0.000000561 28 6 0.000001326 0.000001608 0.000000862 29 6 0.000001174 0.000000876 0.000000310 30 6 0.000000503 -0.000000222 -0.000000222 31 6 0.000000066 -0.000000506 -0.000000326 32 1 -0.000002962 0.000003060 0.000002486 33 1 -0.000002249 0.000000698 0.000000919 34 1 0.000000590 0.000000378 0.000000279 35 1 0.000000341 -0.000001983 -0.000001331 36 1 -0.000000666 -0.000003159 -0.000001861 37 1 -0.000001303 -0.000001878 -0.000000971 38 1 -0.000001231 -0.000000689 -0.000000220 39 1 0.000001370 0.000001911 0.000000984 40 1 0.000001317 0.000000705 0.000000197 41 1 0.000001450 0.000001848 0.000000920 42 1 0.000001359 0.000001156 0.000000508 43 1 0.000000143 -0.000000803 -0.000000540 44 1 -0.000001835 -0.000001020 -0.000000350 45 1 -0.000001704 -0.000000578 -0.000000055 46 1 0.000002715 -0.000000430 -0.000000769 47 1 0.000002719 -0.000001946 -0.000001734 48 1 0.000002600 -0.000000953 -0.000001088 ------------------------------------------------------------------- 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 0.000000143 RMS 0.000000037 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 1.00D-11 DEPred=-9.11D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.24692458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55480 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 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D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.831972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463413 9.476739 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083135 11.159729 5.095709 6 7 0 2.108408 10.875179 5.925189 7 7 0 2.701502 12.489248 4.454483 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502501 11 6 0 1.454734 12.114441 4.224617 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417463 10.052387 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251953 5.351329 8.964667 25 6 0 1.295237 5.915007 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203453 9.323688 2.033173 28 6 0 1.350293 9.800757 0.738575 29 6 0 0.393818 10.599937 0.128340 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735313 5.973450 33 1 0 0.793852 12.501167 3.462048 34 1 0 0.850298 7.942214 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739557 7.104309 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163970 4.935002 8.549190 40 1 0 1.454679 5.937271 7.061542 41 1 0 1.972484 8.706367 2.480782 42 1 0 0.542981 10.955983 -0.885296 43 1 0 -1.530230 11.547964 0.425600 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276666 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414146 3.858391 5.491484 2.827692 0.000000 6 N 5.917573 5.159557 6.045863 3.047682 1.349144 7 N 7.604051 5.269143 5.338174 4.416145 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619551 13.023934 8.918962 10.073616 10 C 7.198123 5.800811 5.913656 3.990304 2.080796 11 C 6.559099 3.966568 5.036755 3.752922 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441640 3.831594 15 C 3.744795 3.803041 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310324 8.754661 4.026180 5.293014 19 C 8.184145 11.505256 12.134858 7.886120 9.076857 20 C 3.979980 7.583739 9.424505 4.683723 5.987629 21 C 4.700483 8.667655 10.763174 5.996312 6.959427 22 C 6.075093 9.888159 11.540053 6.874733 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915328 24 C 6.290319 9.249860 9.821589 5.529572 7.076192 25 C 4.973019 7.936086 8.907328 4.400387 6.065036 26 C 5.254782 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647217 3.572765 28 C 7.602479 4.082177 1.346351 4.033657 4.571958 29 C 7.848389 3.620348 2.355913 4.946492 5.046115 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622583 32 H 7.992789 6.875019 6.525118 4.707906 3.122795 33 H 6.729544 3.346542 4.852768 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236108 35 H 2.858916 2.265075 6.244359 3.361191 4.105572 36 H 2.451072 7.214322 10.600179 6.001776 6.792883 37 H 4.426913 8.677552 11.295243 6.500010 7.202536 38 H 6.776695 10.749515 12.580610 7.893526 8.701423 39 H 7.115673 9.692863 9.658484 5.725151 7.416444 40 H 4.911195 7.321493 7.915235 3.567410 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887210 4.508559 2.599714 5.991348 6.008802 43 H 7.368381 2.559783 4.514116 5.766953 5.365661 44 H 4.108957 2.313025 6.127860 3.364893 2.072417 45 H 3.472619 3.844577 6.735667 2.717856 2.046437 46 H 4.221856 4.646648 5.538274 2.603945 5.144014 47 H 3.518548 4.379375 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927547 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080904 11.158406 7.616915 0.000000 10 C 1.321595 1.358164 5.708383 9.846276 0.000000 11 C 2.203408 1.322025 5.621238 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268515 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704368 6.833219 3.156385 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967635 17 C 5.995485 8.000927 2.305009 7.760191 7.315954 18 C 5.206144 7.320037 1.376169 6.856137 6.510287 19 C 8.151390 10.288444 6.471241 1.163345 9.003688 20 C 5.573497 7.803283 2.454857 5.389480 6.795811 21 C 6.460441 8.717494 3.724406 4.831534 7.646250 22 C 7.173283 9.427696 4.867729 3.509034 8.248517 23 C 7.104953 9.308392 5.075074 2.592286 8.078902 24 C 6.306501 8.455398 4.238822 3.509326 7.274757 25 C 5.490390 7.664118 2.858258 4.832229 6.592972 26 C 3.957617 4.230526 4.394417 11.253337 4.541637 27 C 4.286473 4.257660 5.157167 11.402655 4.592796 28 C 5.350709 4.781394 6.512092 12.711646 5.402998 29 C 6.051366 5.254562 7.186048 13.809897 6.095214 30 C 5.823456 5.228182 6.663108 13.695451 6.055956 31 C 4.846474 4.735928 5.331370 12.482961 5.329579 32 H 2.100616 2.150656 6.333959 9.546210 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859377 8.892609 3.348997 7.722076 8.169200 37 H 6.822572 9.040799 4.065991 5.637480 8.038259 38 H 7.993623 10.234028 5.828127 3.490047 9.040031 39 H 6.579156 8.605064 4.881075 3.490968 7.419623 40 H 5.108972 7.160986 2.511432 5.648299 6.179025 41 H 4.072611 4.328644 4.902459 10.587073 4.387707 42 H 6.988548 5.960148 8.262370 14.807789 6.902709 43 H 6.628559 5.918232 7.425753 14.614154 6.840094 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527142 4.201040 2.745386 9.134486 3.762453 46 H 5.590975 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684863 48 H 6.029051 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691865 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280048 8.883221 8.850712 8.889016 9.228090 20 C 7.320537 5.299246 5.225586 4.916119 5.463735 21 C 8.294828 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597675 7.555120 7.514636 7.902948 24 C 8.297188 6.772478 6.532923 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185275 4.691547 3.804255 4.784204 4.697730 29 C 4.494302 5.048774 4.347008 5.135729 5.138230 30 C 4.200962 4.366715 3.844401 4.425721 4.666322 31 C 3.552303 3.092131 2.557080 3.118732 3.625147 32 H 3.131220 4.453972 5.157563 6.595696 7.552469 33 H 1.080664 2.847655 3.526306 4.801460 5.821276 34 H 4.363967 2.663329 1.921356 2.472349 3.049194 35 H 4.863309 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534408 6.468457 6.753675 6.299218 7.052526 38 H 9.997453 8.253897 8.482753 8.257866 8.857809 39 H 8.553816 7.242111 6.880426 7.045115 7.164638 40 H 6.797468 5.117068 4.578747 4.582207 4.736056 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318320 6.093917 5.431328 6.189493 6.109575 43 H 4.864507 5.049447 4.694522 5.099556 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705160 27 C 4.868799 7.214355 6.516002 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524011 12.809453 9.495017 30 C 5.864772 8.201851 7.933825 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758226 7.926040 7.030340 8.799372 7.104478 33 H 5.676930 7.564178 7.156228 11.192533 8.008405 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889233 7.110348 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510055 8.765633 8.639022 13.542158 9.826065 44 H 3.359455 5.080235 4.953286 9.799770 6.063458 45 H 2.558978 3.872415 3.486078 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520710 9.268769 8.057580 6.989302 28 C 10.013380 10.905019 10.627661 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911876 10.034649 10.110801 9.076652 7.824027 32 H 7.864029 8.295923 8.019441 7.269364 6.781768 33 H 9.012489 9.970223 10.029839 9.139205 8.090619 34 H 5.029982 5.920666 5.768062 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568082 7.305830 6.341273 42 H 11.858817 12.839133 12.658989 11.461000 10.359974 43 H 11.003263 12.152271 12.248429 11.207982 9.956723 44 H 7.009029 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740006 6.042428 4.861759 46 H 6.414794 7.393733 7.255765 6.089315 4.861987 47 H 6.811164 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507769 5.412816 6.188412 6.973835 7.048267 33 H 3.029093 3.507967 3.875454 3.858537 3.417125 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310588 39 H 8.075401 8.097078 9.379270 10.520264 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364391 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984728 4.935568 0.000000 35 H 2.822148 7.099983 4.714192 3.478507 0.000000 36 H 7.829288 8.731068 8.488425 5.171716 5.219332 37 H 9.082421 8.324454 9.186721 5.558869 6.815403 38 H 10.966867 9.044787 10.806479 6.942928 8.936759 39 H 9.374396 7.322482 9.420368 4.961582 8.060693 40 H 7.073841 6.434586 7.515170 2.703147 5.604243 41 H 3.371245 5.057960 4.092990 3.176182 4.531400 42 H 3.392061 7.731038 4.620598 6.934213 6.071464 43 H 2.137768 7.852765 3.940807 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552761 3.055525 46 H 4.260151 7.309915 6.158309 2.615795 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079701 7.765086 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991792 7.243508 5.377674 42 H 11.087141 12.184155 13.834914 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478654 9.188323 44 H 5.966162 7.011633 8.965311 8.253360 6.074648 45 H 4.771187 5.428181 7.243888 6.627323 4.575094 46 H 5.814048 6.860938 8.424835 6.308779 3.967852 47 H 5.432718 7.011898 8.900542 7.515432 5.117069 48 H 6.732092 8.111674 9.907496 8.018154 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717313107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173253809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2722 2575. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1359 731. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000217 -0.000003006 -0.000001913 2 9 -0.000000528 -0.000001579 -0.000000872 3 9 0.000002053 0.000002643 0.000001335 4 8 0.000000625 0.000000705 0.000000516 5 7 -0.000002006 0.000000608 0.000000904 6 7 -0.000002387 0.000001524 0.000001315 7 7 -0.000002840 0.000002317 0.000001995 8 7 0.000000495 -0.000000874 -0.000000676 9 7 0.000000193 0.000001923 0.000001290 10 6 -0.000002691 0.000002207 0.000001863 11 6 -0.000002266 0.000001030 0.000001039 12 6 -0.000001411 -0.000000257 0.000000082 13 6 0.000000070 -0.000000208 -0.000000108 14 6 0.000000770 -0.000001264 -0.000000980 15 6 0.000002295 -0.000001217 -0.000001220 16 6 0.000000396 -0.000001562 -0.000001065 17 6 -0.000000335 -0.000002578 -0.000001493 18 6 -0.000000021 -0.000001377 -0.000000955 19 6 -0.000000188 0.000001533 0.000000624 20 6 0.000000021 -0.000000689 -0.000000501 21 6 -0.000000658 -0.000001122 -0.000000405 22 6 -0.000000636 -0.000000419 -0.000000161 23 6 0.000000237 0.000000617 0.000000450 24 6 0.000000803 0.000001079 0.000000718 25 6 0.000000831 0.000000395 0.000000128 26 6 0.000000502 0.000000187 -0.000000010 27 6 0.000001105 0.000001277 0.000000637 28 6 0.000001604 0.000001575 0.000000635 29 6 0.000001084 0.000000869 0.000000385 30 6 0.000000396 -0.000000190 -0.000000202 31 6 0.000000255 -0.000000560 -0.000000397 32 1 -0.000003012 0.000003052 0.000002504 33 1 -0.000002296 0.000000684 0.000000839 34 1 0.000000519 0.000000531 0.000000098 35 1 0.000000373 -0.000001982 -0.000001320 36 1 -0.000000744 -0.000003145 -0.000001891 37 1 -0.000001318 -0.000001909 -0.000000974 38 1 -0.000001259 -0.000000700 -0.000000252 39 1 0.000001351 0.000001955 0.000000959 40 1 0.000001335 0.000000709 0.000000203 41 1 0.000001463 0.000001851 0.000000905 42 1 0.000001378 0.000001157 0.000000470 43 1 0.000000173 -0.000000803 -0.000000545 44 1 -0.000001830 -0.000001020 -0.000000281 45 1 -0.000001710 -0.000000683 -0.000000127 46 1 0.000002702 -0.000000423 -0.000000762 47 1 0.000002732 -0.000001905 -0.000001714 48 1 0.000002594 -0.000000955 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000044 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.18D-11 DEPred=-7.83D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.34994565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.228089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706138 2 9 0 -2.014574 10.796685 2.824241 3 9 0 2.463393 9.476722 0.053989 4 8 0 1.049183 8.394205 4.507036 5 7 0 1.083143 11.159723 5.095715 6 7 0 2.108397 10.875177 5.925220 7 7 0 2.701535 12.489218 4.454502 8 7 0 -0.529407 7.361514 6.476529 9 7 0 3.815046 4.264654 11.912758 10 6 0 3.051158 11.699285 5.502537 11 6 0 1.454768 12.114417 4.224615 12 6 0 -0.144500 10.404042 5.144506 13 6 0 -0.084156 9.167640 4.204675 14 6 0 -1.387674 8.321927 4.372471 15 6 0 -1.376579 7.099665 3.447252 16 6 0 -1.519660 7.874148 5.799959 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736829 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089852 6.417440 10.052384 22 6 0 0.857290 5.853071 10.892010 23 6 0 2.034609 5.316328 10.349438 24 6 0 2.251971 5.351366 8.964670 25 6 0 1.295254 5.915041 8.134226 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323683 2.033164 28 6 0 1.350278 9.800748 0.738563 29 6 0 0.393803 10.599930 0.128331 30 6 0 -0.749701 10.926431 0.851598 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024239 11.735295 5.973506 33 1 0 0.793905 12.501137 3.462026 34 1 0 0.850296 7.942221 5.352174 35 1 0 -2.242560 8.956611 4.125287 36 1 0 -2.739561 7.104299 8.979496 37 1 0 -0.985718 6.851955 10.484577 38 1 0 0.697493 5.832629 11.965092 39 1 0 3.164000 4.935063 8.549195 40 1 0 1.454707 5.937324 7.061547 41 1 0 1.972473 8.706359 2.480771 42 1 0 0.542962 10.955972 -0.885307 43 1 0 -1.530239 11.547966 0.425598 44 1 0 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6.302189 9.520447 4.940418 5.874494 18 C 2.541750 6.310325 8.754660 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076839 20 C 3.979980 7.583740 9.424506 4.683724 5.987617 21 C 4.700482 8.667663 10.763185 5.996323 6.959434 22 C 6.075092 9.888166 11.540065 6.874742 7.861844 23 C 6.759628 10.151787 11.112560 6.676680 7.915311 24 C 6.290320 9.249853 9.821583 5.529564 7.076156 25 C 4.973021 7.936079 8.907320 4.400377 6.065000 26 C 5.254783 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033659 4.571974 29 C 7.848388 3.620348 2.355913 4.946493 5.046133 30 C 6.926493 2.346925 3.614112 4.796913 4.628852 31 C 5.593852 1.355670 4.073099 3.684500 3.622595 32 H 7.992775 6.875037 6.525188 4.707906 3.122795 33 H 6.729567 3.346563 4.852730 4.245480 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236094 35 H 2.858916 2.265076 6.244355 3.361191 4.105574 36 H 2.451071 7.214325 10.600178 6.001778 6.792885 37 H 4.426912 8.677568 11.295261 6.500027 7.202561 38 H 6.776694 10.749526 12.580627 7.893539 8.701436 39 H 7.115675 9.692851 9.658470 5.725135 7.416393 40 H 4.911198 7.321479 7.915216 3.567386 5.592495 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008821 43 H 7.368382 2.559783 4.514116 5.766954 5.365677 44 H 4.108976 2.313021 6.127859 3.364892 2.072418 45 H 3.472621 3.844569 6.735674 2.717858 2.046436 46 H 4.221850 4.646650 5.538264 2.603948 5.144010 47 H 3.518538 4.379378 6.626884 3.933199 5.938421 48 H 4.646038 3.475291 4.927536 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428067 6.389125 0.000000 9 N 9.080874 11.158358 7.616916 0.000000 10 C 1.321595 1.358164 5.708359 9.846228 0.000000 11 C 2.203407 1.322025 5.621223 11.238204 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268524 4.342277 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704373 6.833217 3.156387 10.327393 6.707128 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995468 8.000922 2.305009 7.760191 7.315938 18 C 5.206122 7.320020 1.376169 6.856137 6.510262 19 C 8.151360 10.288399 6.471241 1.163345 9.003641 20 C 5.573471 7.803256 2.454857 5.389480 6.795778 21 C 6.460433 8.717489 3.724409 4.831533 7.646237 22 C 7.173271 9.427682 4.867731 3.509034 8.248496 23 C 7.104924 9.308351 5.075075 2.592286 8.078858 24 C 6.306454 8.455334 4.238822 3.509326 7.274692 25 C 5.490342 7.664059 2.858257 4.832229 6.592910 26 C 3.957641 4.230537 4.394417 11.253339 4.541660 27 C 4.286511 4.257672 5.157166 11.402659 4.592830 28 C 5.350753 4.781419 6.512091 12.711651 5.403045 29 C 6.051406 5.254597 7.186046 13.809900 6.095261 30 C 5.823486 5.228216 6.663107 13.695453 6.055994 31 C 4.846496 4.735952 5.331369 12.482962 5.329607 32 H 2.100616 2.150657 6.333931 9.546148 1.081664 33 H 3.230938 2.150396 6.103614 12.181208 3.146720 34 H 3.242442 4.990799 1.872158 8.084276 4.356826 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859360 8.892607 3.348997 7.722078 8.169184 37 H 6.822580 9.040817 4.065995 5.637479 8.038265 38 H 7.993622 10.234028 5.828130 3.490046 9.040022 39 H 6.579096 8.604979 4.881073 3.490969 7.419540 40 H 5.108908 7.160906 2.511429 5.648299 6.178945 41 H 4.072650 4.328645 4.902458 10.587078 4.387738 42 H 6.988590 5.960187 8.262368 14.807793 6.902761 43 H 6.628586 5.918271 7.425753 14.614156 6.840132 44 H 3.262604 3.967650 4.052727 10.891574 4.125042 45 H 2.527133 4.201039 2.745382 9.134488 3.762447 46 H 5.590981 6.852751 2.959203 9.580338 6.575516 47 H 6.617593 7.836830 3.472904 10.541611 7.684863 48 H 6.029064 6.810070 4.157571 11.271064 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732621 4.781335 3.914692 4.691860 18 C 6.619167 4.331640 4.226599 3.661971 4.345315 19 C 10.280019 8.883220 8.850714 8.889018 9.228094 20 C 7.320521 5.299248 5.225588 4.916120 5.463736 21 C 8.294835 6.323231 6.462146 6.129667 6.763790 22 C 9.166002 7.399238 7.522841 7.323899 7.872012 23 C 9.168625 7.597675 7.555122 7.514638 7.902952 24 C 8.297139 6.772464 6.532916 6.569593 6.831166 25 C 7.330946 5.582334 5.284273 5.209799 5.523563 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558732 2.529371 3.631770 3.688145 28 C 4.185276 4.691552 3.804255 4.784201 4.697722 29 C 4.494314 5.048777 4.347008 5.135726 5.138224 30 C 4.200980 4.366716 3.844401 4.425719 4.666319 31 C 3.552316 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157570 6.595696 7.552474 33 H 1.080664 2.847656 3.526290 4.801457 5.821264 34 H 4.363942 2.663326 1.921355 2.472348 3.049197 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685930 5.840160 4.953271 5.697672 37 H 8.534436 6.468487 6.753694 6.299224 7.052522 38 H 9.997465 8.253918 8.482767 8.257870 8.857807 39 H 8.553748 7.242087 6.880413 7.045113 7.164648 40 H 6.797401 5.117038 4.578728 4.582204 4.736068 41 H 3.863142 3.802523 2.722930 3.875165 3.838190 42 H 5.318334 6.093921 5.431328 6.189489 6.109568 43 H 4.864531 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753115 4.188103 46 H 5.988101 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758210 7.926015 7.030308 8.799312 7.104436 33 H 5.676931 7.564194 7.156227 11.192508 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766928 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765635 8.639023 13.542159 9.826067 44 H 3.359464 5.080252 4.953297 9.799773 6.063467 45 H 2.558973 3.872420 3.486081 8.044669 4.415517 46 H 2.756285 4.797809 4.168873 8.518047 5.050299 47 H 2.702954 4.532690 4.421025 9.433053 5.596885 48 H 3.435156 5.726853 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949291 7.849504 6.649627 27 C 8.627093 9.520720 9.268772 8.057574 6.989294 28 C 10.013391 10.905030 10.627664 9.395685 8.354494 29 C 10.780258 11.773031 11.622379 10.444190 9.319611 30 C 10.267465 11.363593 11.376932 10.291420 9.073727 31 C 8.911886 10.034658 10.110803 9.076646 7.824020 32 H 7.864004 8.295891 8.019385 7.269288 6.781698 33 H 9.012503 9.970228 10.029818 9.139162 8.090578 34 H 5.029991 5.920674 5.768064 4.661261 3.470917 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174452 8.951750 8.568086 7.305823 6.341265 42 H 11.858828 12.839143 12.658992 11.460994 10.359966 43 H 11.003273 12.152280 12.248430 11.207976 9.956716 44 H 7.009052 8.164358 8.485002 7.726747 6.498023 45 H 5.334289 6.431841 6.740009 6.042417 4.861745 46 H 6.414793 7.393734 7.255770 6.089325 4.861997 47 H 6.811157 7.960481 8.092411 7.110146 5.798326 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507797 5.412861 6.188471 6.973894 7.048313 33 H 3.029072 3.507931 3.875423 3.858522 3.417126 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272396 9.073491 10.446868 11.099649 10.461899 38 H 9.975344 10.539764 11.925060 12.764336 12.310602 39 H 8.075388 8.097064 9.379257 10.520250 10.510307 40 H 5.840378 6.067552 7.410605 8.422285 8.265232 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364423 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984714 4.935539 0.000000 35 H 2.822147 7.099985 4.714202 3.478505 0.000000 36 H 7.829290 8.731042 8.488446 5.171717 5.219331 37 H 9.082439 8.324448 9.186759 5.558884 6.815409 38 H 10.966880 9.044766 10.806499 6.942940 8.936762 39 H 9.374384 7.322386 9.420304 4.961570 8.060689 40 H 7.073825 6.434500 7.515108 2.703124 5.604240 41 H 3.371245 5.058003 4.092947 3.176184 4.531398 42 H 3.392061 7.731103 4.620585 6.934213 6.071460 43 H 2.137768 7.852809 3.940821 6.552823 4.572769 44 H 2.797187 5.163289 2.684557 3.641789 2.565134 45 H 4.096345 4.613385 3.793158 2.552760 3.055517 46 H 4.260150 7.309919 6.158287 2.615799 3.063792 47 H 4.433394 8.529698 6.745949 3.862675 2.517371 48 H 3.079701 7.765102 5.621457 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991809 7.243493 5.377653 42 H 11.087140 12.184173 13.834930 11.494826 9.443018 43 H 9.714824 11.114498 13.068580 11.478641 9.188309 44 H 5.966181 7.011669 8.965337 8.253341 6.074626 45 H 4.771194 5.428213 7.243912 6.627303 4.575066 46 H 5.814042 6.860934 8.424833 6.308792 3.967868 47 H 5.432708 7.011884 8.900532 7.515449 5.117090 48 H 6.732087 8.111672 9.907496 8.018164 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509636 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523856 6.455231 6.092838 4.758842 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844833 48 H 3.563052 5.188490 4.586297 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716217444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172158506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 379. 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 3.33D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000201 -0.000003040 -0.000001848 2 9 -0.000000463 -0.000001598 -0.000000972 3 9 0.000002192 0.000002635 0.000001252 4 8 0.000000635 0.000000807 0.000000181 5 7 -0.000002164 0.000000788 0.000000690 6 7 -0.000002016 0.000001335 0.000001315 7 7 -0.000002790 0.000001983 0.000001762 8 7 0.000000374 -0.000000900 -0.000000632 9 7 0.000000064 0.000001976 0.000001169 10 6 -0.000002752 0.000002401 0.000002111 11 6 -0.000002452 0.000001255 0.000001328 12 6 -0.000001453 -0.000000499 -0.000000033 13 6 0.000000224 -0.000000087 -0.000000148 14 6 0.000000743 -0.000001325 -0.000000934 15 6 0.000002299 -0.000001041 -0.000001047 16 6 0.000000310 -0.000001701 -0.000001151 17 6 -0.000000430 -0.000002511 -0.000001652 18 6 0.000000042 -0.000001416 -0.000000801 19 6 0.000000310 0.000001295 0.000001033 20 6 0.000000029 -0.000000676 -0.000000365 21 6 -0.000000754 -0.000001007 -0.000000695 22 6 -0.000000629 -0.000000412 -0.000000131 23 6 -0.000000052 0.000000730 0.000000463 24 6 0.000000774 0.000001091 0.000000432 25 6 0.000000733 0.000000389 0.000000089 26 6 0.000000496 0.000000188 0.000000076 27 6 0.000001276 0.000001250 0.000000527 28 6 0.000001301 0.000001610 0.000000892 29 6 0.000001169 0.000000879 0.000000309 30 6 0.000000536 -0.000000231 -0.000000237 31 6 0.000000032 -0.000000484 -0.000000325 32 1 -0.000003001 0.000003055 0.000002466 33 1 -0.000002299 0.000000715 0.000000875 34 1 0.000000600 0.000000351 0.000000315 35 1 0.000000329 -0.000001973 -0.000001338 36 1 -0.000000636 -0.000003160 -0.000001871 37 1 -0.000001286 -0.000001878 -0.000000979 38 1 -0.000001226 -0.000000689 -0.000000195 39 1 0.000001384 0.000001898 0.000000986 40 1 0.000001312 0.000000706 0.000000201 41 1 0.000001448 0.000001847 0.000000925 42 1 0.000001357 0.000001155 0.000000513 43 1 0.000000140 -0.000000806 -0.000000535 44 1 -0.000001844 -0.000001012 -0.000000372 45 1 -0.000001703 -0.000000561 -0.000000044 46 1 0.000002718 -0.000000432 -0.000000771 47 1 0.000002719 -0.000001952 -0.000001737 48 1 0.000002602 -0.000000951 -0.000001094 ------------------------------------------------------------------- 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 0.000000200 RMS 0.000000045 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= 3.46D-11 DEPred=-1.23D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.55088864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 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D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.285675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463414 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095709 6 7 0 2.108408 10.875179 5.925188 7 7 0 2.701502 12.489248 4.454482 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264638 11.912756 10 6 0 3.051153 11.699303 5.502499 11 6 0 1.454733 12.114441 4.224617 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351329 8.964667 25 6 0 1.295237 5.915007 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735313 5.973448 33 1 0 0.793851 12.501168 3.462048 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242559 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985695 6.852001 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163970 4.935002 8.549190 40 1 0 1.454679 5.937272 7.061542 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542982 10.955984 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276666 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491483 2.827692 0.000000 6 N 5.917574 5.159557 6.045861 3.047681 1.349144 7 N 7.604052 5.269143 5.338173 4.416145 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619551 13.023933 8.918962 10.073616 10 C 7.198124 5.800811 5.913654 3.990304 2.080797 11 C 6.559100 3.966567 5.036755 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985706 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310324 8.754661 4.026180 5.293015 19 C 8.184145 11.505256 12.134857 7.886119 9.076857 20 C 3.979980 7.583739 9.424504 4.683723 5.987629 21 C 4.700483 8.667655 10.763173 5.996312 6.959428 22 C 6.075093 9.888159 11.540053 6.874733 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915328 24 C 6.290319 9.249860 9.821588 5.529571 7.076192 25 C 4.973019 7.936086 8.907327 4.400387 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571957 29 C 7.848390 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622583 32 H 7.992790 6.875019 6.525116 4.707906 3.122795 33 H 6.729544 3.346542 4.852768 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214322 10.600179 6.001776 6.792883 37 H 4.426913 8.677552 11.295242 6.500010 7.202537 38 H 6.776695 10.749515 12.580609 7.893525 8.701424 39 H 7.115673 9.692863 9.658483 5.725150 7.416444 40 H 4.911195 7.321493 7.915234 3.567409 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887210 4.508559 2.599714 5.991348 6.008801 43 H 7.368381 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472619 3.844578 6.735667 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080904 11.158406 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846277 0.000000 11 C 2.203407 1.322025 5.621239 11.238236 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268515 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707124 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995486 8.000927 2.305009 7.760191 7.315955 18 C 5.206144 7.320038 1.376169 6.856137 6.510288 19 C 8.151391 10.288445 6.471240 1.163345 9.003689 20 C 5.573497 7.803284 2.454857 5.389480 6.795812 21 C 6.460442 8.717495 3.724406 4.831534 7.646251 22 C 7.173284 9.427697 4.867729 3.509034 8.248518 23 C 7.104954 9.308393 5.075074 2.592286 8.078903 24 C 6.306502 8.455398 4.238822 3.509326 7.274758 25 C 5.490391 7.664119 2.858258 4.832229 6.592973 26 C 3.957616 4.230525 4.394417 11.253336 4.541636 27 C 4.286472 4.257659 5.157167 11.402654 4.592794 28 C 5.350707 4.781392 6.512092 12.711645 5.402996 29 C 6.051365 5.254560 7.186048 13.809896 6.095212 30 C 5.823455 5.228180 6.663108 13.695450 6.055954 31 C 4.846474 4.735927 5.331370 12.482960 5.329579 32 H 2.100616 2.150656 6.333959 9.546211 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084272 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859378 8.892609 3.348997 7.722076 8.169201 37 H 6.822573 9.040800 4.065991 5.637480 8.038260 38 H 7.993624 10.234029 5.828127 3.490047 9.040032 39 H 6.579156 8.605065 4.881075 3.490968 7.419624 40 H 5.108972 7.160987 2.511432 5.648299 6.179025 41 H 4.072610 4.328643 4.902459 10.587072 4.387706 42 H 6.988546 5.960146 8.262370 14.807788 6.902707 43 H 6.628558 5.918231 7.425753 14.614154 6.840093 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590975 6.852761 2.959200 9.580331 6.575516 47 H 6.617592 7.836832 3.472902 10.541606 7.684863 48 H 6.029051 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280049 8.883221 8.850712 8.889016 9.228090 20 C 7.320537 5.299246 5.225586 4.916118 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763792 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597675 7.555120 7.514636 7.902948 24 C 8.297188 6.772477 6.532922 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187112 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185275 4.691547 3.804255 4.784205 4.697730 29 C 4.494301 5.048773 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118732 3.625147 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526306 4.801460 5.821276 34 H 4.363968 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534408 6.468457 6.753675 6.299218 7.052526 38 H 9.997453 8.253897 8.482753 8.257866 8.857809 39 H 8.553816 7.242110 6.880426 7.045115 7.164638 40 H 6.797468 5.117068 4.578747 4.582206 4.736056 41 H 3.863159 3.802518 2.722929 3.875169 3.838197 42 H 5.318319 6.093917 5.431328 6.189493 6.109575 43 H 4.864506 5.049447 4.694522 5.099556 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524011 12.809452 9.495017 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758226 7.926041 7.030341 8.799373 7.104479 33 H 5.676930 7.564178 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510055 8.765633 8.639022 13.542157 9.826065 44 H 3.359455 5.080235 4.953286 9.799770 6.063459 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849510 6.649635 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773021 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911876 10.034649 10.110801 9.076652 7.824027 32 H 7.864031 8.295925 8.019442 7.269365 6.781769 33 H 9.012489 9.970223 10.029839 9.139206 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003263 12.152271 12.248428 11.207982 9.956723 44 H 7.009029 8.164340 8.484997 7.726755 6.498032 45 H 5.334270 6.431825 6.740006 6.042428 4.861759 46 H 6.414795 7.393734 7.255765 6.089315 4.861987 47 H 6.811165 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973833 7.048265 33 H 3.029094 3.507967 3.875455 3.858537 3.417125 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310588 39 H 8.075400 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030724 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984728 4.935569 0.000000 35 H 2.822148 7.099982 4.714191 3.478507 0.000000 36 H 7.829288 8.731070 8.488425 5.171716 5.219332 37 H 9.082421 8.324455 9.186721 5.558869 6.815403 38 H 10.966867 9.044788 10.806480 6.942928 8.936758 39 H 9.374396 7.322482 9.420368 4.961581 8.060692 40 H 7.073840 6.434586 7.515171 2.703146 5.604243 41 H 3.371245 5.057959 4.092991 3.176182 4.531401 42 H 3.392061 7.731035 4.620598 6.934213 6.071464 43 H 2.137768 7.852763 3.940807 6.552824 4.572770 44 H 2.797189 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552762 3.055525 46 H 4.260151 7.309915 6.158309 2.615795 3.063792 47 H 4.433395 8.529697 6.745955 3.862674 2.517371 48 H 3.079701 7.765086 5.621470 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243507 5.377673 42 H 11.087141 12.184155 13.834913 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966162 7.011633 8.965311 8.253360 6.074648 45 H 4.771188 5.428181 7.243888 6.627323 4.575094 46 H 5.814048 6.860938 8.424835 6.308779 3.967852 47 H 5.432718 7.011898 8.900542 7.515432 5.117069 48 H 6.732092 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509639 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717504813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173445491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1977 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000270 -0.000002980 -0.000001944 2 9 -0.000000524 -0.000001577 -0.000000879 3 9 0.000002053 0.000002643 0.000001332 4 8 0.000000587 0.000000706 0.000000555 5 7 -0.000001830 0.000000557 0.000000987 6 7 -0.000002558 0.000001597 0.000001231 7 7 -0.000002763 0.000002417 0.000001976 8 7 0.000000427 -0.000000865 -0.000000637 9 7 0.000000133 0.000001962 0.000001239 10 6 -0.000002698 0.000002105 0.000001897 11 6 -0.000002430 0.000000949 0.000001033 12 6 -0.000001353 -0.000000175 0.000000108 13 6 0.000000054 -0.000000209 -0.000000125 14 6 0.000000758 -0.000001265 -0.000000987 15 6 0.000002298 -0.000001234 -0.000001243 16 6 0.000000504 -0.000001579 -0.000001015 17 6 -0.000000297 -0.000002603 -0.000001448 18 6 0.000000061 -0.000001367 -0.000001066 19 6 0.000000118 0.000001344 0.000000894 20 6 0.000000014 -0.000000693 -0.000000507 21 6 -0.000000664 -0.000001116 -0.000000465 22 6 -0.000000835 -0.000000327 -0.000000083 23 6 0.000000135 0.000000683 0.000000328 24 6 0.000000817 0.000001098 0.000000509 25 6 0.000000761 0.000000433 0.000000132 26 6 0.000000513 0.000000185 -0.000000039 27 6 0.000001033 0.000001289 0.000000693 28 6 0.000001659 0.000001551 0.000000622 29 6 0.000001065 0.000000883 0.000000375 30 6 0.000000351 -0.000000181 -0.000000171 31 6 0.000000315 -0.000000605 -0.000000381 32 1 -0.000002981 0.000003059 0.000002516 33 1 -0.000002285 0.000000694 0.000000829 34 1 0.000000512 0.000000555 0.000000058 35 1 0.000000384 -0.000001993 -0.000001317 36 1 -0.000000772 -0.000003147 -0.000001876 37 1 -0.000001308 -0.000001922 -0.000000964 38 1 -0.000001239 -0.000000717 -0.000000213 39 1 0.000001389 0.000001938 0.000000974 40 1 0.000001346 0.000000701 0.000000235 41 1 0.000001465 0.000001854 0.000000896 42 1 0.000001384 0.000001160 0.000000453 43 1 0.000000176 -0.000000800 -0.000000553 44 1 -0.000001812 -0.000001040 -0.000000257 45 1 -0.000001711 -0.000000684 -0.000000162 46 1 0.000002695 -0.000000420 -0.000000764 47 1 0.000002733 -0.000001902 -0.000001713 48 1 0.000002592 -0.000000960 -0.000001065 ------------------------------------------------------------------- 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 0.000000307 RMS 0.000000051 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= -4.23D-11 DEPred=-1.29D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.65089764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00003 -0.00003 -1.55482 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53999 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00003 -0.00003 -2.70910 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 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0.00729 D84 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D89 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00672 D92 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D95 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.742593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984125 6.706137 2 9 0 -2.014575 10.796687 2.824241 3 9 0 2.463389 9.476719 0.053986 4 8 0 1.049182 8.394206 4.507034 5 7 0 1.083145 11.159721 5.095716 6 7 0 2.108395 10.875175 5.925226 7 7 0 2.701541 12.489211 4.454506 8 7 0 -0.529407 7.361516 6.476528 9 7 0 3.815048 4.264659 11.912759 10 6 0 3.051160 11.699280 5.502545 11 6 0 1.454775 12.114412 4.224615 12 6 0 -0.144499 10.404043 5.144505 13 6 0 -0.084156 9.167640 4.204674 14 6 0 -1.387675 8.321928 4.372470 15 6 0 -1.376580 7.099666 3.447251 16 6 0 -1.519660 7.874148 5.799958 17 6 0 -2.201431 7.296641 8.061833 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016173 4.736833 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089855 6.417436 10.052383 22 6 0 0.857288 5.853068 10.892009 23 6 0 2.034611 5.316331 10.349438 24 6 0 2.251975 5.351374 8.964671 25 6 0 1.295257 5.915048 8.134226 26 6 0 0.062669 9.644586 2.768707 27 6 0 1.203440 9.323682 2.033162 28 6 0 1.350275 9.800746 0.738561 29 6 0 0.393800 10.599929 0.128330 30 6 0 -0.749703 10.926431 0.851598 31 6 0 -0.894283 10.448272 2.144982 32 1 0 4.024240 11.735288 5.973517 33 1 0 0.793915 12.501132 3.462023 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956612 4.125287 36 1 0 -2.739562 7.104295 8.979494 37 1 0 -0.985723 6.851946 10.484575 38 1 0 0.697489 5.832623 11.965091 39 1 0 3.164006 4.935075 8.549197 40 1 0 1.454713 5.937335 7.061548 41 1 0 1.972470 8.706358 2.480768 42 1 0 0.542959 10.955971 -0.885309 43 1 0 -1.530241 11.547967 0.425598 44 1 0 -0.974815 11.057163 4.873904 45 1 0 -0.276674 10.078848 6.177614 46 1 0 -0.498260 6.482905 3.650938 47 1 0 -2.273627 6.494583 3.601256 48 1 0 -1.346450 7.412669 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414152 3.858402 5.491504 2.827680 0.000000 6 N 5.917561 5.159568 6.045921 3.047689 1.349144 7 N 7.604058 5.269170 5.338202 4.416121 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351244 9 N 9.344872 12.619550 13.023941 8.918965 10.073591 10 C 7.198115 5.800832 5.913716 3.990297 2.080796 11 C 6.559115 3.966590 5.036752 3.752892 1.344753 12 C 4.052504 3.005824 5.794342 2.422951 1.442408 13 C 4.016694 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900300 2.441639 3.831593 15 C 3.744788 3.803044 5.648893 2.946743 5.025110 16 C 1.735309 4.200127 7.172803 2.922510 4.250358 17 C 1.714952 6.302190 9.520446 4.940418 5.874494 18 C 2.541750 6.310326 8.754660 4.026181 5.293004 19 C 8.184145 11.505255 12.134865 7.886122 9.076834 20 C 3.979980 7.583740 9.424506 4.683724 5.987614 21 C 4.700482 8.667665 10.763187 5.996324 6.959435 22 C 6.075092 9.888167 11.540067 6.874744 7.861843 23 C 6.759628 10.151787 11.112560 6.676680 7.915306 24 C 6.290321 9.249852 9.821582 5.529562 7.076148 25 C 4.973021 7.936078 8.907318 4.400375 6.064992 26 C 5.254784 2.375997 3.627857 2.357635 2.958374 27 C 6.423553 3.626454 2.351176 2.647219 3.572779 28 C 7.602477 4.082177 1.346350 4.033659 4.571977 29 C 7.848388 3.620348 2.355913 4.946493 5.046137 30 C 6.926493 2.346925 3.614112 4.796913 4.628855 31 C 5.593853 1.355670 4.073099 3.684500 3.622598 32 H 7.992773 6.875041 6.525200 4.707905 3.122795 33 H 6.729572 3.346568 4.852724 4.245474 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236091 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214326 10.600178 6.001778 6.792886 37 H 4.426911 8.677571 11.295264 6.500030 7.202565 38 H 6.776694 10.749528 12.580630 7.893542 8.701437 39 H 7.115676 9.692848 9.658467 5.725132 7.416382 40 H 4.911199 7.321477 7.915212 3.567381 5.592484 41 H 6.561698 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008825 43 H 7.368383 2.559783 4.514116 5.766954 5.365681 44 H 4.108981 2.313021 6.127859 3.364892 2.072419 45 H 3.472622 3.844568 6.735676 2.717858 2.046436 46 H 4.221849 4.646650 5.538262 2.603948 5.144010 47 H 3.518535 4.379378 6.626882 3.933199 5.938421 48 H 4.646036 3.475291 4.927535 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428062 6.389121 0.000000 9 N 9.080867 11.158347 7.616917 0.000000 10 C 1.321595 1.358164 5.708354 9.846216 0.000000 11 C 2.203407 1.322025 5.621220 11.238197 2.086596 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268525 4.342276 2.936266 9.932653 4.233660 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156388 10.327395 6.707128 16 C 4.710057 6.397468 1.304278 8.879970 5.967620 17 C 5.995465 8.000921 2.305009 7.760192 7.315935 18 C 5.206117 7.320016 1.376169 6.856138 6.510257 19 C 8.151353 10.288388 6.471242 1.163345 9.003630 20 C 5.573465 7.803250 2.454857 5.389481 6.795770 21 C 6.460430 8.717486 3.724409 4.831533 7.646232 22 C 7.173267 9.427678 4.867731 3.509034 8.248490 23 C 7.104916 9.308342 5.075076 2.592286 8.078848 24 C 6.306443 8.455319 4.238822 3.509326 7.274677 25 C 5.490331 7.664046 2.858257 4.832229 6.592897 26 C 3.957645 4.230539 4.394417 11.253340 4.541664 27 C 4.286517 4.257674 5.157166 11.402660 4.592836 28 C 5.350760 4.781424 6.512090 12.711652 5.403053 29 C 6.051413 5.254604 7.186046 13.809901 6.095270 30 C 5.823492 5.228223 6.663107 13.695454 6.056002 31 C 4.846500 4.735957 5.331369 12.482962 5.329612 32 H 2.100616 2.150657 6.333925 9.546134 1.081664 33 H 3.230938 2.150396 6.103611 12.181201 3.146720 34 H 3.242439 4.990794 1.872158 8.084276 4.356822 35 H 5.084435 6.085376 3.317765 10.924915 6.119031 36 H 6.859357 8.892606 3.348997 7.722078 8.169181 37 H 6.822580 9.040819 4.065996 5.637479 8.038265 38 H 7.993620 10.234026 5.828131 3.490046 9.040019 39 H 6.579082 8.604960 4.881073 3.490969 7.419521 40 H 5.108894 7.160889 2.511428 5.648299 6.178928 41 H 4.072656 4.328645 4.902458 10.587079 4.387742 42 H 6.988598 5.960195 8.262368 14.807794 6.902771 43 H 6.628592 5.918279 7.425753 14.614157 6.840140 44 H 3.262603 3.967651 4.052728 10.891574 4.125042 45 H 2.527131 4.201038 2.745381 9.134488 3.762446 46 H 5.590981 6.852749 2.959204 9.580341 6.575515 47 H 6.617593 7.836830 3.472905 10.541613 7.684863 48 H 6.029066 6.810071 4.157571 11.271067 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324480 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811071 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953143 2.505738 1.501882 2.481033 17 C 7.162612 4.732623 4.781335 3.914692 4.691859 18 C 6.619165 4.331641 4.226600 3.661971 4.345315 19 C 10.280012 8.883220 8.850714 8.889019 9.228096 20 C 7.320517 5.299248 5.225588 4.916120 5.463737 21 C 8.294835 6.323233 6.462147 6.129668 6.763790 22 C 9.166000 7.399240 7.522842 7.323900 7.872013 23 C 9.168618 7.597674 7.555122 7.514638 7.902954 24 C 8.297128 6.772461 6.532914 6.569593 6.831168 25 C 7.330936 5.582330 5.284271 5.209799 5.523565 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557219 3.558733 2.529371 3.631770 3.688144 28 C 4.185277 4.691552 3.804255 4.784200 4.697721 29 C 4.494317 5.048778 4.347008 5.135725 5.138223 30 C 4.200984 4.366717 3.844401 4.425719 4.666318 31 C 3.552319 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157571 6.595695 7.552474 33 H 1.080664 2.847657 3.526288 4.801457 5.821263 34 H 4.363937 2.663326 1.921355 2.472348 3.049197 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.081003 5.685932 5.840161 4.953271 5.697670 37 H 8.534441 6.468493 6.753697 6.299225 7.052521 38 H 9.997466 8.253921 8.482770 8.257871 8.857807 39 H 8.553733 7.242081 6.880410 7.045113 7.164651 40 H 6.797387 5.117032 4.578725 4.582204 4.736071 41 H 3.863139 3.802524 2.722930 3.875164 3.838189 42 H 5.318338 6.093922 5.431328 6.189489 6.109566 43 H 4.864536 5.049448 4.694522 5.099555 5.379720 44 H 2.728051 1.090511 2.193499 2.811298 4.225936 45 H 3.309931 1.091117 2.181709 2.753114 4.188102 46 H 5.988098 4.210845 2.772348 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868796 7.214355 6.516003 10.419265 7.308581 28 C 6.129115 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201853 7.933826 12.641747 9.044878 31 C 4.513986 6.830121 6.574572 11.406492 7.713098 32 H 6.758206 7.926010 7.030301 8.799297 7.104426 33 H 5.676931 7.564197 7.156227 11.192502 8.008394 34 H 2.412848 4.131837 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746885 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673096 3.409006 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766928 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765635 8.639023 13.542160 9.826067 44 H 3.359467 5.080256 4.953299 9.799773 6.063468 45 H 2.558973 3.872421 3.486081 8.044669 4.415517 46 H 2.756285 4.797808 4.168873 8.518050 5.050300 47 H 2.702953 4.532688 4.421025 9.433055 5.596886 48 H 3.435156 5.726852 5.396925 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968041 8.999725 8.949291 7.849503 6.649626 27 C 8.627095 9.520722 9.268772 8.057572 6.989292 28 C 10.013393 10.905031 10.627664 9.395683 8.354493 29 C 10.780259 11.773033 11.622380 10.444188 9.319609 30 C 10.267467 11.363595 11.376932 10.291418 9.073726 31 C 8.911887 10.034659 10.110803 9.076644 7.824018 32 H 7.863998 8.295882 8.019371 7.269270 6.781682 33 H 9.012504 9.970228 10.029813 9.139152 8.090570 34 H 5.029993 5.920676 5.768064 4.661260 3.470915 35 H 6.797942 8.064092 8.383668 7.524509 6.151330 36 H 2.940036 4.261527 5.278853 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174454 8.951752 8.568086 7.305822 6.341263 42 H 11.858830 12.839145 12.658992 11.460992 10.359965 43 H 11.003274 12.152281 12.248430 11.207975 9.956715 44 H 7.009055 8.164361 8.485002 7.726744 6.498021 45 H 5.334292 6.431843 6.740009 6.042414 4.861742 46 H 6.414794 7.393735 7.255772 6.089328 4.861999 47 H 6.811156 7.960480 8.092413 7.110149 5.798329 48 H 7.818127 8.910504 8.888992 7.764528 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507802 5.412869 6.188482 6.973905 7.048321 33 H 3.029070 3.507926 3.875418 3.858520 3.417128 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009086 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199509 37 H 8.272399 9.073494 10.446871 11.099652 10.461902 38 H 9.975346 10.539767 11.925063 12.764339 12.310604 39 H 8.075385 8.097061 9.379254 10.520248 10.510304 40 H 5.840375 6.067549 7.410602 8.422282 8.265229 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030721 45 H 3.453170 4.465143 5.683978 6.108593 5.413742 46 H 3.330045 3.685512 4.786135 5.491305 5.257799 47 H 4.009230 4.748970 5.679648 6.002520 5.433621 48 H 2.665099 3.207606 3.966961 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364429 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428308 4.984710 4.935534 0.000000 35 H 2.822147 7.099985 4.714205 3.478505 0.000000 36 H 7.829291 8.731037 8.488450 5.171717 5.219331 37 H 9.082442 8.324446 9.186765 5.558887 6.815409 38 H 10.966882 9.044760 10.806501 6.942942 8.936763 39 H 9.374381 7.322365 9.420291 4.961568 8.060689 40 H 7.073822 6.434481 7.515095 2.703120 5.604239 41 H 3.371245 5.058010 4.092940 3.176184 4.531397 42 H 3.392061 7.731115 4.620584 6.934213 6.071460 43 H 2.137768 7.852818 3.940825 6.552823 4.572770 44 H 2.797186 5.163288 2.684559 3.641789 2.565136 45 H 4.096345 4.613384 3.793159 2.552760 3.055515 46 H 4.260150 7.309918 6.158284 2.615800 3.063792 47 H 4.433394 8.529697 6.745949 3.862675 2.517371 48 H 3.079700 7.765105 5.621455 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732163 9.991812 7.243491 5.377649 42 H 11.087140 12.184176 13.834932 11.494824 9.443015 43 H 9.714825 11.114501 13.068582 11.478639 9.188307 44 H 5.966185 7.011676 8.965342 8.253337 6.074622 45 H 4.771196 5.428219 7.243916 6.627299 4.575060 46 H 5.814041 6.860934 8.424834 6.308796 3.967872 47 H 5.432706 7.011882 8.900531 7.515453 5.117095 48 H 6.732086 8.111672 9.907497 8.018167 5.634703 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523854 6.455230 6.092837 4.758843 4.400455 47 H 4.916989 6.925778 6.014492 4.911586 4.844832 48 H 3.563051 5.188488 4.586297 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716045074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171986209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.22D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000191 -0.000003051 -0.000001836 2 9 -0.000000463 -0.000001600 -0.000000973 3 9 0.000002199 0.000002635 0.000001249 4 8 0.000000644 0.000000805 0.000000155 5 7 -0.000002187 0.000000827 0.000000668 6 7 -0.000001970 0.000001286 0.000001315 7 7 -0.000002816 0.000001954 0.000001743 8 7 0.000000377 -0.000000909 -0.000000622 9 7 0.000000065 0.000001973 0.000001169 10 6 -0.000002752 0.000002441 0.000002127 11 6 -0.000002428 0.000001273 0.000001340 12 6 -0.000001474 -0.000000532 -0.000000042 13 6 0.000000250 -0.000000088 -0.000000148 14 6 0.000000737 -0.000001331 -0.000000934 15 6 0.000002304 -0.000001020 -0.000001029 16 6 0.000000290 -0.000001696 -0.000001188 17 6 -0.000000445 -0.000002502 -0.000001655 18 6 0.000000027 -0.000001416 -0.000000775 19 6 0.000000250 0.000001336 0.000000976 20 6 0.000000032 -0.000000684 -0.000000340 21 6 -0.000000738 -0.000001004 -0.000000715 22 6 -0.000000553 -0.000000450 -0.000000150 23 6 -0.000000079 0.000000740 0.000000468 24 6 0.000000776 0.000001082 0.000000493 25 6 0.000000731 0.000000380 0.000000112 26 6 0.000000491 0.000000196 0.000000096 27 6 0.000001313 0.000001247 0.000000496 28 6 0.000001264 0.000001620 0.000000911 29 6 0.000001180 0.000000876 0.000000309 30 6 0.000000560 -0.000000236 -0.000000254 31 6 -0.000000001 -0.000000464 -0.000000325 32 1 -0.000003008 0.000003056 0.000002458 33 1 -0.000002290 0.000000709 0.000000888 34 1 0.000000611 0.000000334 0.000000340 35 1 0.000000319 -0.000001968 -0.000001340 36 1 -0.000000620 -0.000003161 -0.000001881 37 1 -0.000001287 -0.000001871 -0.000000976 38 1 -0.000001221 -0.000000686 -0.000000208 39 1 0.000001375 0.000001898 0.000000994 40 1 0.000001312 0.000000707 0.000000183 41 1 0.000001448 0.000001846 0.000000928 42 1 0.000001354 0.000001153 0.000000523 43 1 0.000000138 -0.000000807 -0.000000532 44 1 -0.000001852 -0.000001005 -0.000000390 45 1 -0.000001713 -0.000000556 -0.000000021 46 1 0.000002721 -0.000000434 -0.000000771 47 1 0.000002716 -0.000001955 -0.000001738 48 1 0.000002603 -0.000000948 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000052 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.96D-11 DEPred=-1.74D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.01600168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.909589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476740 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108409 10.875178 5.925186 7 7 0 2.701500 12.489249 4.454482 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264638 11.912756 10 6 0 3.051153 11.699303 5.502497 11 6 0 1.454732 12.114442 4.224617 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853092 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599938 0.128341 30 6 0 -0.749690 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024245 11.735313 5.973445 33 1 0 0.793848 12.501170 3.462050 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242559 8.956604 4.125286 36 1 0 -2.739558 7.104308 8.979502 37 1 0 -0.985694 6.852004 10.484582 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163969 4.935000 8.549190 40 1 0 1.454678 5.937269 7.061542 41 1 0 1.972485 8.706367 2.480783 42 1 0 0.542983 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057147 4.873912 45 1 0 -0.276666 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601253 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858391 5.491482 2.827692 0.000000 6 N 5.917576 5.159557 6.045858 3.047680 1.349144 7 N 7.604053 5.269142 5.338171 4.416146 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619550 13.023932 8.918961 10.073616 10 C 7.198125 5.800810 5.913651 3.990304 2.080797 11 C 6.559100 3.966567 5.036755 3.752924 1.344753 12 C 4.052494 3.005827 5.794334 2.422953 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310324 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076858 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763173 5.996311 6.959427 22 C 6.075093 9.888158 11.540052 6.874732 7.861842 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290318 9.249860 9.821588 5.529572 7.076193 25 C 4.973019 7.936086 8.907327 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423555 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848390 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992791 6.875018 6.525112 4.707905 3.122795 33 H 6.729543 3.346541 4.852770 4.245516 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214322 10.600180 6.001776 6.792884 37 H 4.426913 8.677551 11.295242 6.500009 7.202535 38 H 6.776696 10.749515 12.580608 7.893525 8.701423 39 H 7.115673 9.692863 9.658483 5.725151 7.416445 40 H 4.911195 7.321493 7.915235 3.567410 5.592552 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108958 2.313025 6.127859 3.364893 2.072417 45 H 3.472620 3.844578 6.735667 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927549 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080905 11.158408 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846278 0.000000 11 C 2.203407 1.322025 5.621239 11.238237 2.086595 12 C 2.430439 3.594993 3.343565 9.958882 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690943 15 C 5.704367 6.833219 3.156385 10.327388 6.707124 16 C 4.710074 6.397478 1.304278 8.879968 5.967636 17 C 5.995488 8.000928 2.305009 7.760191 7.315957 18 C 5.206145 7.320039 1.376169 6.856137 6.510289 19 C 8.151391 10.288446 6.471241 1.163345 9.003690 20 C 5.573498 7.803285 2.454856 5.389480 6.795814 21 C 6.460442 8.717495 3.724406 4.831534 7.646252 22 C 7.173284 9.427697 4.867728 3.509035 8.248518 23 C 7.104954 9.308394 5.075074 2.592286 8.078904 24 C 6.306503 8.455400 4.238822 3.509326 7.274760 25 C 5.490392 7.664121 2.858258 4.832229 6.592975 26 C 3.957614 4.230525 4.394417 11.253336 4.541635 27 C 4.286469 4.257658 5.157167 11.402653 4.592792 28 C 5.350705 4.781391 6.512092 12.711644 5.402994 29 C 6.051362 5.254558 7.186048 13.809895 6.095210 30 C 5.823453 5.228179 6.663108 13.695450 6.055952 31 C 4.846472 4.735926 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333960 9.546212 1.081664 33 H 3.230938 2.150395 6.103626 12.181235 3.146720 34 H 3.242448 4.990826 1.872160 8.084272 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119027 36 H 6.859380 8.892610 3.348997 7.722076 8.169203 37 H 6.822573 9.040799 4.065991 5.637481 8.038259 38 H 7.993624 10.234028 5.828127 3.490047 9.040032 39 H 6.579158 8.605068 4.881075 3.490968 7.419626 40 H 5.108974 7.160990 2.511432 5.648299 6.179028 41 H 4.072607 4.328643 4.902459 10.587071 4.387704 42 H 6.988544 5.960144 8.262370 14.807788 6.902705 43 H 6.628557 5.918229 7.425753 14.614153 6.840091 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852761 2.959200 9.580332 6.575516 47 H 6.617592 7.836832 3.472902 10.541607 7.684863 48 H 6.029050 6.810065 4.157568 11.271059 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345316 19 C 10.280049 8.883221 8.850712 8.889016 9.228090 20 C 7.320538 5.299246 5.225585 4.916118 5.463735 21 C 8.294828 6.323212 6.462134 6.129663 6.763792 22 C 9.166003 7.399223 7.522830 7.323896 7.872013 23 C 9.168652 7.597674 7.555120 7.514636 7.902949 24 C 8.297190 6.772478 6.532922 6.569593 6.831158 25 C 7.330994 5.582349 5.284281 5.209800 5.523555 26 C 3.187112 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138231 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526307 4.801460 5.821277 34 H 4.363969 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534407 6.468456 6.753674 6.299217 7.052526 38 H 9.997452 8.253895 8.482752 8.257866 8.857809 39 H 8.553818 7.242111 6.880426 7.045115 7.164638 40 H 6.797471 5.117069 4.578747 4.582207 4.736056 41 H 3.863159 3.802518 2.722929 3.875169 3.838198 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451252 2.424114 23 C 6.314508 5.205652 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977049 8.524011 12.809452 9.495016 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758227 7.926043 7.030343 8.799374 7.104481 33 H 5.676930 7.564178 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048569 9.603979 13.824588 10.567638 43 H 6.510055 8.765633 8.639022 13.542157 9.826065 44 H 3.359455 5.080235 4.953286 9.799769 6.063458 45 H 2.558979 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168874 8.518042 5.050297 47 H 2.702955 4.532698 4.421028 9.433049 5.596886 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520709 9.268768 8.057580 6.989302 28 C 10.013379 10.905017 10.627660 9.395690 8.354502 29 C 10.780246 11.773020 11.622376 10.444196 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864032 8.295926 8.019444 7.269367 6.781772 33 H 9.012488 9.970222 10.029840 9.139207 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797938 8.064088 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861760 46 H 6.414795 7.393734 7.255765 6.089315 4.861987 47 H 6.811165 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507766 5.412811 6.188406 6.973830 7.048263 33 H 3.029095 3.507969 3.875456 3.858538 3.417125 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761831 4.048047 5.009091 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073472 10.446848 11.099630 10.461880 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907717 4.960107 4.030724 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002529 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966283 4.162824 0.000000 34 H 4.428310 4.984728 4.935570 0.000000 35 H 2.822148 7.099982 4.714191 3.478508 0.000000 36 H 7.829288 8.731072 8.488425 5.171716 5.219332 37 H 9.082420 8.324455 9.186719 5.558868 6.815402 38 H 10.966866 9.044789 10.806478 6.942927 8.936758 39 H 9.374396 7.322485 9.420371 4.961582 8.060693 40 H 7.073841 6.434589 7.515173 2.703147 5.604243 41 H 3.371245 5.057956 4.092993 3.176182 4.531401 42 H 3.392061 7.731032 4.620599 6.934213 6.071464 43 H 2.137768 7.852761 3.940807 6.552824 4.572770 44 H 2.797189 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613395 3.793151 2.552762 3.055525 46 H 4.260150 7.309915 6.158310 2.615796 3.063792 47 H 4.433394 8.529696 6.745955 3.862674 2.517372 48 H 3.079700 7.765085 5.621470 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243508 5.377674 42 H 11.087141 12.184154 13.834913 11.494839 9.443035 43 H 9.714823 11.114480 13.068566 11.478654 9.188323 44 H 5.966162 7.011632 8.965310 8.253361 6.074649 45 H 4.771188 5.428180 7.243887 6.627324 4.575096 46 H 5.814048 6.860939 8.424835 6.308779 3.967851 47 H 5.432718 7.011899 8.900542 7.515432 5.117068 48 H 6.732093 8.111674 9.907496 8.018155 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956713 4.509639 0.000000 45 H 4.539710 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758836 4.400457 47 H 4.916999 6.925788 6.014494 4.911577 4.844839 48 H 3.563060 5.188499 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717646435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173587084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3132 1476. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000211 -0.000002999 -0.000001903 2 9 -0.000000570 -0.000001566 -0.000000852 3 9 0.000002010 0.000002654 0.000001367 4 8 0.000000614 0.000000692 0.000000565 5 7 -0.000001982 0.000000441 0.000000998 6 7 -0.000002501 0.000001563 0.000001368 7 7 -0.000002763 0.000002268 0.000002203 8 7 0.000000568 -0.000000891 -0.000000676 9 7 0.000000175 0.000001940 0.000001277 10 6 -0.000002651 0.000002305 0.000001613 11 6 -0.000002235 0.000001112 0.000000953 12 6 -0.000001403 -0.000000198 0.000000104 13 6 0.000000045 -0.000000253 -0.000000071 14 6 0.000000781 -0.000001276 -0.000001000 15 6 0.000002291 -0.000001263 -0.000001261 16 6 0.000000388 -0.000001515 -0.000001051 17 6 -0.000000311 -0.000002594 -0.000001472 18 6 -0.000000067 -0.000001361 -0.000000972 19 6 -0.000000033 0.000001426 0.000000765 20 6 0.000000028 -0.000000693 -0.000000507 21 6 -0.000000664 -0.000001124 -0.000000404 22 6 -0.000000812 -0.000000333 -0.000000101 23 6 0.000000223 0.000000637 0.000000369 24 6 0.000000835 0.000001077 0.000000591 25 6 0.000000800 0.000000421 0.000000116 26 6 0.000000511 0.000000176 -0.000000029 27 6 0.000001076 0.000001281 0.000000654 28 6 0.000001688 0.000001568 0.000000560 29 6 0.000001054 0.000000867 0.000000424 30 6 0.000000375 -0.000000185 -0.000000202 31 6 0.000000311 -0.000000571 -0.000000447 32 1 -0.000003043 0.000003024 0.000002513 33 1 -0.000002337 0.000000693 0.000000811 34 1 0.000000479 0.000000578 0.000000042 35 1 0.000000383 -0.000001983 -0.000001316 36 1 -0.000000759 -0.000003137 -0.000001908 37 1 -0.000001300 -0.000001916 -0.000000971 38 1 -0.000001242 -0.000000704 -0.000000226 39 1 0.000001369 0.000001938 0.000000963 40 1 0.000001340 0.000000693 0.000000220 41 1 0.000001467 0.000001849 0.000000908 42 1 0.000001385 0.000001159 0.000000460 43 1 0.000000181 -0.000000805 -0.000000545 44 1 -0.000001815 -0.000001027 -0.000000254 45 1 -0.000001706 -0.000000706 -0.000000140 46 1 0.000002701 -0.000000421 -0.000000758 47 1 0.000002738 -0.000001890 -0.000001709 48 1 0.000002592 -0.000000953 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 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 0.000000218 RMS 0.000000051 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.00D-11 DEPred=-1.91D-11 R= 5.24D-01 Trust test= 5.24D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.57009473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.160143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463395 9.476725 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083143 11.159722 5.095715 6 7 0 2.108397 10.875175 5.925218 7 7 0 2.701532 12.489219 4.454502 8 7 0 -0.529407 7.361513 6.476528 9 7 0 3.815046 4.264654 11.912758 10 6 0 3.051158 11.699285 5.502536 11 6 0 1.454766 12.114418 4.224616 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376578 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296644 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736829 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089850 6.417444 10.052384 22 6 0 0.857292 5.853075 10.892010 23 6 0 2.034609 5.316329 10.349437 24 6 0 2.251969 5.351362 8.964670 25 6 0 1.295252 5.915037 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323684 2.033165 28 6 0 1.350279 9.800750 0.738564 29 6 0 0.393804 10.599931 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735293 5.973503 33 1 0 0.793901 12.501140 3.462030 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242561 8.956609 4.125286 36 1 0 -2.739561 7.104299 8.979496 37 1 0 -0.985715 6.851962 10.484577 38 1 0 0.697497 5.832637 11.965093 39 1 0 3.163997 4.935056 8.549195 40 1 0 1.454704 5.937317 7.061546 41 1 0 1.972474 8.706361 2.480771 42 1 0 0.542964 10.955975 -0.885306 43 1 0 -1.530239 11.547967 0.425599 44 1 0 -0.974817 11.057159 4.873905 45 1 0 -0.276673 10.078847 6.177615 46 1 0 -0.498257 6.482903 3.650939 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346447 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414150 3.858400 5.491499 2.827682 0.000000 6 N 5.917563 5.159566 6.045907 3.047687 1.349144 7 N 7.604056 5.269165 5.338196 4.416126 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351247 9 N 9.344872 12.619550 13.023940 8.918964 10.073596 10 C 7.198116 5.800828 5.913703 3.990299 2.080796 11 C 6.559111 3.966586 5.036753 3.752899 1.344753 12 C 4.052500 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803043 5.648896 2.946743 5.025110 16 C 1.735309 4.200126 7.172804 2.922510 4.250359 17 C 1.714952 6.302189 9.520447 4.940417 5.874493 18 C 2.541750 6.310325 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076838 20 C 3.979980 7.583739 9.424506 4.683724 5.987616 21 C 4.700482 8.667661 10.763183 5.996321 6.959431 22 C 6.075092 9.888164 11.540063 6.874741 7.861841 23 C 6.759628 10.151787 11.112559 6.676679 7.915310 24 C 6.290320 9.249854 9.821584 5.529565 7.076158 25 C 4.973021 7.936080 8.907321 4.400378 6.065003 26 C 5.254783 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602478 4.082177 1.346350 4.033659 4.571973 29 C 7.848388 3.620348 2.355913 4.946493 5.046132 30 C 6.926492 2.346925 3.614112 4.796913 4.628851 31 C 5.593852 1.355670 4.073099 3.684500 3.622595 32 H 7.992775 6.875037 6.525182 4.707905 3.122795 33 H 6.729565 3.346563 4.852734 4.245483 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236094 35 H 2.858917 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792884 37 H 4.426912 8.677565 11.295258 6.500025 7.202555 38 H 6.776694 10.749524 12.580625 7.893537 8.701432 39 H 7.115675 9.692852 9.658472 5.725137 7.416397 40 H 4.911198 7.321481 7.915219 3.567389 5.592500 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008820 43 H 7.368382 2.559783 4.514116 5.766954 5.365676 44 H 4.108975 2.313022 6.127859 3.364892 2.072418 45 H 3.472620 3.844570 6.735674 2.717858 2.046436 46 H 4.221851 4.646649 5.538266 2.603948 5.144010 47 H 3.518539 4.379377 6.626886 3.933199 5.938421 48 H 4.646038 3.475290 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428067 6.389126 0.000000 9 N 9.080874 11.158359 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846228 0.000000 11 C 2.203407 1.322025 5.621224 11.238205 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268522 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327393 6.707127 16 C 4.710060 6.397470 1.304278 8.879969 5.967623 17 C 5.995468 8.000921 2.305009 7.760192 7.315938 18 C 5.206122 7.320020 1.376169 6.856138 6.510262 19 C 8.151360 10.288399 6.471241 1.163345 9.003641 20 C 5.573471 7.803257 2.454857 5.389481 6.795778 21 C 6.460430 8.717485 3.724409 4.831534 7.646233 22 C 7.173268 9.427679 4.867730 3.509034 8.248493 23 C 7.104923 9.308352 5.075075 2.592286 8.078858 24 C 6.306456 8.455337 4.238822 3.509326 7.274696 25 C 5.490345 7.664063 2.858257 4.832229 6.592914 26 C 3.957639 4.230537 4.394417 11.253339 4.541658 27 C 4.286507 4.257671 5.157166 11.402658 4.592827 28 C 5.350749 4.781417 6.512091 12.711650 5.403041 29 C 6.051403 5.254595 7.186046 13.809900 6.095258 30 C 5.823484 5.228215 6.663107 13.695453 6.055992 31 C 4.846495 4.735951 5.331369 12.482962 5.329605 32 H 2.100616 2.150656 6.333932 9.546149 1.081663 33 H 3.230938 2.150396 6.103614 12.181208 3.146720 34 H 3.242441 4.990801 1.872158 8.084275 4.356826 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859360 8.892605 3.348997 7.722078 8.169184 37 H 6.822575 9.040811 4.065995 5.637479 8.038259 38 H 7.993617 10.234023 5.828130 3.490046 9.040018 39 H 6.579100 8.604985 4.881073 3.490969 7.419545 40 H 5.108913 7.160913 2.511429 5.648299 6.178952 41 H 4.072646 4.328644 4.902458 10.587077 4.387734 42 H 6.988587 5.960185 8.262368 14.807793 6.902758 43 H 6.628585 5.918269 7.425753 14.614156 6.840130 44 H 3.262605 3.967650 4.052726 10.891573 4.125042 45 H 2.527134 4.201039 2.745382 9.134488 3.762448 46 H 5.590979 6.852752 2.959203 9.580338 6.575515 47 H 6.617592 7.836831 3.472904 10.541612 7.684863 48 H 6.029063 6.810070 4.157570 11.271064 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732620 4.781334 3.914692 4.691861 18 C 6.619167 4.331639 4.226599 3.661971 4.345315 19 C 10.280019 8.883220 8.850714 8.889018 9.228094 20 C 7.320521 5.299247 5.225587 4.916119 5.463737 21 C 8.294831 6.323227 6.462144 6.129667 6.763791 22 C 9.165999 7.399235 7.522839 7.323899 7.872013 23 C 9.168624 7.597674 7.555122 7.514638 7.902953 24 C 8.297142 6.772465 6.532917 6.569593 6.831165 25 C 7.330949 5.582335 5.284274 5.209799 5.523562 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557221 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784201 4.697723 29 C 4.494314 5.048777 4.347008 5.135726 5.138225 30 C 4.200980 4.366716 3.844401 4.425719 4.666319 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526292 4.801458 5.821266 34 H 4.363944 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080999 5.685928 5.840159 4.953271 5.697672 37 H 8.534430 6.468482 6.753690 6.299223 7.052523 38 H 9.997460 8.253914 8.482765 8.257870 8.857808 39 H 8.553753 7.242089 6.880415 7.045114 7.164647 40 H 6.797407 5.117042 4.578731 4.582204 4.736067 41 H 3.863143 3.802523 2.722930 3.875166 3.838191 42 H 5.318334 6.093921 5.431328 6.189490 6.109569 43 H 4.864530 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988102 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758210 7.926015 7.030308 8.799312 7.104436 33 H 5.676931 7.564192 7.156227 11.192508 8.008396 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359464 5.080251 4.953296 9.799772 6.063466 45 H 2.558973 3.872419 3.486080 8.044668 4.415516 46 H 2.756285 4.797809 4.168873 8.518048 5.050299 47 H 2.702954 4.532691 4.421026 9.433054 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999722 8.949291 7.849505 6.649628 27 C 8.627092 9.520719 9.268772 8.057575 6.989295 28 C 10.013389 10.905028 10.627663 9.395686 8.354496 29 C 10.780256 11.773030 11.622379 10.444191 9.319612 30 C 10.267463 11.363592 11.376931 10.291420 9.073728 31 C 8.911884 10.034656 10.110802 9.076647 7.824021 32 H 7.864002 8.295888 8.019385 7.269291 6.781702 33 H 9.012499 9.970225 10.029818 9.139165 8.090582 34 H 5.029989 5.920673 5.768063 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951749 8.568085 7.305824 6.341266 42 H 11.858826 12.839141 12.658992 11.460995 10.359968 43 H 11.003271 12.152278 12.248430 11.207977 9.956717 44 H 7.009048 8.164355 8.485001 7.726747 6.498024 45 H 5.334285 6.431838 6.740008 6.042418 4.861747 46 H 6.414794 7.393734 7.255770 6.089324 4.861996 47 H 6.811159 7.960482 8.092412 7.110145 5.798325 48 H 7.818127 8.910503 8.888991 7.764526 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507795 5.412857 6.188466 6.973889 7.048309 33 H 3.029075 3.507935 3.875426 3.858524 3.417128 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272393 9.073488 10.446865 11.099646 10.461896 38 H 9.975341 10.539762 11.925057 12.764334 12.310600 39 H 8.075389 8.097066 9.379259 10.520252 10.510309 40 H 5.840381 6.067555 7.410608 8.422288 8.265234 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330046 3.685514 4.786138 5.491307 5.257801 47 H 4.009231 4.748972 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364421 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984714 4.935542 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829290 8.731042 8.488444 5.171716 5.219331 37 H 9.082436 8.324443 9.186752 5.558882 6.815408 38 H 10.966878 9.044762 10.806494 6.942938 8.936762 39 H 9.374385 7.322392 9.420309 4.961572 8.060690 40 H 7.073827 6.434507 7.515114 2.703127 5.604240 41 H 3.371245 5.057998 4.092951 3.176184 4.531398 42 H 3.392061 7.731098 4.620587 6.934213 6.071461 43 H 2.137768 7.852806 3.940822 6.552823 4.572769 44 H 2.797187 5.163289 2.684556 3.641789 2.565134 45 H 4.096345 4.613386 3.793157 2.552761 3.055517 46 H 4.260151 7.309917 6.158290 2.615799 3.063792 47 H 4.433394 8.529697 6.745950 3.862675 2.517371 48 H 3.079701 7.765100 5.621459 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732158 9.991807 7.243496 5.377656 42 H 11.087140 12.184170 13.834927 11.494828 9.443021 43 H 9.714824 11.114495 13.068578 11.478643 9.188311 44 H 5.966179 7.011664 8.965334 8.253344 6.074629 45 H 4.771193 5.428208 7.243908 6.627306 4.575070 46 H 5.814043 6.860935 8.424834 6.308791 3.967866 47 H 5.432709 7.011887 8.900535 7.515448 5.117088 48 H 6.732088 8.111672 9.907497 8.018163 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523857 6.455232 6.092838 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911584 4.844833 48 H 3.563053 5.188491 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716668442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172609467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -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 4.11D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000003028 -0.000001870 2 9 -0.000000456 -0.000001597 -0.000000972 3 9 0.000002193 0.000002632 0.000001251 4 8 0.000000638 0.000000807 0.000000208 5 7 -0.000002040 0.000000931 0.000000645 6 7 -0.000002048 0.000001285 0.000001341 7 7 -0.000002930 0.000002048 0.000001670 8 7 0.000000352 -0.000000900 -0.000000619 9 7 0.000000091 0.000001961 0.000001193 10 6 -0.000002754 0.000002317 0.000002188 11 6 -0.000002488 0.000001204 0.000001274 12 6 -0.000001451 -0.000000484 -0.000000028 13 6 0.000000185 -0.000000108 -0.000000170 14 6 0.000000754 -0.000001305 -0.000000936 15 6 0.000002297 -0.000001054 -0.000001061 16 6 0.000000329 -0.000001701 -0.000001146 17 6 -0.000000393 -0.000002522 -0.000001642 18 6 0.000000071 -0.000001419 -0.000000807 19 6 0.000000183 0.000001366 0.000000926 20 6 0.000000027 -0.000000673 -0.000000405 21 6 -0.000000713 -0.000001033 -0.000000665 22 6 -0.000000567 -0.000000438 -0.000000151 23 6 -0.000000033 0.000000723 0.000000465 24 6 0.000000763 0.000001086 0.000000521 25 6 0.000000735 0.000000390 0.000000123 26 6 0.000000509 0.000000191 0.000000068 27 6 0.000001251 0.000001255 0.000000550 28 6 0.000001302 0.000001614 0.000000878 29 6 0.000001183 0.000000874 0.000000306 30 6 0.000000516 -0.000000226 -0.000000227 31 6 0.000000047 -0.000000499 -0.000000313 32 1 -0.000002959 0.000003060 0.000002490 33 1 -0.000002247 0.000000693 0.000000929 34 1 0.000000597 0.000000364 0.000000300 35 1 0.000000337 -0.000001977 -0.000001333 36 1 -0.000000660 -0.000003159 -0.000001861 37 1 -0.000001301 -0.000001876 -0.000000971 38 1 -0.000001229 -0.000000687 -0.000000219 39 1 0.000001372 0.000001907 0.000000984 40 1 0.000001317 0.000000703 0.000000196 41 1 0.000001447 0.000001849 0.000000921 42 1 0.000001357 0.000001156 0.000000511 43 1 0.000000140 -0.000000803 -0.000000539 44 1 -0.000001838 -0.000001016 -0.000000361 45 1 -0.000001704 -0.000000575 -0.000000046 46 1 0.000002716 -0.000000430 -0.000000770 47 1 0.000002718 -0.000001950 -0.000001735 48 1 0.000002601 -0.000000952 -0.000001089 ------------------------------------------------------------------- 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 0.000000194 RMS 0.000000042 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= 2.73D-11 DEPred=-1.16D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.85909782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.037305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463414 9.476739 0.054006 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159729 5.095709 6 7 0 2.108409 10.875179 5.925188 7 7 0 2.701501 12.489249 4.454483 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502499 11 6 0 1.454733 12.114441 4.224617 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167634 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915006 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735313 5.973448 33 1 0 0.793850 12.501168 3.462049 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852003 10.484582 38 1 0 0.697515 5.832671 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542981 10.955984 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601253 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491483 2.827692 0.000000 6 N 5.917574 5.159557 6.045861 3.047681 1.349144 7 N 7.604052 5.269142 5.338173 4.416146 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619551 13.023934 8.918962 10.073616 10 C 7.198124 5.800810 5.913654 3.990304 2.080796 11 C 6.559099 3.966567 5.036755 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026180 5.293014 19 C 8.184145 11.505256 12.134858 7.886120 9.076858 20 C 3.979980 7.583739 9.424505 4.683723 5.987629 21 C 4.700483 8.667654 10.763173 5.996312 6.959427 22 C 6.075093 9.888158 11.540053 6.874733 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915328 24 C 6.290318 9.249860 9.821589 5.529572 7.076193 25 C 4.973019 7.936086 8.907328 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622583 32 H 7.992790 6.875019 6.525116 4.707906 3.122795 33 H 6.729543 3.346542 4.852769 4.245515 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001776 6.792883 37 H 4.426913 8.677551 11.295242 6.500009 7.202535 38 H 6.776695 10.749515 12.580609 7.893525 8.701423 39 H 7.115673 9.692863 9.658484 5.725151 7.416445 40 H 4.911195 7.321494 7.915235 3.567410 5.592551 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887210 4.508559 2.599714 5.991348 6.008801 43 H 7.368381 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472619 3.844578 6.735667 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080905 11.158407 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846277 0.000000 11 C 2.203408 1.322025 5.621239 11.238237 2.086595 12 C 2.430438 3.594992 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995486 8.000927 2.305009 7.760191 7.315955 18 C 5.206144 7.320038 1.376169 6.856137 6.510288 19 C 8.151391 10.288446 6.471241 1.163345 9.003689 20 C 5.573498 7.803284 2.454857 5.389480 6.795813 21 C 6.460441 8.717494 3.724406 4.831534 7.646251 22 C 7.173283 9.427697 4.867728 3.509034 8.248518 23 C 7.104954 9.308393 5.075074 2.592286 8.078904 24 C 6.306502 8.455400 4.238823 3.509326 7.274759 25 C 5.490392 7.664120 2.858258 4.832229 6.592974 26 C 3.957616 4.230525 4.394417 11.253336 4.541636 27 C 4.286472 4.257659 5.157168 11.402654 4.592794 28 C 5.350707 4.781393 6.512092 12.711645 5.402996 29 C 6.051364 5.254560 7.186048 13.809896 6.095212 30 C 5.823454 5.228180 6.663108 13.695451 6.055954 31 C 4.846473 4.735927 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333960 9.546212 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859378 8.892609 3.348997 7.722076 8.169201 37 H 6.822572 9.040799 4.065991 5.637480 8.038259 38 H 7.993623 10.234028 5.828127 3.490047 9.040031 39 H 6.579158 8.605067 4.881075 3.490968 7.419626 40 H 5.108974 7.160989 2.511432 5.648299 6.179027 41 H 4.072609 4.328644 4.902460 10.587072 4.387706 42 H 6.988546 5.960146 8.262370 14.807789 6.902707 43 H 6.628558 5.918231 7.425753 14.614154 6.840093 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852761 2.959200 9.580331 6.575516 47 H 6.617592 7.836832 3.472902 10.541606 7.684863 48 H 6.029051 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691865 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280049 8.883221 8.850712 8.889016 9.228090 20 C 7.320537 5.299246 5.225586 4.916118 5.463735 21 C 8.294828 6.323213 6.462134 6.129663 6.763792 22 C 9.166003 7.399224 7.522831 7.323896 7.872013 23 C 9.168651 7.597674 7.555120 7.514636 7.902948 24 C 8.297189 6.772478 6.532923 6.569593 6.831158 25 C 7.330993 5.582349 5.284281 5.209800 5.523555 26 C 3.187112 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688151 28 C 4.185275 4.691547 3.804255 4.784205 4.697730 29 C 4.494301 5.048773 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526306 4.801460 5.821276 34 H 4.363968 2.663329 1.921356 2.472349 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534407 6.468456 6.753674 6.299218 7.052526 38 H 9.997453 8.253896 8.482753 8.257866 8.857809 39 H 8.553818 7.242111 6.880427 7.045115 7.164638 40 H 6.797470 5.117069 4.578748 4.582207 4.736055 41 H 3.863159 3.802518 2.722929 3.875169 3.838197 42 H 5.318319 6.093917 5.431328 6.189493 6.109575 43 H 4.864506 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524011 12.809453 9.495017 30 C 5.864772 8.201851 7.933825 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758226 7.926042 7.030341 8.799373 7.104480 33 H 5.676930 7.564178 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639022 13.542158 9.826065 44 H 3.359455 5.080235 4.953285 9.799769 6.063458 45 H 2.558978 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864030 8.295924 8.019443 7.269367 6.781771 33 H 9.012488 9.970222 10.029839 9.139207 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305830 6.341274 42 H 11.858817 12.839132 12.658989 11.461000 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414795 7.393734 7.255765 6.089315 4.861987 47 H 6.811165 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973833 7.048265 33 H 3.029094 3.507968 3.875455 3.858538 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764320 12.310587 39 H 8.075401 8.097078 9.379271 10.520264 10.510320 40 H 5.840396 6.067572 7.410624 8.422302 8.265248 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491313 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984729 4.935569 0.000000 35 H 2.822148 7.099982 4.714191 3.478507 0.000000 36 H 7.829288 8.731070 8.488425 5.171716 5.219332 37 H 9.082421 8.324454 9.186720 5.558868 6.815402 38 H 10.966866 9.044788 10.806479 6.942928 8.936758 39 H 9.374397 7.322484 9.420370 4.961582 8.060693 40 H 7.073841 6.434589 7.515172 2.703147 5.604243 41 H 3.371245 5.057959 4.092992 3.176182 4.531401 42 H 3.392061 7.731035 4.620598 6.934213 6.071464 43 H 2.137768 7.852763 3.940807 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552762 3.055525 46 H 4.260151 7.309915 6.158309 2.615795 3.063792 47 H 4.433395 8.529697 6.745955 3.862674 2.517371 48 H 3.079701 7.765086 5.621470 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243508 5.377674 42 H 11.087141 12.184155 13.834913 11.494840 9.443035 43 H 9.714822 11.114480 13.068566 11.478654 9.188324 44 H 5.966162 7.011632 8.965310 8.253361 6.074649 45 H 4.771188 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424835 6.308779 3.967851 47 H 5.432718 7.011898 8.900542 7.515432 5.117068 48 H 6.732092 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455239 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717454968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173395646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.89D-15 for 1295. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2410 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2413 609. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000209 -0.000003005 -0.000001893 2 9 -0.000000552 -0.000001570 -0.000000865 3 9 0.000002037 0.000002649 0.000001349 4 8 0.000000629 0.000000695 0.000000529 5 7 -0.000002056 0.000000472 0.000000956 6 7 -0.000002432 0.000001559 0.000001331 7 7 -0.000002729 0.000002258 0.000002116 8 7 0.000000532 -0.000000883 -0.000000681 9 7 0.000000161 0.000001944 0.000001262 10 6 -0.000002666 0.000002309 0.000001710 11 6 -0.000002244 0.000001090 0.000001050 12 6 -0.000001406 -0.000000241 0.000000080 13 6 0.000000055 -0.000000220 -0.000000085 14 6 0.000000779 -0.000001269 -0.000000991 15 6 0.000002290 -0.000001232 -0.000001232 16 6 0.000000385 -0.000001552 -0.000001071 17 6 -0.000000326 -0.000002586 -0.000001489 18 6 -0.000000056 -0.000001372 -0.000000934 19 6 -0.000000003 0.000001418 0.000000790 20 6 0.000000023 -0.000000690 -0.000000493 21 6 -0.000000674 -0.000001110 -0.000000440 22 6 -0.000000781 -0.000000348 -0.000000113 23 6 0.000000197 0.000000643 0.000000386 24 6 0.000000825 0.000001079 0.000000586 25 6 0.000000790 0.000000419 0.000000117 26 6 0.000000510 0.000000173 -0.000000014 27 6 0.000001106 0.000001276 0.000000634 28 6 0.000001627 0.000001576 0.000000610 29 6 0.000001074 0.000000867 0.000000404 30 6 0.000000395 -0.000000189 -0.000000207 31 6 0.000000266 -0.000000555 -0.000000429 32 1 -0.000003045 0.000003034 0.000002495 33 1 -0.000002332 0.000000701 0.000000812 34 1 0.000000504 0.000000547 0.000000078 35 1 0.000000374 -0.000001979 -0.000001319 36 1 -0.000000742 -0.000003137 -0.000001909 37 1 -0.000001296 -0.000001914 -0.000000972 38 1 -0.000001242 -0.000000703 -0.000000222 39 1 0.000001371 0.000001935 0.000000965 40 1 0.000001339 0.000000697 0.000000214 41 1 0.000001465 0.000001850 0.000000909 42 1 0.000001380 0.000001158 0.000000469 43 1 0.000000176 -0.000000805 -0.000000544 44 1 -0.000001826 -0.000001022 -0.000000271 45 1 -0.000001708 -0.000000692 -0.000000130 46 1 0.000002705 -0.000000423 -0.000000760 47 1 0.000002735 -0.000001899 -0.000001712 48 1 0.000002594 -0.000000953 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 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= -1.09D-11 DEPred=-1.04D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.29282847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.918452D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053993 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095714 6 7 0 2.108398 10.875176 5.925215 7 7 0 2.701528 12.489224 4.454500 8 7 0 -0.529408 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051157 11.699287 5.502532 11 6 0 1.454762 12.114421 4.224617 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201431 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417448 10.052384 22 6 0 0.857293 5.853078 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295249 5.915032 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033166 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735296 5.973497 33 1 0 0.793895 12.501143 3.462032 34 1 0 0.850296 7.942219 5.352174 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739560 7.104301 8.979497 37 1 0 -0.985712 6.851969 10.484578 38 1 0 0.697500 5.832642 11.965093 39 1 0 3.163992 4.935047 8.549194 40 1 0 1.454700 5.937310 7.061545 41 1 0 1.972475 8.706362 2.480773 42 1 0 0.542966 10.955976 -0.885304 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974818 11.057158 4.873906 45 1 0 -0.276673 10.078846 6.177616 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273624 6.494580 3.601254 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858398 5.491497 2.827684 0.000000 6 N 5.917563 5.159565 6.045902 3.047686 1.349144 7 N 7.604054 5.269162 5.338194 4.416129 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344872 12.619550 13.023939 8.918964 10.073599 10 C 7.198116 5.800825 5.913697 3.990299 2.080796 11 C 6.559109 3.966584 5.036753 3.752902 1.344753 12 C 4.052499 3.005825 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648897 2.946743 5.025110 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683723 5.987618 21 C 4.700482 8.667660 10.763182 5.996319 6.959430 22 C 6.075093 9.888163 11.540062 6.874739 7.861841 23 C 6.759628 10.151787 11.112559 6.676679 7.915313 24 C 6.290320 9.249855 9.821585 5.529566 7.076163 25 C 4.973020 7.936081 8.907322 4.400379 6.065008 26 C 5.254783 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602478 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628849 31 C 5.593851 1.355670 4.073099 3.684500 3.622593 32 H 7.992776 6.875034 6.525174 4.707905 3.122795 33 H 6.729562 3.346560 4.852738 4.245487 2.133539 34 H 4.077372 4.769266 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792883 37 H 4.426912 8.677563 11.295256 6.500022 7.202551 38 H 6.776694 10.749523 12.580623 7.893535 8.701430 39 H 7.115675 9.692854 9.658475 5.725140 7.416404 40 H 4.911198 7.321483 7.915222 3.567392 5.592508 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008817 43 H 7.368381 2.559783 4.514116 5.766954 5.365674 44 H 4.108972 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844570 6.735673 2.717858 2.046436 46 H 4.221852 4.646649 5.538267 2.603948 5.144011 47 H 3.518541 4.379377 6.626887 3.933199 5.938421 48 H 4.646039 3.475290 4.927539 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428070 6.389129 0.000000 9 N 9.080878 11.158365 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846234 0.000000 11 C 2.203407 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268521 4.342278 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397471 1.304278 8.879969 5.967624 17 C 5.995469 8.000921 2.305009 7.760191 7.315939 18 C 5.206124 7.320022 1.376169 6.856138 6.510265 19 C 8.151364 10.288405 6.471241 1.163345 9.003647 20 C 5.573474 7.803260 2.454857 5.389480 6.795782 21 C 6.460430 8.717485 3.724408 4.831534 7.646235 22 C 7.173269 9.427681 4.867730 3.509034 8.248496 23 C 7.104927 9.308357 5.075075 2.592286 8.078864 24 C 6.306463 8.455346 4.238822 3.509326 7.274704 25 C 5.490352 7.664071 2.858257 4.832229 6.592922 26 C 3.957636 4.230536 4.394417 11.253338 4.541656 27 C 4.286503 4.257670 5.157167 11.402658 4.592824 28 C 5.350744 4.781415 6.512091 12.711650 5.403036 29 C 6.051398 5.254591 7.186047 13.809900 6.095253 30 C 5.823480 5.228211 6.663107 13.695453 6.055988 31 C 4.846492 4.735948 5.331369 12.482962 5.329602 32 H 2.100616 2.150656 6.333935 9.546157 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990804 1.872158 8.084275 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859361 8.892605 3.348997 7.722078 8.169185 37 H 6.822573 9.040808 4.065994 5.637479 8.038257 38 H 7.993617 10.234022 5.828129 3.490046 9.040018 39 H 6.579109 8.604997 4.881074 3.490969 7.419557 40 H 5.108922 7.160924 2.511430 5.648299 6.178963 41 H 4.072642 4.328644 4.902458 10.587077 4.387731 42 H 6.988582 5.960181 8.262369 14.807793 6.902752 43 H 6.628582 5.918265 7.425753 14.614156 6.840126 44 H 3.262605 3.967649 4.052725 10.891573 4.125043 45 H 2.527135 4.201039 2.745383 9.134487 3.762448 46 H 5.590979 6.852753 2.959202 9.580337 6.575515 47 H 6.617592 7.836831 3.472904 10.541611 7.684863 48 H 6.029061 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661970 4.345315 19 C 10.280023 8.883220 8.850713 8.889018 9.228094 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294830 6.323225 6.462142 6.129666 6.763791 22 C 9.165998 7.399233 7.522838 7.323898 7.872013 23 C 9.168628 7.597674 7.555122 7.514637 7.902952 24 C 8.297149 6.772467 6.532918 6.569593 6.831164 25 C 7.330955 5.582337 5.284275 5.209799 5.523561 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688147 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494312 5.048776 4.347008 5.135726 5.138225 30 C 4.200978 4.366716 3.844401 4.425720 4.666320 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801458 5.821268 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685927 5.840159 4.953271 5.697673 37 H 8.534426 6.468478 6.753688 6.299222 7.052523 38 H 9.997458 8.253911 8.482763 8.257869 8.857808 39 H 8.553762 7.242093 6.880417 7.045114 7.164646 40 H 6.797416 5.117046 4.578734 4.582205 4.736065 41 H 3.863145 3.802522 2.722930 3.875166 3.838192 42 H 5.318332 6.093920 5.431328 6.189490 6.109569 43 H 4.864528 5.049448 4.694522 5.099555 5.379721 44 H 2.728047 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988104 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809455 9.495018 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758212 7.926017 7.030312 8.799320 7.104441 33 H 5.676930 7.564190 7.156227 11.192511 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639022 13.542159 9.826066 44 H 3.359463 5.080248 4.953294 9.799772 6.063465 45 H 2.558974 3.872417 3.486079 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949290 7.849506 6.649630 27 C 8.627090 9.520717 9.268771 8.057576 6.989296 28 C 10.013388 10.905027 10.627663 9.395687 8.354497 29 C 10.780255 11.773028 11.622379 10.444192 9.319613 30 C 10.267462 11.363591 11.376931 10.291421 9.073730 31 C 8.911883 10.034655 10.110802 9.076648 7.824022 32 H 7.864004 8.295892 8.019392 7.269302 6.781711 33 H 9.012497 9.970224 10.029821 9.139171 8.090587 34 H 5.029988 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568085 7.305826 6.341268 42 H 11.858825 12.839140 12.658991 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956718 44 H 7.009045 8.164353 8.485000 7.726749 6.498026 45 H 5.334282 6.431835 6.740007 6.042420 4.861749 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110144 5.798323 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188460 6.973883 7.048304 33 H 3.029078 3.507939 3.875430 3.858526 3.417127 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009088 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272390 9.073486 10.446862 11.099644 10.461893 38 H 9.975340 10.539760 11.925055 12.764332 12.310598 39 H 8.075391 8.097068 9.379261 10.520254 10.510310 40 H 5.840383 6.067558 7.410611 8.422290 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748973 5.679651 6.002523 5.433623 48 H 2.665099 3.207609 3.966965 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984716 4.935545 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829289 8.731044 8.488441 5.171716 5.219331 37 H 9.082433 8.324443 9.186747 5.558879 6.815407 38 H 10.966876 9.044763 10.806491 6.942936 8.936761 39 H 9.374387 7.322406 9.420318 4.961573 8.060690 40 H 7.073830 6.434519 7.515122 2.703131 5.604241 41 H 3.371245 5.057994 4.092956 3.176184 4.531398 42 H 3.392061 7.731091 4.620589 6.934213 6.071461 43 H 2.137768 7.852801 3.940820 6.552823 4.572769 44 H 2.797187 5.163289 2.684554 3.641789 2.565133 45 H 4.096346 4.613387 3.793156 2.552761 3.055518 46 H 4.260151 7.309917 6.158292 2.615798 3.063792 47 H 4.433394 8.529697 6.745951 3.862675 2.517371 48 H 3.079701 7.765099 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732155 9.991805 7.243498 5.377659 42 H 11.087140 12.184168 13.834925 11.494830 9.443023 43 H 9.714823 11.114493 13.068576 11.478645 9.188313 44 H 5.966176 7.011659 8.965330 8.253347 6.074633 45 H 4.771191 5.428203 7.243904 6.627309 4.575074 46 H 5.814044 6.860935 8.424834 6.308789 3.967864 47 H 5.432711 7.011889 8.900536 7.515445 5.117085 48 H 6.732089 8.111673 9.907496 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455233 6.092838 4.758841 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844834 48 H 3.563053 5.188492 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716770418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172711405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000014 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3421 1023. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 -0.000003032 -0.000001856 2 9 -0.000000473 -0.000001595 -0.000000963 3 9 0.000002181 0.000002636 0.000001261 4 8 0.000000635 0.000000795 0.000000230 5 7 -0.000002084 0.000000822 0.000000745 6 7 -0.000002090 0.000001306 0.000001312 7 7 -0.000002821 0.000002028 0.000001820 8 7 0.000000392 -0.000000891 -0.000000676 9 7 0.000000132 0.000001939 0.000001230 10 6 -0.000002733 0.000002393 0.000002056 11 6 -0.000002477 0.000001204 0.000001233 12 6 -0.000001441 -0.000000452 -0.000000018 13 6 0.000000181 -0.000000111 -0.000000153 14 6 0.000000757 -0.000001314 -0.000000937 15 6 0.000002295 -0.000001068 -0.000001073 16 6 0.000000322 -0.000001686 -0.000001140 17 6 -0.000000429 -0.000002513 -0.000001633 18 6 0.000000023 -0.000001408 -0.000000805 19 6 -0.000000038 0.000001491 0.000000734 20 6 0.000000036 -0.000000676 -0.000000403 21 6 -0.000000712 -0.000001043 -0.000000587 22 6 -0.000000461 -0.000000488 -0.000000192 23 6 0.000000069 0.000000667 0.000000523 24 6 0.000000761 0.000001071 0.000000674 25 6 0.000000798 0.000000362 0.000000108 26 6 0.000000512 0.000000184 0.000000059 27 6 0.000001242 0.000001255 0.000000554 28 6 0.000001332 0.000001609 0.000000858 29 6 0.000001167 0.000000876 0.000000318 30 6 0.000000510 -0.000000226 -0.000000225 31 6 0.000000067 -0.000000499 -0.000000336 32 1 -0.000002991 0.000003047 0.000002483 33 1 -0.000002288 0.000000713 0.000000889 34 1 0.000000588 0.000000379 0.000000279 35 1 0.000000338 -0.000001977 -0.000001333 36 1 -0.000000660 -0.000003157 -0.000001865 37 1 -0.000001306 -0.000001867 -0.000000976 38 1 -0.000001241 -0.000000673 -0.000000239 39 1 0.000001342 0.000001917 0.000000972 40 1 0.000001308 0.000000702 0.000000183 41 1 0.000001450 0.000001849 0.000000921 42 1 0.000001360 0.000001157 0.000000506 43 1 0.000000143 -0.000000804 -0.000000538 44 1 -0.000001834 -0.000001018 -0.000000352 45 1 -0.000001702 -0.000000581 -0.000000054 46 1 0.000002716 -0.000000430 -0.000000769 47 1 0.000002722 -0.000001944 -0.000001734 48 1 0.000002600 -0.000000951 -0.000001089 ------------------------------------------------------------------- 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 0.000000201 RMS 0.000000041 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= 4.55D-12 DEPred=-7.92D-12 R=-5.74D-01 Trust test=-5.74D-01 RLast= 6.48D-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 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.25220763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.266972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706141 2 9 0 -2.014574 10.796672 2.824238 3 9 0 2.463418 9.476744 0.054010 4 8 0 1.049185 8.394198 4.507039 5 7 0 1.083133 11.159730 5.095708 6 7 0 2.108409 10.875178 5.925183 7 7 0 2.701495 12.489255 4.454482 8 7 0 -0.529409 7.361503 6.476528 9 7 0 3.815038 4.264635 11.912755 10 6 0 3.051151 11.699306 5.502494 11 6 0 1.454726 12.114446 4.224619 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084153 9.167633 4.204679 14 6 0 -1.387672 8.321919 4.372471 15 6 0 -1.376571 7.099657 3.447252 16 6 0 -1.519660 7.874140 5.799959 17 6 0 -2.201429 7.296652 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736813 11.211172 20 6 0 0.111803 6.450757 8.664154 21 6 0 -0.089837 6.417471 10.052388 22 6 0 0.857304 5.853098 10.892014 23 6 0 2.034603 5.316316 10.349437 24 6 0 2.251947 5.351318 8.964666 25 6 0 1.295232 5.914998 8.134222 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203456 9.323690 2.033175 28 6 0 1.350296 9.800761 0.738577 29 6 0 0.393821 10.599939 0.128342 30 6 0 -0.749689 10.926431 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024244 11.735316 5.973440 33 1 0 0.793840 12.501174 3.462054 34 1 0 0.850299 7.942212 5.352176 35 1 0 -2.242558 8.956601 4.125284 36 1 0 -2.739556 7.104313 8.979503 37 1 0 -0.985687 6.852017 10.484583 38 1 0 0.697522 5.832684 11.965099 39 1 0 3.163961 4.934985 8.549188 40 1 0 1.454671 5.937255 7.061541 41 1 0 1.972487 8.706369 2.480785 42 1 0 0.542985 10.955987 -0.885293 43 1 0 -1.530228 11.547964 0.425601 44 1 0 -0.974826 11.057145 4.873913 45 1 0 -0.276665 10.078841 6.177621 46 1 0 -0.498250 6.482897 3.650942 47 1 0 -2.273617 6.494573 3.601252 48 1 0 -1.346436 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414144 3.858390 5.491480 2.827693 0.000000 6 N 5.917574 5.159556 6.045852 3.047679 1.349144 7 N 7.604049 5.269140 5.338170 4.416150 2.190412 8 N 2.553796 5.229276 7.394593 2.727142 4.351262 9 N 9.344871 12.619550 13.023932 8.918961 10.073618 10 C 7.198123 5.800808 5.913645 3.990305 2.080797 11 C 6.559095 3.966565 5.036756 3.752928 1.344753 12 C 4.052490 3.005828 5.794334 2.422953 1.442408 13 C 4.016689 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900307 2.441640 3.831594 15 C 3.744797 3.803040 5.648908 2.946740 5.025111 16 C 1.735309 4.200124 7.172808 2.922510 4.250365 17 C 1.714951 6.302184 9.520448 4.940415 5.874492 18 C 2.541750 6.310322 8.754661 4.026179 5.293014 19 C 8.184144 11.505255 12.134857 7.886119 9.076860 20 C 3.979980 7.583738 9.424505 4.683722 5.987630 21 C 4.700483 8.667651 10.763171 5.996309 6.959422 22 C 6.075093 9.888156 11.540050 6.874730 7.861838 23 C 6.759627 10.151786 11.112555 6.676677 7.915330 24 C 6.290318 9.249862 9.821592 5.529574 7.076200 25 C 4.973019 7.936088 8.907331 4.400390 6.065045 26 C 5.254781 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848389 3.620348 2.355913 4.946492 5.046111 30 C 6.926491 2.346925 3.614112 4.796912 4.628832 31 C 5.593849 1.355670 4.073099 3.684499 3.622581 32 H 7.992790 6.875016 6.525104 4.707905 3.122795 33 H 6.729538 3.346539 4.852776 4.245521 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236111 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214320 10.600180 6.001775 6.792880 37 H 4.426914 8.677546 11.295237 6.500004 7.202526 38 H 6.776696 10.749511 12.580605 7.893521 8.701416 39 H 7.115673 9.692867 9.658489 5.725155 7.416457 40 H 4.911194 7.321497 7.915241 3.567417 5.592565 41 H 6.561701 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008798 43 H 7.368380 2.559783 4.514116 5.766953 5.365658 44 H 4.108952 2.313026 6.127859 3.364893 2.072417 45 H 3.472616 3.844579 6.735666 2.717856 2.046437 46 H 4.221858 4.646647 5.538278 2.603945 5.144014 47 H 3.518552 4.379374 6.626898 3.933197 5.938422 48 H 4.646045 3.475287 4.927550 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389151 0.000000 9 N 9.080908 11.158414 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846284 0.000000 11 C 2.203407 1.322025 5.621241 11.238241 2.086595 12 C 2.430439 3.594993 3.343565 9.958882 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704366 6.833220 3.156384 10.327386 6.707124 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995487 8.000926 2.305009 7.760191 7.315956 18 C 5.206146 7.320039 1.376169 6.856137 6.510290 19 C 8.151395 10.288452 6.471240 1.163345 9.003696 20 C 5.573500 7.803288 2.454857 5.389480 6.795817 21 C 6.460439 8.717491 3.724406 4.831534 7.646249 22 C 7.173282 9.427695 4.867728 3.509034 8.248517 23 C 7.104958 9.308399 5.075074 2.592286 8.078910 24 C 6.306512 8.455412 4.238823 3.509325 7.274772 25 C 5.490401 7.664132 2.858259 4.832229 6.592986 26 C 3.957611 4.230524 4.394417 11.253335 4.541633 27 C 4.286465 4.257658 5.157168 11.402653 4.592788 28 C 5.350699 4.781389 6.512092 12.711644 5.402989 29 C 6.051358 5.254555 7.186048 13.809895 6.095205 30 C 5.823449 5.228176 6.663108 13.695450 6.055948 31 C 4.846470 4.735924 5.331370 12.482959 5.329574 32 H 2.100616 2.150656 6.333964 9.546220 1.081664 33 H 3.230938 2.150396 6.103627 12.181239 3.146720 34 H 3.242449 4.990830 1.872160 8.084272 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859378 8.892607 3.348997 7.722076 8.169201 37 H 6.822565 9.040790 4.065990 5.637480 8.038251 38 H 7.993618 10.234022 5.828126 3.490047 9.040026 39 H 6.579171 8.605085 4.881075 3.490967 7.419644 40 H 5.108989 7.161007 2.511433 5.648299 6.179045 41 H 4.072602 4.328644 4.902460 10.587071 4.387700 42 H 6.988538 5.960140 8.262370 14.807788 6.902699 43 H 6.628554 5.918225 7.425753 14.614153 6.840087 44 H 3.262610 3.967644 4.052720 10.891570 4.125043 45 H 2.527144 4.201040 2.745387 9.134484 3.762454 46 H 5.590973 6.852764 2.959198 9.580329 6.575516 47 H 6.617591 7.836833 3.472901 10.541605 7.684863 48 H 6.029048 6.810066 4.157567 11.271056 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811080 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732610 4.781330 3.914692 4.691866 18 C 6.619175 4.331635 4.226596 3.661970 4.345316 19 C 10.280053 8.883220 8.850711 8.889015 9.228088 20 C 7.320539 5.299245 5.225585 4.916118 5.463735 21 C 8.294824 6.323207 6.462131 6.129662 6.763792 22 C 9.166000 7.399219 7.522828 7.323895 7.872013 23 C 9.168655 7.597674 7.555120 7.514635 7.902947 24 C 8.297199 6.772481 6.532925 6.569593 6.831156 25 C 7.331003 5.582353 5.284284 5.209800 5.523553 26 C 3.187112 2.502818 1.520209 2.534755 3.001415 27 C 3.557229 3.558727 2.529371 3.631775 3.688153 28 C 4.185275 4.691546 3.804255 4.784205 4.697732 29 C 4.494299 5.048773 4.347008 5.135730 5.138232 30 C 4.200959 4.366714 3.844401 4.425721 4.666323 31 C 3.552301 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157561 6.595696 7.552467 33 H 1.080664 2.847655 3.526310 4.801461 5.821279 34 H 4.363973 2.663330 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080988 5.685917 5.840155 4.953272 5.697679 37 H 8.534397 6.468447 6.753669 6.299216 7.052527 38 H 9.997446 8.253889 8.482749 8.257864 8.857810 39 H 8.553833 7.242118 6.880430 7.045116 7.164635 40 H 6.797485 5.117077 4.578753 4.582208 4.736052 41 H 3.863162 3.802517 2.722929 3.875170 3.838199 42 H 5.318317 6.093916 5.431328 6.189494 6.109577 43 H 4.864503 5.049447 4.694522 5.099556 5.379723 44 H 2.728038 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988118 4.210843 2.772347 2.166489 1.092396 47 H 6.772895 4.711547 3.507582 2.172297 1.092948 48 H 5.768990 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202176 6.705159 27 C 4.868800 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406489 7.713096 32 H 6.758228 7.926043 7.030345 8.799381 7.104485 33 H 5.676929 7.564173 7.156227 11.192536 8.008407 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673438 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359453 5.080230 4.953283 9.799768 6.063456 45 H 2.558978 3.872412 3.486077 8.044665 4.415512 46 H 2.756285 4.797815 4.168873 8.518039 5.050296 47 H 2.702955 4.532701 4.421028 9.433048 5.596886 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968025 8.999711 8.949288 7.849513 6.649638 27 C 8.627079 9.520706 9.268768 8.057582 6.989305 28 C 10.013376 10.905015 10.627660 9.395693 8.354505 29 C 10.780244 11.773018 11.622376 10.444198 9.319621 30 C 10.267452 11.363581 11.376929 10.291428 9.073737 31 C 8.911872 10.034646 10.110800 9.076654 7.824029 32 H 7.864029 8.295925 8.019450 7.269381 6.781784 33 H 9.012483 9.970219 10.029842 9.139216 8.090629 34 H 5.029978 5.920663 5.768061 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951735 8.568081 7.305832 6.341277 42 H 11.858814 12.839129 12.658988 11.461002 10.359977 43 H 11.003259 12.152267 12.248428 11.207984 9.956725 44 H 7.009022 8.164334 8.484996 7.726758 6.498035 45 H 5.334263 6.431819 6.740004 6.042431 4.861763 46 H 6.414795 7.393733 7.255763 6.089312 4.861984 47 H 6.811167 7.960488 8.092407 7.110132 5.798311 48 H 7.818127 8.910501 8.888985 7.764517 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507763 5.412806 6.188399 6.973823 7.048258 33 H 3.029098 3.507975 3.875461 3.858541 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101935 36 H 7.271821 8.290021 9.587001 10.019007 9.199506 37 H 8.272372 9.073467 10.446843 11.099626 10.461875 38 H 9.975325 10.539743 11.925038 12.764316 12.310583 39 H 8.075405 8.097082 9.379275 10.520268 10.510323 40 H 5.840401 6.067578 7.410630 8.422308 8.265252 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108589 5.413743 46 H 3.330048 3.685522 4.786148 5.491315 5.257804 47 H 4.009233 4.748979 5.679660 6.002530 5.433626 48 H 2.665101 3.207616 3.966974 4.283604 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364385 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428310 4.984731 4.935574 0.000000 35 H 2.822147 7.099982 4.714190 3.478508 0.000000 36 H 7.829287 8.731071 8.488419 5.171715 5.219332 37 H 9.082415 8.324448 9.186709 5.558864 6.815401 38 H 10.966862 9.044784 10.806471 6.942924 8.936757 39 H 9.374400 7.322505 9.420384 4.961586 8.060694 40 H 7.073845 6.434608 7.515187 2.703154 5.604244 41 H 3.371245 5.057951 4.092999 3.176182 4.531401 42 H 3.392061 7.731024 4.620601 6.934213 6.071464 43 H 2.137768 7.852756 3.940806 6.552824 4.572770 44 H 2.797190 5.163291 2.684539 3.641789 2.565126 45 H 4.096349 4.613396 3.793150 2.552762 3.055527 46 H 4.260152 7.309914 6.158314 2.615794 3.063792 47 H 4.433395 8.529696 6.745957 3.862673 2.517371 48 H 3.079701 7.765083 5.621473 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732136 9.991787 7.243513 5.377681 42 H 11.087140 12.184149 13.834909 11.494844 9.443040 43 H 9.714821 11.114475 13.068562 11.478658 9.188328 44 H 5.966157 7.011622 8.965303 8.253366 6.074655 45 H 4.771184 5.428170 7.243880 6.627330 4.575103 46 H 5.814049 6.860940 8.424835 6.308775 3.967847 47 H 5.432722 7.011903 8.900545 7.515427 5.117063 48 H 6.732094 8.111674 9.907496 8.018151 5.634687 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509640 0.000000 45 H 4.539709 7.164214 6.067576 1.773178 0.000000 46 H 3.523867 6.455241 6.092840 4.758836 4.400456 47 H 4.917000 6.925789 6.014495 4.911577 4.844840 48 H 3.563060 5.188500 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718413360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174353965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 4.22D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3072 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1479. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000239 -0.000002986 -0.000001919 2 9 -0.000000543 -0.000001567 -0.000000870 3 9 0.000002038 0.000002646 0.000001347 4 8 0.000000621 0.000000698 0.000000549 5 7 -0.000001902 0.000000569 0.000000908 6 7 -0.000002485 0.000001557 0.000001368 7 7 -0.000002841 0.000002318 0.000002003 8 7 0.000000499 -0.000000883 -0.000000641 9 7 0.000000161 0.000001945 0.000001263 10 6 -0.000002677 0.000002194 0.000001797 11 6 -0.000002312 0.000001067 0.000001024 12 6 -0.000001394 -0.000000221 0.000000087 13 6 0.000000022 -0.000000240 -0.000000104 14 6 0.000000784 -0.000001256 -0.000000995 15 6 0.000002288 -0.000001242 -0.000001246 16 6 0.000000421 -0.000001559 -0.000001051 17 6 -0.000000276 -0.000002602 -0.000001479 18 6 -0.000000004 -0.000001381 -0.000000957 19 6 0.000000082 0.000001364 0.000000866 20 6 0.000000012 -0.000000682 -0.000000530 21 6 -0.000000670 -0.000001116 -0.000000451 22 6 -0.000000864 -0.000000306 -0.000000089 23 6 0.000000186 0.000000653 0.000000364 24 6 0.000000818 0.000001092 0.000000503 25 6 0.000000757 0.000000440 0.000000119 26 6 0.000000521 0.000000170 -0.000000024 27 6 0.000001075 0.000001279 0.000000660 28 6 0.000001633 0.000001576 0.000000598 29 6 0.000001082 0.000000865 0.000000398 30 6 0.000000374 -0.000000185 -0.000000191 31 6 0.000000282 -0.000000573 -0.000000420 32 1 -0.000003001 0.000003042 0.000002516 33 1 -0.000002283 0.000000683 0.000000855 34 1 0.000000498 0.000000561 0.000000059 35 1 0.000000382 -0.000001985 -0.000001316 36 1 -0.000000762 -0.000003138 -0.000001900 37 1 -0.000001298 -0.000001922 -0.000000969 38 1 -0.000001242 -0.000000709 -0.000000215 39 1 0.000001387 0.000001933 0.000000961 40 1 0.000001344 0.000000695 0.000000230 41 1 0.000001466 0.000001851 0.000000904 42 1 0.000001380 0.000001158 0.000000466 43 1 0.000000176 -0.000000802 -0.000000548 44 1 -0.000001820 -0.000001029 -0.000000256 45 1 -0.000001706 -0.000000700 -0.000000137 46 1 0.000002703 -0.000000422 -0.000000759 47 1 0.000002734 -0.000001897 -0.000001710 48 1 0.000002593 -0.000000955 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000043 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= -7.09D-11 DEPred=-1.27D-11 R= 5.60D+00 Trust test= 5.60D+00 RLast= 8.14D-05 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 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.30639332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151584D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14062 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54003 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66015 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70906 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.262520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095714 6 7 0 2.108398 10.875177 5.925215 7 7 0 2.701528 12.489224 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699288 5.502533 11 6 0 1.454761 12.114422 4.224617 12 6 0 -0.144500 10.404040 5.144507 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892010 23 6 0 2.034608 5.316327 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915031 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033165 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393805 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024239 11.735297 5.973498 33 1 0 0.793894 12.501143 3.462032 34 1 0 0.850297 7.942219 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104303 8.979497 37 1 0 -0.985710 6.851971 10.484578 38 1 0 0.697501 5.832644 11.965093 39 1 0 3.163991 4.935044 8.549194 40 1 0 1.454699 5.937308 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974819 11.057157 4.873907 45 1 0 -0.276672 10.078845 6.177616 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346444 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858398 5.491498 2.827683 0.000000 6 N 5.917562 5.159565 6.045903 3.047687 1.349144 7 N 7.604053 5.269162 5.338195 4.416129 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619550 13.023940 8.918964 10.073599 10 C 7.198114 5.800825 5.913699 3.990300 2.080796 11 C 6.559107 3.966583 5.036754 3.752902 1.344753 12 C 4.052497 3.005825 5.794340 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648897 2.946742 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987618 21 C 4.700482 8.667660 10.763182 5.996319 6.959429 22 C 6.075093 9.888163 11.540062 6.874739 7.861840 23 C 6.759628 10.151787 11.112560 6.676679 7.915313 24 C 6.290320 9.249855 9.821586 5.529567 7.076164 25 C 4.973020 7.936081 8.907323 4.400380 6.065009 26 C 5.254782 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602477 4.082177 1.346350 4.033659 4.571971 29 C 7.848387 3.620348 2.355913 4.946493 5.046130 30 C 6.926491 2.346925 3.614112 4.796913 4.628849 31 C 5.593851 1.355670 4.073099 3.684500 3.622593 32 H 7.992775 6.875034 6.525176 4.707906 3.122795 33 H 6.729560 3.346560 4.852738 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792882 37 H 4.426912 8.677562 11.295255 6.500022 7.202550 38 H 6.776694 10.749522 12.580622 7.893535 8.701428 39 H 7.115675 9.692855 9.658476 5.725141 7.416406 40 H 4.911198 7.321484 7.915223 3.567394 5.592510 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108970 2.313022 6.127860 3.364892 2.072418 45 H 3.472618 3.844571 6.735673 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603947 5.144011 47 H 3.518542 4.379377 6.626887 3.933199 5.938421 48 H 4.646040 3.475291 4.927539 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428070 6.389129 0.000000 9 N 9.080879 11.158366 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846235 0.000000 11 C 2.203407 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342278 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833218 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967624 17 C 5.995468 8.000920 2.305009 7.760191 7.315938 18 C 5.206124 7.320021 1.376169 6.856137 6.510264 19 C 8.151365 10.288406 6.471241 1.163345 9.003648 20 C 5.573474 7.803260 2.454857 5.389480 6.795782 21 C 6.460429 8.717484 3.724408 4.831533 7.646234 22 C 7.173269 9.427680 4.867730 3.509034 8.248495 23 C 7.104928 9.308357 5.075075 2.592286 8.078865 24 C 6.306465 8.455347 4.238822 3.509326 7.274706 25 C 5.490353 7.664072 2.858258 4.832229 6.592924 26 C 3.957637 4.230536 4.394417 11.253339 4.541656 27 C 4.286504 4.257671 5.157167 11.402659 4.592825 28 C 5.350745 4.781416 6.512091 12.711650 5.403037 29 C 6.051399 5.254592 7.186047 13.809900 6.095254 30 C 5.823481 5.228211 6.663107 13.695453 6.055988 31 C 4.846492 4.735948 5.331369 12.482962 5.329602 32 H 2.100616 2.150657 6.333935 9.546158 1.081664 33 H 3.230938 2.150396 6.103616 12.181212 3.146720 34 H 3.242442 4.990804 1.872158 8.084276 4.356829 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859360 8.892603 3.348997 7.722077 8.169183 37 H 6.822571 9.040806 4.065994 5.637479 8.038255 38 H 7.993616 10.234021 5.828129 3.490046 9.040016 39 H 6.579112 8.604999 4.881074 3.490969 7.419560 40 H 5.108925 7.160927 2.511430 5.648299 6.178965 41 H 4.072643 4.328645 4.902459 10.587078 4.387732 42 H 6.988583 5.960182 8.262369 14.807793 6.902753 43 H 6.628582 5.918265 7.425753 14.614156 6.840126 44 H 3.262605 3.967649 4.052725 10.891573 4.125042 45 H 2.527134 4.201039 2.745382 9.134487 3.762448 46 H 5.590979 6.852754 2.959202 9.580336 6.575516 47 H 6.617592 7.836831 3.472903 10.541610 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732617 4.781333 3.914692 4.691862 18 C 6.619167 4.331638 4.226599 3.661970 4.345315 19 C 10.280024 8.883220 8.850714 8.889018 9.228093 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323224 6.462142 6.129666 6.763791 22 C 9.165998 7.399233 7.522838 7.323898 7.872013 23 C 9.168628 7.597674 7.555122 7.514637 7.902951 24 C 8.297150 6.772468 6.532918 6.569593 6.831163 25 C 7.330956 5.582338 5.284276 5.209799 5.523561 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138226 30 C 4.200978 4.366716 3.844401 4.425720 4.666320 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595696 7.552473 33 H 1.080664 2.847656 3.526293 4.801458 5.821268 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685926 5.840158 4.953271 5.697674 37 H 8.534424 6.468477 6.753687 6.299222 7.052523 38 H 9.997457 8.253910 8.482763 8.257869 8.857808 39 H 8.553765 7.242094 6.880418 7.045114 7.164645 40 H 6.797418 5.117048 4.578735 4.582205 4.736064 41 H 3.863145 3.802523 2.722930 3.875166 3.838191 42 H 5.318333 6.093920 5.431328 6.189490 6.109570 43 H 4.864528 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524010 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406491 7.713097 32 H 6.758211 7.926016 7.030312 8.799321 7.104441 33 H 5.676930 7.564189 7.156226 11.192512 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359462 5.080247 4.953294 9.799772 6.063464 45 H 2.558973 3.872416 3.486079 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649630 27 C 8.627090 9.520717 9.268772 8.057577 6.989297 28 C 10.013388 10.905027 10.627664 9.395688 8.354498 29 C 10.780254 11.773028 11.622379 10.444193 9.319614 30 C 10.267462 11.363590 11.376932 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824022 32 H 7.864003 8.295891 8.019393 7.269304 6.781713 33 H 9.012496 9.970224 10.029821 9.139172 8.090588 34 H 5.029988 5.920672 5.768063 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568086 7.305827 6.341269 42 H 11.858825 12.839140 12.658992 11.460997 10.359970 43 H 11.003269 12.152277 12.248430 11.207978 9.956719 44 H 7.009044 8.164352 8.485000 7.726749 6.498026 45 H 5.334282 6.431835 6.740007 6.042420 4.861749 46 H 6.414794 7.393734 7.255768 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412853 6.188461 6.973884 7.048305 33 H 3.029077 3.507939 3.875430 3.858526 3.417127 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019007 9.199507 37 H 8.272389 9.073485 10.446862 11.099643 10.461893 38 H 9.975339 10.539760 11.925055 12.764332 12.310597 39 H 8.075393 8.097069 9.379263 10.520256 10.510312 40 H 5.840384 6.067560 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984716 4.935545 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829289 8.731043 8.488439 5.171716 5.219331 37 H 9.082433 8.324440 9.186745 5.558879 6.815407 38 H 10.966876 9.044762 10.806490 6.942936 8.936761 39 H 9.374388 7.322409 9.420320 4.961575 8.060691 40 H 7.073831 6.434521 7.515124 2.703132 5.604241 41 H 3.371245 5.057996 4.092956 3.176184 4.531398 42 H 3.392061 7.731092 4.620589 6.934213 6.071461 43 H 2.137768 7.852802 3.940820 6.552823 4.572769 44 H 2.797188 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793157 2.552760 3.055519 46 H 4.260152 7.309918 6.158292 2.615798 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079701 7.765099 5.621461 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732155 9.991805 7.243499 5.377660 42 H 11.087140 12.184167 13.834925 11.494831 9.443024 43 H 9.714822 11.114492 13.068575 11.478646 9.188314 44 H 5.966175 7.011657 8.965329 8.253348 6.074634 45 H 4.771190 5.428202 7.243903 6.627310 4.575075 46 H 5.814044 6.860935 8.424834 6.308788 3.967863 47 H 5.432711 7.011889 8.900536 7.515444 5.117084 48 H 6.732089 8.111672 9.907496 8.018161 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844834 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716759371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172700377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.00D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000177 -0.000003051 -0.000001822 2 9 -0.000000477 -0.000001598 -0.000000958 3 9 0.000002182 0.000002636 0.000001263 4 8 0.000000668 0.000000798 0.000000194 5 7 -0.000002262 0.000000857 0.000000672 6 7 -0.000001932 0.000001242 0.000001380 7 7 -0.000002876 0.000001942 0.000001836 8 7 0.000000432 -0.000000920 -0.000000646 9 7 0.000000047 0.000001987 0.000001154 10 6 -0.000002733 0.000002489 0.000002023 11 6 -0.000002315 0.000001275 0.000001251 12 6 -0.000001492 -0.000000530 -0.000000040 13 6 0.000000208 -0.000000107 -0.000000135 14 6 0.000000761 -0.000001312 -0.000000945 15 6 0.000002293 -0.000001049 -0.000001051 16 6 0.000000252 -0.000001675 -0.000001183 17 6 -0.000000420 -0.000002507 -0.000001668 18 6 -0.000000017 -0.000001415 -0.000000727 19 6 0.000000357 0.000001265 0.000001076 20 6 0.000000031 -0.000000675 -0.000000375 21 6 -0.000000733 -0.000001015 -0.000000700 22 6 -0.000000652 -0.000000398 -0.000000127 23 6 -0.000000094 0.000000755 0.000000418 24 6 0.000000784 0.000001083 0.000000427 25 6 0.000000718 0.000000396 0.000000109 26 6 0.000000499 0.000000189 0.000000087 27 6 0.000001311 0.000001244 0.000000500 28 6 0.000001282 0.000001630 0.000000872 29 6 0.000001181 0.000000865 0.000000327 30 6 0.000000554 -0.000000235 -0.000000255 31 6 0.000000010 -0.000000456 -0.000000350 32 1 -0.000003022 0.000003042 0.000002468 33 1 -0.000002301 0.000000704 0.000000893 34 1 0.000000593 0.000000354 0.000000317 35 1 0.000000324 -0.000001965 -0.000001337 36 1 -0.000000632 -0.000003152 -0.000001891 37 1 -0.000001278 -0.000001876 -0.000000972 38 1 -0.000001213 -0.000000688 -0.000000194 39 1 0.000001387 0.000001889 0.000000992 40 1 0.000001318 0.000000697 0.000000191 41 1 0.000001448 0.000001846 0.000000930 42 1 0.000001354 0.000001154 0.000000521 43 1 0.000000140 -0.000000808 -0.000000531 44 1 -0.000001852 -0.000001001 -0.000000375 45 1 -0.000001704 -0.000000578 -0.000000023 46 1 0.000002723 -0.000000433 -0.000000767 47 1 0.000002719 -0.000001947 -0.000001734 48 1 0.000002602 -0.000000947 -0.000001096 ------------------------------------------------------------------- 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 0.000000295 RMS 0.000000053 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= 4.50D-11 DEPred=-1.26D-11 R=-3.57D+00 Trust test=-3.57D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.74323340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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 0.000028 0.000004 NO Predicted change in Energy=-1.769550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984136 6.706142 2 9 0 -2.014573 10.796670 2.824237 3 9 0 2.463422 9.476747 0.054013 4 8 0 1.049186 8.394198 4.507040 5 7 0 1.083131 11.159732 5.095707 6 7 0 2.108411 10.875181 5.925177 7 7 0 2.701487 12.489262 4.454478 8 7 0 -0.529409 7.361501 6.476528 9 7 0 3.815037 4.264629 11.912755 10 6 0 3.051149 11.699311 5.502487 11 6 0 1.454719 12.114451 4.224618 12 6 0 -0.144501 10.404034 5.144511 13 6 0 -0.084152 9.167632 4.204679 14 6 0 -1.387671 8.321918 4.372471 15 6 0 -1.376569 7.099656 3.447253 16 6 0 -1.519660 7.874140 5.799959 17 6 0 -2.201428 7.296654 8.061840 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016163 4.736808 11.211172 20 6 0 0.111803 6.450756 8.664155 21 6 0 -0.089834 6.417476 10.052389 22 6 0 0.857306 5.853102 10.892015 23 6 0 2.034602 5.316313 10.349437 24 6 0 2.251943 5.351309 8.964665 25 6 0 1.295228 5.914990 8.134222 26 6 0 0.062678 9.644582 2.768715 27 6 0 1.203458 9.323691 2.033177 28 6 0 1.350299 9.800762 0.738580 29 6 0 0.393824 10.599941 0.128344 30 6 0 -0.749687 10.926430 0.851604 31 6 0 -0.894274 10.448265 2.144985 32 1 0 4.024244 11.735323 5.973430 33 1 0 0.793830 12.501179 3.462056 34 1 0 0.850299 7.942210 5.352177 35 1 0 -2.242557 8.956600 4.125283 36 1 0 -2.739555 7.104317 8.979505 37 1 0 -0.985681 6.852027 10.484585 38 1 0 0.697527 5.832692 11.965100 39 1 0 3.163954 4.934970 8.549187 40 1 0 1.454665 5.937244 7.061540 41 1 0 1.972489 8.706371 2.480787 42 1 0 0.542988 10.955989 -0.885291 43 1 0 -1.530227 11.547963 0.425601 44 1 0 -0.974828 11.057142 4.873914 45 1 0 -0.276664 10.078840 6.177622 46 1 0 -0.498248 6.482896 3.650944 47 1 0 -2.273615 6.494571 3.601252 48 1 0 -1.346433 7.412659 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414142 3.858388 5.491477 2.827695 0.000000 6 N 5.917575 5.159554 6.045843 3.047679 1.349144 7 N 7.604047 5.269135 5.338166 4.416154 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351265 9 N 9.344871 12.619551 13.023932 8.918961 10.073624 10 C 7.198123 5.800804 5.913636 3.990307 2.080797 11 C 6.559092 3.966561 5.036756 3.752932 1.344753 12 C 4.052487 3.005828 5.794333 2.422953 1.442408 13 C 4.016688 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900308 2.441640 3.831595 15 C 3.744799 3.803040 5.648909 2.946740 5.025111 16 C 1.735309 4.200124 7.172809 2.922511 4.250365 17 C 1.714951 6.302183 9.520448 4.940415 5.874491 18 C 2.541750 6.310322 8.754661 4.026179 5.293016 19 C 8.184145 11.505256 12.134857 7.886119 9.076865 20 C 3.979980 7.583738 9.424505 4.683722 5.987633 21 C 4.700483 8.667649 10.763168 5.996306 6.959421 22 C 6.075093 9.888154 11.540048 6.874728 7.861839 23 C 6.759627 10.151787 11.112555 6.676677 7.915335 24 C 6.290318 9.249863 9.821593 5.529576 7.076209 25 C 4.973018 7.936090 8.907333 4.400392 6.065054 26 C 5.254780 2.375997 3.627857 2.357634 2.958360 27 C 6.423554 3.626454 2.351176 2.647217 3.572760 28 C 7.602479 4.082177 1.346351 4.033657 4.571951 29 C 7.848389 3.620348 2.355913 4.946492 5.046108 30 C 6.926490 2.346925 3.614112 4.796912 4.628829 31 C 5.593848 1.355670 4.073099 3.684499 3.622578 32 H 7.992792 6.875012 6.525092 4.707906 3.122795 33 H 6.729532 3.346534 4.852781 4.245527 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236114 35 H 2.858916 2.265073 6.244361 3.361192 4.105571 36 H 2.451072 7.214318 10.600180 6.001774 6.792879 37 H 4.426914 8.677543 11.295233 6.500001 7.202521 38 H 6.776696 10.749509 12.580601 7.893518 8.701414 39 H 7.115672 9.692869 9.658492 5.725159 7.416469 40 H 4.911193 7.321500 7.915246 3.567422 5.592577 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887209 4.508559 2.599714 5.991348 6.008794 43 H 7.368379 2.559783 4.514116 5.766953 5.365654 44 H 4.108946 2.313027 6.127860 3.364893 2.072417 45 H 3.472615 3.844580 6.735664 2.717856 2.046438 46 H 4.221860 4.646647 5.538280 2.603945 5.144015 47 H 3.518555 4.379373 6.626900 3.933197 5.938422 48 H 4.646047 3.475287 4.927552 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428095 6.389155 0.000000 9 N 9.080917 11.158426 7.616915 0.000000 10 C 1.321595 1.358164 5.708393 9.846296 0.000000 11 C 2.203407 1.322025 5.621245 11.238249 2.086595 12 C 2.430439 3.594993 3.343565 9.958884 3.466709 13 C 3.268511 4.342282 2.936266 9.932650 4.233653 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704365 6.833220 3.156383 10.327385 6.707124 16 C 4.710077 6.397480 1.304278 8.879968 5.967640 17 C 5.995490 8.000926 2.305009 7.760191 7.315958 18 C 5.206151 7.320043 1.376169 6.856137 6.510296 19 C 8.151403 10.288463 6.471240 1.163345 9.003708 20 C 5.573506 7.803294 2.454856 5.389480 6.795824 21 C 6.460441 8.717492 3.724405 4.831534 7.646252 22 C 7.173285 9.427699 4.867727 3.509035 8.248522 23 C 7.104966 9.308409 5.075074 2.592286 8.078921 24 C 6.306524 8.455427 4.238823 3.509326 7.274788 25 C 5.490413 7.664146 2.858259 4.832229 6.593001 26 C 3.957607 4.230522 4.394418 11.253336 4.541628 27 C 4.286458 4.257655 5.157168 11.402653 4.592782 28 C 5.350692 4.781385 6.512093 12.711644 5.402980 29 C 6.051350 5.254548 7.186048 13.809895 6.095196 30 C 5.823443 5.228169 6.663108 13.695450 6.055941 31 C 4.846465 4.735919 5.331370 12.482960 5.329569 32 H 2.100616 2.150656 6.333970 9.546236 1.081663 33 H 3.230938 2.150396 6.103629 12.181246 3.146720 34 H 3.242451 4.990835 1.872161 8.084272 4.356850 35 H 5.084437 6.085364 3.317765 10.924914 6.119027 36 H 6.859381 8.892606 3.348997 7.722076 8.169203 37 H 6.822563 9.040786 4.065989 5.637481 8.038249 38 H 7.993619 10.234023 5.828126 3.490047 9.040029 39 H 6.579187 8.605105 4.881076 3.490968 7.419664 40 H 5.109004 7.161025 2.511433 5.648299 6.179064 41 H 4.072596 4.328644 4.902461 10.587071 4.387696 42 H 6.988531 5.960133 8.262370 14.807788 6.902689 43 H 6.628548 5.918217 7.425753 14.614154 6.840079 44 H 3.262610 3.967643 4.052719 10.891571 4.125043 45 H 2.527146 4.201040 2.745388 9.134485 3.762456 46 H 5.590972 6.852766 2.959197 9.580327 6.575517 47 H 6.617592 7.836833 3.472900 10.541603 7.684864 48 H 6.029046 6.810065 4.157566 11.271055 6.880215 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324494 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811081 3.913769 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162601 4.732607 4.781329 3.914692 4.691867 18 C 6.619177 4.331634 4.226596 3.661970 4.345316 19 C 10.280061 8.883222 8.850712 8.889015 9.228087 20 C 7.320543 5.299245 5.225585 4.916118 5.463734 21 C 8.294823 6.323204 6.462128 6.129662 6.763792 22 C 9.166001 7.399217 7.522826 7.323894 7.872012 23 C 9.168661 7.597675 7.555120 7.514635 7.902946 24 C 8.297210 6.772485 6.532926 6.569593 6.831153 25 C 7.331013 5.582357 5.284286 5.209800 5.523551 26 C 3.187112 2.502818 1.520209 2.534756 3.001416 27 C 3.557230 3.558726 2.529371 3.631775 3.688154 28 C 4.185274 4.691545 3.804254 4.784206 4.697734 29 C 4.494296 5.048772 4.347008 5.135730 5.138233 30 C 4.200955 4.366714 3.844401 4.425721 4.666324 31 C 3.552297 3.092130 2.557080 3.118732 3.625147 32 H 3.131220 4.453972 5.157560 6.595697 7.552467 33 H 1.080664 2.847654 3.526312 4.801461 5.821280 34 H 4.363978 2.663331 1.921356 2.472350 3.049193 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080985 5.685914 5.840154 4.953272 5.697681 37 H 8.534391 6.468441 6.753665 6.299215 7.052528 38 H 9.997444 8.253885 8.482746 8.257864 8.857810 39 H 8.553848 7.242124 6.880434 7.045116 7.164632 40 H 6.797500 5.117084 4.578757 4.582208 4.736049 41 H 3.863165 3.802517 2.722929 3.875171 3.838200 42 H 5.318314 6.093916 5.431328 6.189494 6.109578 43 H 4.864498 5.049447 4.694522 5.099556 5.379723 44 H 2.728037 1.090511 2.193496 2.811287 4.225927 45 H 3.309927 1.091117 2.181711 2.753122 4.188108 46 H 5.988120 4.210843 2.772347 2.166489 1.092396 47 H 6.772895 4.711547 3.507582 2.172297 1.092948 48 H 5.768990 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032173 2.500747 3.716805 1.403196 22 C 5.971901 4.410169 3.771771 2.451252 2.424113 23 C 6.314508 5.205651 4.263865 1.428942 2.797194 24 C 5.532181 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868800 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977048 8.524010 12.809452 9.495016 30 C 5.864772 8.201849 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758232 7.926047 7.030352 8.799396 7.104494 33 H 5.676929 7.564170 7.156227 11.192543 8.008409 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215508 6.611636 2.942249 37 H 4.824476 2.746894 2.727967 4.584413 2.163204 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175210 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026861 2.681370 4.593340 2.152986 41 H 4.889235 7.110348 6.236388 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359450 5.080225 4.953280 9.799769 6.063455 45 H 2.558979 3.872410 3.486076 8.044665 4.415512 46 H 2.756285 4.797815 4.168873 8.518038 5.050295 47 H 2.702956 4.532703 4.421029 9.433046 5.596885 48 H 3.435156 5.726859 5.396925 10.189356 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968023 8.999709 8.949288 7.849515 6.649640 27 C 8.627077 9.520704 9.268768 8.057584 6.989307 28 C 10.013374 10.905013 10.627659 9.395695 8.354507 29 C 10.780242 11.773016 11.622376 10.444200 9.319623 30 C 10.267450 11.363579 11.376929 10.291429 9.073739 31 C 8.911870 10.034644 10.110801 9.076656 7.824031 32 H 7.864035 8.295933 8.019464 7.269399 6.781801 33 H 9.012480 9.970218 10.029847 9.139225 8.090638 34 H 5.029976 5.920661 5.768060 4.661271 3.470930 35 H 6.797937 8.064088 8.383667 7.524511 6.151333 36 H 2.940043 4.261531 5.278849 5.290398 4.290510 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174434 8.951733 8.568081 7.305834 6.341279 42 H 11.858812 12.839127 12.658988 11.461004 10.359978 43 H 11.003257 12.152266 12.248428 11.207985 9.956727 44 H 7.009017 8.164330 8.484995 7.726760 6.498037 45 H 5.334259 6.431816 6.740005 6.042434 4.861767 46 H 6.414794 7.393732 7.255761 6.089308 4.861981 47 H 6.811168 7.960488 8.092406 7.110128 5.798308 48 H 7.818126 8.910501 8.888983 7.764514 6.488347 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507758 5.412799 6.188389 6.973813 7.048249 33 H 3.029101 3.507980 3.875466 3.858542 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101935 36 H 7.271820 8.290021 9.587000 10.019007 9.199505 37 H 8.272368 9.073463 10.446840 11.099622 10.461872 38 H 9.975322 10.539740 11.925035 12.764313 12.310580 39 H 8.075408 8.097085 9.379278 10.520271 10.510326 40 H 5.840405 6.067582 7.410634 8.422311 8.265256 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977383 4.907718 4.960109 4.030726 45 H 3.453170 4.465135 5.683970 6.108589 5.413744 46 H 3.330048 3.685524 4.786150 5.491316 5.257805 47 H 4.009233 4.748980 5.679661 6.002531 5.433626 48 H 2.665101 3.207617 3.966975 4.283606 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364379 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984734 4.935579 0.000000 35 H 2.822147 7.099982 4.714187 3.478508 0.000000 36 H 7.829286 8.731075 8.488414 5.171714 5.219332 37 H 9.082412 8.324448 9.186701 5.558861 6.815400 38 H 10.966859 9.044789 10.806468 6.942922 8.936757 39 H 9.374403 7.322528 9.420398 4.961589 8.060694 40 H 7.073849 6.434628 7.515200 2.703159 5.604245 41 H 3.371245 5.057944 4.093006 3.176182 4.531402 42 H 3.392061 7.731012 4.620602 6.934213 6.071464 43 H 2.137768 7.852747 3.940802 6.552824 4.572770 44 H 2.797191 5.163292 2.684536 3.641789 2.565125 45 H 4.096349 4.613397 3.793149 2.552762 3.055529 46 H 4.260152 7.309915 6.158317 2.615793 3.063792 47 H 4.433395 8.529697 6.745957 3.862673 2.517371 48 H 3.079702 7.765080 5.621474 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757324 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732133 9.991784 7.243516 5.377686 42 H 11.087140 12.184146 13.834905 11.494847 9.443044 43 H 9.714820 11.114472 13.068559 11.478660 9.188331 44 H 5.966152 7.011614 8.965298 8.253371 6.074661 45 H 4.771182 5.428163 7.243875 6.627335 4.575110 46 H 5.814051 6.860940 8.424835 6.308771 3.967842 47 H 5.432724 7.011905 8.900546 7.515422 5.117057 48 H 6.732096 8.111675 9.907496 8.018148 5.634684 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509641 0.000000 45 H 4.539708 7.164214 6.067576 1.773178 0.000000 46 H 3.523868 6.455243 6.092841 4.758835 4.400456 47 H 4.917001 6.925790 6.014495 4.911575 4.844841 48 H 3.563061 5.188502 4.586301 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718229834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174170359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000258 -0.000002972 -0.000001935 2 9 -0.000000542 -0.000001565 -0.000000868 3 9 0.000002034 0.000002644 0.000001347 4 8 0.000000604 0.000000700 0.000000583 5 7 -0.000001841 0.000000534 0.000000936 6 7 -0.000002552 0.000001612 0.000001347 7 7 -0.000002807 0.000002366 0.000001996 8 7 0.000000479 -0.000000867 -0.000000654 9 7 0.000000181 0.000001937 0.000001281 10 6 -0.000002685 0.000002127 0.000001814 11 6 -0.000002373 0.000001034 0.000001019 12 6 -0.000001360 -0.000000178 0.000000099 13 6 0.000000002 -0.000000238 -0.000000106 14 6 0.000000782 -0.000001252 -0.000000995 15 6 0.000002286 -0.000001264 -0.000001265 16 6 0.000000466 -0.000001564 -0.000001022 17 6 -0.000000271 -0.000002613 -0.000001459 18 6 0.000000022 -0.000001373 -0.000001018 19 6 -0.000000046 0.000001432 0.000000756 20 6 0.000000021 -0.000000685 -0.000000536 21 6 -0.000000644 -0.000001138 -0.000000428 22 6 -0.000000804 -0.000000336 -0.000000098 23 6 0.000000210 0.000000647 0.000000357 24 6 0.000000820 0.000001085 0.000000592 25 6 0.000000773 0.000000437 0.000000143 26 6 0.000000525 0.000000167 -0.000000048 27 6 0.000001028 0.000001286 0.000000697 28 6 0.000001676 0.000001561 0.000000580 29 6 0.000001067 0.000000871 0.000000396 30 6 0.000000344 -0.000000178 -0.000000173 31 6 0.000000326 -0.000000603 -0.000000412 32 1 -0.000002988 0.000003044 0.000002524 33 1 -0.000002287 0.000000690 0.000000841 34 1 0.000000488 0.000000579 0.000000029 35 1 0.000000394 -0.000001994 -0.000001312 36 1 -0.000000786 -0.000003139 -0.000001883 37 1 -0.000001310 -0.000001923 -0.000000963 38 1 -0.000001243 -0.000000712 -0.000000230 39 1 0.000001373 0.000001945 0.000000966 40 1 0.000001348 0.000000694 0.000000233 41 1 0.000001465 0.000001853 0.000000900 42 1 0.000001384 0.000001160 0.000000453 43 1 0.000000179 -0.000000800 -0.000000551 44 1 -0.000001807 -0.000001037 -0.000000239 45 1 -0.000001701 -0.000000704 -0.000000164 46 1 0.000002697 -0.000000419 -0.000000760 47 1 0.000002737 -0.000001894 -0.000001710 48 1 0.000002591 -0.000000958 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000053 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= 2.09D-11 DEPred=-1.77D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.12911465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.971541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463395 9.476726 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925218 7 7 0 2.701530 12.489223 4.454503 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699288 5.502536 11 6 0 1.454763 12.114420 4.224617 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417448 10.052384 22 6 0 0.857293 5.853078 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251967 5.351356 8.964669 25 6 0 1.295250 5.915032 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800750 0.738564 29 6 0 0.393804 10.599932 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024238 11.735297 5.973503 33 1 0 0.793898 12.501141 3.462030 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104304 8.979497 37 1 0 -0.985711 6.851969 10.484577 38 1 0 0.697500 5.832643 11.965093 39 1 0 3.163992 4.935046 8.549194 40 1 0 1.454700 5.937310 7.061545 41 1 0 1.972474 8.706362 2.480771 42 1 0 0.542964 10.955975 -0.885306 43 1 0 -1.530239 11.547966 0.425598 44 1 0 -0.974819 11.057158 4.873906 45 1 0 -0.276673 10.078845 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601254 48 1 0 -1.346444 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491499 2.827683 0.000000 6 N 5.917560 5.159566 6.045908 3.047687 1.349144 7 N 7.604052 5.269164 5.338197 4.416127 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344871 12.619551 13.023941 8.918965 10.073599 10 C 7.198113 5.800827 5.913703 3.990299 2.080796 11 C 6.559107 3.966585 5.036754 3.752900 1.344753 12 C 4.052497 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744792 3.803044 5.648896 2.946743 5.025111 16 C 1.735309 4.200126 7.172804 2.922510 4.250358 17 C 1.714952 6.302187 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505256 12.134864 7.886122 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763183 5.996320 6.959429 22 C 6.075092 9.888163 11.540063 6.874740 7.861840 23 C 6.759628 10.151787 11.112560 6.676680 7.915312 24 C 6.290320 9.249855 9.821587 5.529567 7.076163 25 C 4.973021 7.936081 8.907323 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423552 3.626454 2.351176 2.647219 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571973 29 C 7.848387 3.620348 2.355913 4.946493 5.046132 30 C 6.926491 2.346925 3.614112 4.796913 4.628850 31 C 5.593850 1.355670 4.073099 3.684500 3.622594 32 H 7.992772 6.875036 6.525182 4.707906 3.122795 33 H 6.729561 3.346562 4.852735 4.245484 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236095 35 H 2.858916 2.265076 6.244355 3.361191 4.105574 36 H 2.451071 7.214322 10.600178 6.001777 6.792881 37 H 4.426912 8.677562 11.295256 6.500022 7.202550 38 H 6.776694 10.749523 12.580624 7.893536 8.701429 39 H 7.115675 9.692855 9.658476 5.725141 7.416404 40 H 4.911198 7.321484 7.915223 3.567393 5.592508 41 H 6.561698 4.514862 2.593015 2.248478 3.694296 42 H 8.887207 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108970 2.313022 6.127860 3.364892 2.072418 45 H 3.472617 3.844570 6.735674 2.717857 2.046436 46 H 4.221853 4.646650 5.538266 2.603948 5.144011 47 H 3.518542 4.379378 6.626886 3.933199 5.938421 48 H 4.646040 3.475292 4.927538 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080878 11.158363 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846233 0.000000 11 C 2.203407 1.322025 5.621225 11.238208 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342278 2.936266 9.932653 4.233659 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833218 3.156387 10.327392 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967623 17 C 5.995466 8.000919 2.305009 7.760191 7.315936 18 C 5.206122 7.320019 1.376169 6.856138 6.510262 19 C 8.151364 10.288403 6.471241 1.163345 9.003646 20 C 5.573472 7.803258 2.454857 5.389481 6.795780 21 C 6.460428 8.717483 3.724408 4.831534 7.646232 22 C 7.173267 9.427679 4.867730 3.509034 8.248493 23 C 7.104926 9.308355 5.075075 2.592286 8.078862 24 C 6.306463 8.455344 4.238822 3.509326 7.274703 25 C 5.490351 7.664069 2.858257 4.832229 6.592921 26 C 3.957639 4.230537 4.394417 11.253340 4.541658 27 C 4.286508 4.257672 5.157167 11.402660 4.592828 28 C 5.350749 4.781418 6.512091 12.711651 5.403041 29 C 6.051403 5.254595 7.186047 13.809901 6.095258 30 C 5.823483 5.228214 6.663107 13.695454 6.055991 31 C 4.846494 4.735950 5.331369 12.482963 5.329604 32 H 2.100616 2.150657 6.333933 9.546154 1.081664 33 H 3.230938 2.150396 6.103615 12.181211 3.146720 34 H 3.242442 4.990802 1.872158 8.084276 4.356828 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859357 8.892602 3.348997 7.722078 8.169181 37 H 6.822570 9.040806 4.065994 5.637479 8.038254 38 H 7.993614 10.234020 5.828130 3.490046 9.040015 39 H 6.579110 8.604995 4.881074 3.490969 7.419556 40 H 5.108923 7.160923 2.511430 5.648299 6.178962 41 H 4.072646 4.328646 4.902458 10.587079 4.387735 42 H 6.988586 5.960185 8.262369 14.807794 6.902757 43 H 6.628584 5.918268 7.425753 14.614157 6.840129 44 H 3.262604 3.967650 4.052726 10.891574 4.125042 45 H 2.527133 4.201039 2.745382 9.134488 3.762447 46 H 5.590980 6.852753 2.959202 9.580336 6.575516 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029063 6.810071 4.157570 11.271063 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413761 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331638 4.226599 3.661970 4.345315 19 C 10.280022 8.883221 8.850714 8.889018 9.228093 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323225 6.462143 6.129666 6.763791 22 C 9.165997 7.399233 7.522838 7.323899 7.872012 23 C 9.168627 7.597675 7.555122 7.514638 7.902951 24 C 8.297148 6.772468 6.532918 6.569593 6.831164 25 C 7.330954 5.582338 5.284276 5.209799 5.523561 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558732 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784201 4.697724 29 C 4.494314 5.048777 4.347008 5.135726 5.138225 30 C 4.200980 4.366716 3.844401 4.425719 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595696 7.552473 33 H 1.080664 2.847656 3.526292 4.801458 5.821267 34 H 4.363945 2.663326 1.921355 2.472348 3.049195 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685925 5.840158 4.953271 5.697673 37 H 8.534425 6.468478 6.753688 6.299222 7.052523 38 H 9.997457 8.253911 8.482764 8.257869 8.857808 39 H 8.553761 7.242094 6.880418 7.045114 7.164645 40 H 6.797415 5.117047 4.578735 4.582205 4.736065 41 H 3.863144 3.802523 2.722930 3.875165 3.838191 42 H 5.318334 6.093921 5.431328 6.189490 6.109569 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193499 2.811297 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988103 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977048 8.524010 12.809457 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926013 7.030309 8.799317 7.104438 33 H 5.676930 7.564189 7.156226 11.192511 8.008396 34 H 2.412848 4.131835 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077649 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048567 9.603979 13.824593 10.567639 43 H 6.510054 8.765633 8.639022 13.542160 9.826066 44 H 3.359462 5.080247 4.953294 9.799772 6.063465 45 H 2.558972 3.872416 3.486078 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849507 6.649630 27 C 8.627091 9.520718 9.268772 8.057577 6.989297 28 C 10.013389 10.905027 10.627664 9.395688 8.354498 29 C 10.780255 11.773029 11.622380 10.444193 9.319614 30 C 10.267462 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.864000 8.295887 8.019389 7.269300 6.781709 33 H 9.012496 9.970224 10.029820 9.139169 8.090586 34 H 5.029989 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305827 6.341269 42 H 11.858825 12.839141 12.658992 11.460997 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956719 44 H 7.009045 8.164353 8.485001 7.726749 6.498026 45 H 5.334282 6.431835 6.740008 6.042420 4.861749 46 H 6.414793 7.393734 7.255768 6.089322 4.861994 47 H 6.811159 7.960482 8.092410 7.110143 5.798322 48 H 7.818127 8.910502 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507795 5.412857 6.188466 6.973889 7.048309 33 H 3.029076 3.507936 3.875427 3.858525 3.417127 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271823 8.290021 9.587001 10.019007 9.199507 37 H 8.272390 9.073486 10.446863 11.099644 10.461893 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075393 8.097069 9.379263 10.520256 10.510312 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960107 4.030723 45 H 3.453170 4.465141 5.683977 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002522 5.433623 48 H 2.665100 3.207608 3.966964 4.283596 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364420 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428308 4.984716 4.935542 0.000000 35 H 2.822147 7.099985 4.714202 3.478505 0.000000 36 H 7.829289 8.731039 8.488440 5.171716 5.219331 37 H 9.082433 8.324438 9.186747 5.558880 6.815407 38 H 10.966876 9.044759 10.806491 6.942937 8.936762 39 H 9.374388 7.322405 9.420317 4.961575 8.060691 40 H 7.073830 6.434517 7.515121 2.703132 5.604241 41 H 3.371245 5.058000 4.092953 3.176184 4.531398 42 H 3.392061 7.731098 4.620588 6.934213 6.071460 43 H 2.137768 7.852806 3.940821 6.552823 4.572769 44 H 2.797188 5.163289 2.684556 3.641788 2.565135 45 H 4.096346 4.613386 3.793157 2.552760 3.055518 46 H 4.260152 7.309918 6.158291 2.615798 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079702 7.765101 5.621460 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732156 9.991806 7.243499 5.377660 42 H 11.087139 12.184168 13.834926 11.494832 9.443024 43 H 9.714822 11.114493 13.068576 11.478646 9.188314 44 H 5.966175 7.011659 8.965330 8.253347 6.074633 45 H 4.771189 5.428203 7.243904 6.627309 4.575074 46 H 5.814044 6.860935 8.424833 6.308788 3.967863 47 H 5.432711 7.011888 8.900535 7.515444 5.117084 48 H 6.732089 8.111672 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956713 4.509637 0.000000 45 H 4.539717 7.164218 6.067573 1.773178 0.000000 46 H 3.523857 6.455234 6.092839 4.758842 4.400454 47 H 4.916991 6.925780 6.014493 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716500701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172441743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000024 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2355 79. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000218 -0.000003040 -0.000001858 2 9 -0.000000436 -0.000001607 -0.000000985 3 9 0.000002222 0.000002626 0.000001231 4 8 0.000000643 0.000000815 0.000000168 5 7 -0.000002142 0.000000970 0.000000648 6 7 -0.000001958 0.000001266 0.000001261 7 7 -0.000002892 0.000002068 0.000001620 8 7 0.000000310 -0.000000894 -0.000000627 9 7 0.000000066 0.000001971 0.000001169 10 6 -0.000002779 0.000002310 0.000002290 11 6 -0.000002472 0.000001137 0.000001328 12 6 -0.000001454 -0.000000521 -0.000000038 13 6 0.000000226 -0.000000066 -0.000000181 14 6 0.000000738 -0.000001307 -0.000000926 15 6 0.000002302 -0.000001016 -0.000001028 16 6 0.000000341 -0.000001729 -0.000001158 17 6 -0.000000428 -0.000002507 -0.000001652 18 6 0.000000084 -0.000001419 -0.000000804 19 6 0.000000241 0.000001343 0.000000970 20 6 0.000000024 -0.000000677 -0.000000371 21 6 -0.000000731 -0.000001013 -0.000000703 22 6 -0.000000537 -0.000000458 -0.000000152 23 6 -0.000000076 0.000000737 0.000000479 24 6 0.000000762 0.000001089 0.000000498 25 6 0.000000734 0.000000381 0.000000116 26 6 0.000000498 0.000000198 0.000000086 27 6 0.000001283 0.000001249 0.000000526 28 6 0.000001247 0.000001617 0.000000933 29 6 0.000001193 0.000000878 0.000000282 30 6 0.000000540 -0.000000233 -0.000000232 31 6 0.000000004 -0.000000480 -0.000000291 32 1 -0.000002966 0.000003075 0.000002469 33 1 -0.000002251 0.000000702 0.000000912 34 1 0.000000626 0.000000326 0.000000342 35 1 0.000000324 -0.000001974 -0.000001339 36 1 -0.000000637 -0.000003163 -0.000001860 37 1 -0.000001299 -0.000001874 -0.000000973 38 1 -0.000001227 -0.000000690 -0.000000216 39 1 0.000001374 0.000001907 0.000000992 40 1 0.000001314 0.000000713 0.000000189 41 1 0.000001446 0.000001848 0.000000921 42 1 0.000001353 0.000001154 0.000000519 43 1 0.000000135 -0.000000804 -0.000000536 44 1 -0.000001852 -0.000001011 -0.000000383 45 1 -0.000001709 -0.000000555 -0.000000035 46 1 0.000002718 -0.000000433 -0.000000773 47 1 0.000002714 -0.000001959 -0.000001739 48 1 0.000002602 -0.000000952 -0.000001093 ------------------------------------------------------------------- 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 0.000000237 RMS 0.000000051 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= 2.50D-11 DEPred=-1.97D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.64499406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05382 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54003 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 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 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 -0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.213013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706141 2 9 0 -2.014573 10.796673 2.824238 3 9 0 2.463416 9.476742 0.054008 4 8 0 1.049186 8.394199 4.507040 5 7 0 1.083133 11.159731 5.095708 6 7 0 2.108409 10.875181 5.925185 7 7 0 2.701496 12.489254 4.454481 8 7 0 -0.529409 7.361504 6.476529 9 7 0 3.815038 4.264634 11.912756 10 6 0 3.051151 11.699307 5.502496 11 6 0 1.454728 12.114444 4.224617 12 6 0 -0.144501 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387671 8.321920 4.372471 15 6 0 -1.376571 7.099658 3.447253 16 6 0 -1.519660 7.874141 5.799959 17 6 0 -2.201429 7.296652 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736812 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089838 6.417468 10.052388 22 6 0 0.857303 5.853095 10.892014 23 6 0 2.034603 5.316316 10.349438 24 6 0 2.251949 5.351321 8.964666 25 6 0 1.295233 5.915000 8.134223 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203455 9.323689 2.033175 28 6 0 1.350295 9.800759 0.738576 29 6 0 0.393820 10.599938 0.128342 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448266 2.144984 32 1 0 4.024243 11.735318 5.973443 33 1 0 0.793844 12.501171 3.462050 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956602 4.125284 36 1 0 -2.739556 7.104313 8.979503 37 1 0 -0.985689 6.852012 10.484583 38 1 0 0.697520 5.832679 11.965099 39 1 0 3.163964 4.934989 8.549189 40 1 0 1.454674 5.937260 7.061541 41 1 0 1.972486 8.706368 2.480784 42 1 0 0.542983 10.955985 -0.885294 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974826 11.057146 4.873913 45 1 0 -0.276665 10.078842 6.177621 46 1 0 -0.498250 6.482898 3.650943 47 1 0 -2.273617 6.494573 3.601253 48 1 0 -1.346437 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414144 3.858390 5.491482 2.827693 0.000000 6 N 5.917574 5.159556 6.045856 3.047681 1.349144 7 N 7.604049 5.269140 5.338172 4.416148 2.190411 8 N 2.553796 5.229276 7.394593 2.727143 4.351262 9 N 9.344871 12.619551 13.023934 8.918962 10.073620 10 C 7.198122 5.800808 5.913650 3.990305 2.080796 11 C 6.559096 3.966565 5.036755 3.752926 1.344753 12 C 4.052490 3.005827 5.794335 2.422952 1.442408 13 C 4.016689 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744797 3.803041 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250365 17 C 1.714952 6.302185 9.520448 4.940415 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505256 12.134858 7.886120 9.076861 20 C 3.979980 7.583738 9.424505 4.683723 5.987631 21 C 4.700483 8.667652 10.763172 5.996310 6.959425 22 C 6.075093 9.888157 11.540051 6.874731 7.861841 23 C 6.759627 10.151787 11.112556 6.676678 7.915331 24 C 6.290318 9.249861 9.821591 5.529574 7.076199 25 C 4.973019 7.936088 8.907330 4.400389 6.065044 26 C 5.254781 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046112 30 C 6.926491 2.346925 3.614112 4.796912 4.628833 31 C 5.593849 1.355670 4.073099 3.684499 3.622581 32 H 7.992789 6.875017 6.525110 4.707907 3.122795 33 H 6.729539 3.346539 4.852772 4.245518 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236110 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214320 10.600179 6.001775 6.792881 37 H 4.426914 8.677548 11.295239 6.500006 7.202530 38 H 6.776696 10.749513 12.580607 7.893523 8.701420 39 H 7.115673 9.692866 9.658487 5.725154 7.416454 40 H 4.911194 7.321496 7.915239 3.567415 5.592561 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887209 4.508559 2.599714 5.991348 6.008799 43 H 7.368380 2.559783 4.514116 5.766953 5.365658 44 H 4.108952 2.313026 6.127860 3.364893 2.072417 45 H 3.472617 3.844578 6.735666 2.717856 2.046437 46 H 4.221858 4.646647 5.538276 2.603945 5.144014 47 H 3.518551 4.379374 6.626897 3.933198 5.938422 48 H 4.646045 3.475287 4.927549 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080910 11.158414 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846285 0.000000 11 C 2.203408 1.322025 5.621241 11.238241 2.086595 12 C 2.430438 3.594992 3.343565 9.958884 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327386 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995486 8.000926 2.305009 7.760191 7.315955 18 C 5.206146 7.320039 1.376169 6.856137 6.510290 19 C 8.151396 10.288452 6.471240 1.163345 9.003696 20 C 5.573501 7.803288 2.454856 5.389480 6.795817 21 C 6.460441 8.717493 3.724406 4.831534 7.646251 22 C 7.173284 9.427698 4.867728 3.509035 8.248519 23 C 7.104959 9.308399 5.075074 2.592286 8.078910 24 C 6.306511 8.455410 4.238823 3.509326 7.274770 25 C 5.490400 7.664129 2.858259 4.832229 6.592984 26 C 3.957613 4.230525 4.394418 11.253337 4.541634 27 C 4.286468 4.257658 5.157168 11.402654 4.592791 28 C 5.350703 4.781391 6.512092 12.711645 5.402992 29 C 6.051361 5.254557 7.186048 13.809896 6.095208 30 C 5.823451 5.228177 6.663108 13.695451 6.055950 31 C 4.846471 4.735924 5.331370 12.482961 5.329576 32 H 2.100616 2.150656 6.333963 9.546221 1.081664 33 H 3.230938 2.150395 6.103626 12.181240 3.146720 34 H 3.242450 4.990829 1.872160 8.084273 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859378 8.892607 3.348997 7.722076 8.169201 37 H 6.822568 9.040794 4.065990 5.637481 8.038255 38 H 7.993622 10.234026 5.828127 3.490047 9.040030 39 H 6.579169 8.605081 4.881075 3.490968 7.419640 40 H 5.108985 7.161002 2.511432 5.648299 6.179041 41 H 4.072606 4.328644 4.902460 10.587072 4.387704 42 H 6.988542 5.960142 8.262370 14.807789 6.902703 43 H 6.628555 5.918227 7.425753 14.614154 6.840089 44 H 3.262609 3.967644 4.052720 10.891572 4.125043 45 H 2.527143 4.201040 2.745387 9.134486 3.762454 46 H 5.590974 6.852763 2.959198 9.580329 6.575517 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732610 4.781330 3.914692 4.691866 18 C 6.619176 4.331636 4.226597 3.661970 4.345315 19 C 10.280054 8.883222 8.850712 8.889016 9.228088 20 C 7.320539 5.299246 5.225585 4.916118 5.463734 21 C 8.294826 6.323210 6.462132 6.129663 6.763792 22 C 9.166002 7.399221 7.522829 7.323895 7.872012 23 C 9.168655 7.597675 7.555120 7.514636 7.902947 24 C 8.297197 6.772481 6.532924 6.569593 6.831156 25 C 7.331000 5.582352 5.284283 5.209800 5.523553 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558727 2.529371 3.631774 3.688152 28 C 4.185275 4.691546 3.804255 4.784205 4.697731 29 C 4.494299 5.048773 4.347008 5.135729 5.138231 30 C 4.200959 4.366715 3.844401 4.425721 4.666323 31 C 3.552300 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552469 33 H 1.080664 2.847655 3.526308 4.801460 5.821277 34 H 4.363971 2.663330 1.921356 2.472349 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080989 5.685918 5.840155 4.953272 5.697679 37 H 8.534402 6.468451 6.753671 6.299217 7.052527 38 H 9.997450 8.253892 8.482751 8.257865 8.857809 39 H 8.553829 7.242116 6.880429 7.045115 7.164635 40 H 6.797481 5.117075 4.578751 4.582207 4.736053 41 H 3.863161 3.802518 2.722929 3.875169 3.838198 42 H 5.318317 6.093917 5.431328 6.189493 6.109576 43 H 4.864503 5.049447 4.694522 5.099555 5.379723 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988116 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716931 3.032172 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451252 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758228 7.926042 7.030345 8.799382 7.104484 33 H 5.676929 7.564175 7.156228 11.192537 8.008407 34 H 2.412851 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647089 6.839883 42 H 7.644925 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359453 5.080231 4.953283 9.799770 6.063457 45 H 2.558978 3.872412 3.486078 8.044666 4.415513 46 H 2.756285 4.797814 4.168873 8.518040 5.050296 47 H 2.702955 4.532700 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999712 8.949289 7.849512 6.649637 27 C 8.627080 9.520708 9.268769 8.057582 6.989304 28 C 10.013378 10.905017 10.627660 9.395693 8.354504 29 C 10.780245 11.773019 11.622377 10.444198 9.319620 30 C 10.267453 11.363582 11.376930 10.291427 9.073736 31 C 8.911873 10.034647 10.110801 9.076654 7.824029 32 H 7.864031 8.295927 8.019451 7.269379 6.781782 33 H 9.012485 9.970221 10.029842 9.139213 8.090626 34 H 5.029980 5.920664 5.768061 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174438 8.951737 8.568082 7.305832 6.341276 42 H 11.858815 12.839131 12.658989 11.461001 10.359976 43 H 11.003261 12.152269 12.248429 11.207983 9.956725 44 H 7.009024 8.164336 8.484997 7.726757 6.498034 45 H 5.334265 6.431821 6.740005 6.042431 4.861762 46 H 6.414794 7.393733 7.255763 6.089312 4.861984 47 H 6.811166 7.960486 8.092407 7.110132 5.798311 48 H 7.818126 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507765 5.412811 6.188404 6.973828 7.048261 33 H 3.029095 3.507971 3.875458 3.858538 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101934 36 H 7.271821 8.290021 9.587001 10.019007 9.199506 37 H 8.272374 9.073469 10.446845 11.099628 10.461878 38 H 9.975327 10.539745 11.925040 12.764318 12.310585 39 H 8.075404 8.097081 9.379274 10.520267 10.510322 40 H 5.840400 6.067576 7.410628 8.422306 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030725 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330048 3.685521 4.786146 5.491314 5.257804 47 H 4.009233 4.748978 5.679659 6.002529 5.433625 48 H 2.665101 3.207615 3.966973 4.283603 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364387 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428310 4.984731 4.935572 0.000000 35 H 2.822147 7.099982 4.714190 3.478507 0.000000 36 H 7.829287 8.731070 8.488420 5.171715 5.219332 37 H 9.082418 8.324451 9.186714 5.558866 6.815402 38 H 10.966864 9.044787 10.806475 6.942926 8.936758 39 H 9.374399 7.322501 9.420380 4.961585 8.060693 40 H 7.073844 6.434603 7.515182 2.703152 5.604244 41 H 3.371245 5.057956 4.092995 3.176182 4.531401 42 H 3.392061 7.731029 4.620599 6.934213 6.071464 43 H 2.137768 7.852759 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684540 3.641789 2.565126 45 H 4.096349 4.613395 3.793150 2.552761 3.055527 46 H 4.260152 7.309916 6.158311 2.615794 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079701 7.765085 5.621471 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732138 9.991789 7.243511 5.377679 42 H 11.087140 12.184152 13.834911 11.494843 9.443038 43 H 9.714821 11.114478 13.068564 11.478657 9.188326 44 H 5.966157 7.011625 8.965306 8.253365 6.074653 45 H 4.771185 5.428174 7.243883 6.627328 4.575101 46 H 5.814049 6.860939 8.424835 6.308775 3.967848 47 H 5.432721 7.011901 8.900543 7.515428 5.117064 48 H 6.732094 8.111674 9.907496 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455240 6.092840 4.758836 4.400456 47 H 4.916999 6.925788 6.014495 4.911577 4.844839 48 H 3.563059 5.188499 4.586300 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717628747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173569379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000018 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 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3091 1523. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000216 -0.000003001 -0.000001898 2 9 -0.000000549 -0.000001569 -0.000000866 3 9 0.000002036 0.000002649 0.000001348 4 8 0.000000613 0.000000699 0.000000526 5 7 -0.000002018 0.000000420 0.000000953 6 7 -0.000002452 0.000001607 0.000001343 7 7 -0.000002700 0.000002244 0.000002098 8 7 0.000000527 -0.000000874 -0.000000676 9 7 0.000000163 0.000001944 0.000001265 10 6 -0.000002679 0.000002280 0.000001720 11 6 -0.000002279 0.000001131 0.000001074 12 6 -0.000001393 -0.000000236 0.000000082 13 6 0.000000070 -0.000000221 -0.000000080 14 6 0.000000768 -0.000001281 -0.000000990 15 6 0.000002293 -0.000001230 -0.000001232 16 6 0.000000401 -0.000001551 -0.000001063 17 6 -0.000000339 -0.000002584 -0.000001482 18 6 -0.000000046 -0.000001370 -0.000000970 19 6 -0.000000022 0.000001429 0.000000769 20 6 0.000000025 -0.000000693 -0.000000478 21 6 -0.000000680 -0.000001109 -0.000000435 22 6 -0.000000759 -0.000000362 -0.000000116 23 6 0.000000199 0.000000643 0.000000392 24 6 0.000000826 0.000001081 0.000000600 25 6 0.000000805 0.000000412 0.000000112 26 6 0.000000502 0.000000174 -0.000000018 27 6 0.000001098 0.000001277 0.000000638 28 6 0.000001641 0.000001568 0.000000610 29 6 0.000001063 0.000000873 0.000000403 30 6 0.000000393 -0.000000189 -0.000000204 31 6 0.000000274 -0.000000564 -0.000000427 32 1 -0.000003043 0.000003036 0.000002494 33 1 -0.000002340 0.000000704 0.000000797 34 1 0.000000501 0.000000548 0.000000073 35 1 0.000000376 -0.000001982 -0.000001320 36 1 -0.000000741 -0.000003141 -0.000001902 37 1 -0.000001300 -0.000001915 -0.000000974 38 1 -0.000001246 -0.000000705 -0.000000223 39 1 0.000001370 0.000001940 0.000000966 40 1 0.000001337 0.000000701 0.000000216 41 1 0.000001465 0.000001849 0.000000908 42 1 0.000001381 0.000001158 0.000000465 43 1 0.000000176 -0.000000805 -0.000000543 44 1 -0.000001823 -0.000001023 -0.000000270 45 1 -0.000001707 -0.000000683 -0.000000137 46 1 0.000002702 -0.000000423 -0.000000761 47 1 0.000002735 -0.000001899 -0.000001713 48 1 0.000002593 -0.000000954 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000043 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -4.68D-11 DEPred=-1.21D-11 R= 3.86D+00 Trust test= 3.86D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.93541527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.079625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108397 10.875177 5.925217 7 7 0 2.701529 12.489223 4.454502 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699288 5.502534 11 6 0 1.454762 12.114421 4.224617 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417448 10.052384 22 6 0 0.857294 5.853078 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251966 5.351356 8.964669 25 6 0 1.295249 5.915032 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033165 28 6 0 1.350280 9.800751 0.738565 29 6 0 0.393805 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024238 11.735297 5.973500 33 1 0 0.793896 12.501142 3.462031 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104303 8.979497 37 1 0 -0.985711 6.851970 10.484578 38 1 0 0.697501 5.832643 11.965093 39 1 0 3.163992 4.935046 8.549193 40 1 0 1.454699 5.937309 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425598 44 1 0 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6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959429 22 C 6.075093 9.888163 11.540062 6.874739 7.861840 23 C 6.759628 10.151787 11.112559 6.676679 7.915313 24 C 6.290320 9.249855 9.821586 5.529566 7.076164 25 C 4.973020 7.936081 8.907323 4.400380 6.065008 26 C 5.254782 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992774 6.875035 6.525178 4.707905 3.122795 33 H 6.729561 3.346561 4.852736 4.245485 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600178 6.001777 6.792881 37 H 4.426912 8.677562 11.295256 6.500022 7.202550 38 H 6.776694 10.749522 12.580622 7.893535 8.701428 39 H 7.115675 9.692855 9.658475 5.725140 7.416405 40 H 4.911198 7.321484 7.915222 3.567393 5.592509 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991350 6.008818 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108971 2.313022 6.127859 3.364892 2.072418 45 H 3.472617 3.844570 6.735673 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518542 4.379377 6.626887 3.933199 5.938421 48 H 4.646040 3.475291 4.927538 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846233 0.000000 11 C 2.203407 1.322025 5.621225 11.238208 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342278 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995467 8.000919 2.305009 7.760191 7.315937 18 C 5.206123 7.320020 1.376169 6.856138 6.510263 19 C 8.151364 10.288404 6.471241 1.163345 9.003647 20 C 5.573473 7.803259 2.454857 5.389480 6.795781 21 C 6.460428 8.717484 3.724408 4.831534 7.646232 22 C 7.173268 9.427679 4.867730 3.509034 8.248494 23 C 7.104927 9.308356 5.075075 2.592286 8.078863 24 C 6.306463 8.455345 4.238822 3.509326 7.274704 25 C 5.490352 7.664070 2.858257 4.832229 6.592922 26 C 3.957638 4.230536 4.394417 11.253339 4.541657 27 C 4.286506 4.257671 5.157167 11.402659 4.592825 28 C 5.350747 4.781416 6.512091 12.711650 5.403038 29 C 6.051400 5.254593 7.186047 13.809900 6.095255 30 C 5.823482 5.228212 6.663107 13.695453 6.055989 31 C 4.846493 4.735949 5.331369 12.482962 5.329603 32 H 2.100616 2.150656 6.333934 9.546155 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990803 1.872158 8.084276 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859358 8.892603 3.348997 7.722078 8.169182 37 H 6.822570 9.040806 4.065994 5.637479 8.038255 38 H 7.993615 10.234020 5.828129 3.490046 9.040015 39 H 6.579110 8.604997 4.881074 3.490969 7.419558 40 H 5.108924 7.160924 2.511430 5.648299 6.178963 41 H 4.072644 4.328645 4.902458 10.587077 4.387733 42 H 6.988584 5.960183 8.262369 14.807793 6.902754 43 H 6.628583 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967649 4.052726 10.891574 4.125042 45 H 2.527134 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732617 4.781333 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661970 4.345315 19 C 10.280023 8.883221 8.850714 8.889018 9.228093 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323225 6.462142 6.129666 6.763791 22 C 9.165998 7.399233 7.522838 7.323898 7.872013 23 C 9.168627 7.597674 7.555122 7.514637 7.902951 24 C 8.297149 6.772468 6.532918 6.569593 6.831163 25 C 7.330955 5.582338 5.284276 5.209799 5.523561 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138225 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526293 4.801458 5.821267 34 H 4.363946 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685926 5.840158 4.953271 5.697674 37 H 8.534425 6.468477 6.753688 6.299222 7.052523 38 H 9.997457 8.253911 8.482763 8.257869 8.857808 39 H 8.553763 7.242094 6.880417 7.045114 7.164645 40 H 6.797417 5.117047 4.578734 4.582205 4.736065 41 H 3.863145 3.802523 2.722930 3.875166 3.838191 42 H 5.318333 6.093920 5.431328 6.189490 6.109569 43 H 4.864529 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524010 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406491 7.713097 32 H 6.758211 7.926015 7.030310 8.799318 7.104439 33 H 5.676930 7.564189 7.156226 11.192511 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359462 5.080247 4.953294 9.799772 6.063465 45 H 2.558973 3.872416 3.486079 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649630 27 C 8.627090 9.520717 9.268772 8.057576 6.989297 28 C 10.013388 10.905027 10.627663 9.395687 8.354497 29 C 10.780254 11.773028 11.622379 10.444192 9.319614 30 C 10.267462 11.363591 11.376932 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824022 32 H 7.864001 8.295889 8.019391 7.269301 6.781710 33 H 9.012496 9.970224 10.029821 9.139170 8.090587 34 H 5.029988 5.920672 5.768063 4.661263 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568085 7.305826 6.341268 42 H 11.858825 12.839140 12.658992 11.460996 10.359969 43 H 11.003269 12.152277 12.248430 11.207978 9.956719 44 H 7.009045 8.164353 8.485001 7.726750 6.498026 45 H 5.334282 6.431835 6.740008 6.042420 4.861749 46 H 6.414794 7.393734 7.255768 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412854 6.188463 6.973886 7.048307 33 H 3.029077 3.507937 3.875428 3.858525 3.417127 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272390 9.073486 10.446862 11.099644 10.461893 38 H 9.975339 10.539760 11.925055 12.764332 12.310598 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984715 4.935544 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829289 8.731041 8.488440 5.171716 5.219331 37 H 9.082433 8.324439 9.186746 5.558879 6.815407 38 H 10.966876 9.044760 10.806490 6.942936 8.936761 39 H 9.374388 7.322406 9.420318 4.961574 8.060691 40 H 7.073830 6.434519 7.515123 2.703132 5.604241 41 H 3.371245 5.057997 4.092954 3.176184 4.531398 42 H 3.392061 7.731094 4.620588 6.934213 6.071461 43 H 2.137768 7.852803 3.940821 6.552823 4.572769 44 H 2.797187 5.163289 2.684555 3.641789 2.565134 45 H 4.096346 4.613386 3.793157 2.552760 3.055518 46 H 4.260151 7.309917 6.158292 2.615798 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079701 7.765100 5.621460 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732155 9.991805 7.243499 5.377660 42 H 11.087140 12.184168 13.834925 11.494831 9.443024 43 H 9.714823 11.114493 13.068576 11.478646 9.188314 44 H 5.966175 7.011659 8.965330 8.253348 6.074634 45 H 4.771190 5.428202 7.243904 6.627310 4.575075 46 H 5.814044 6.860935 8.424834 6.308788 3.967863 47 H 5.432711 7.011889 8.900536 7.515444 5.117084 48 H 6.732089 8.111673 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844833 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716725777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172666786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 4.44D-15 for 2395. 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 4.44D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3336 928. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 -0.000003043 -0.000001854 2 9 -0.000000467 -0.000001602 -0.000000968 3 9 0.000002189 0.000002635 0.000001254 4 8 0.000000631 0.000000805 0.000000201 5 7 -0.000002127 0.000000872 0.000000741 6 7 -0.000002042 0.000001259 0.000001281 7 7 -0.000002840 0.000002031 0.000001822 8 7 0.000000391 -0.000000902 -0.000000668 9 7 0.000000128 0.000001939 0.000001226 10 6 -0.000002734 0.000002411 0.000002081 11 6 -0.000002456 0.000001176 0.000001224 12 6 -0.000001456 -0.000000471 -0.000000017 13 6 0.000000221 -0.000000100 -0.000000156 14 6 0.000000746 -0.000001325 -0.000000931 15 6 0.000002299 -0.000001049 -0.000001056 16 6 0.000000298 -0.000001677 -0.000001153 17 6 -0.000000446 -0.000002501 -0.000001647 18 6 0.000000024 -0.000001408 -0.000000794 19 6 -0.000000036 0.000001496 0.000000730 20 6 0.000000036 -0.000000680 -0.000000382 21 6 -0.000000720 -0.000001031 -0.000000604 22 6 -0.000000428 -0.000000505 -0.000000200 23 6 0.000000051 0.000000672 0.000000542 24 6 0.000000757 0.000001072 0.000000677 25 6 0.000000801 0.000000353 0.000000104 26 6 0.000000503 0.000000197 0.000000069 27 6 0.000001262 0.000001254 0.000000536 28 6 0.000001310 0.000001610 0.000000882 29 6 0.000001170 0.000000877 0.000000313 30 6 0.000000527 -0.000000230 -0.000000234 31 6 0.000000049 -0.000000489 -0.000000323 32 1 -0.000002991 0.000003051 0.000002479 33 1 -0.000002285 0.000000707 0.000000895 34 1 0.000000599 0.000000358 0.000000305 35 1 0.000000331 -0.000001974 -0.000001336 36 1 -0.000000645 -0.000003161 -0.000001863 37 1 -0.000001306 -0.000001863 -0.000000979 38 1 -0.000001242 -0.000000671 -0.000000240 39 1 0.000001340 0.000001915 0.000000974 40 1 0.000001304 0.000000706 0.000000178 41 1 0.000001447 0.000001848 0.000000923 42 1 0.000001358 0.000001156 0.000000511 43 1 0.000000140 -0.000000805 -0.000000537 44 1 -0.000001837 -0.000001017 -0.000000366 45 1 -0.000001707 -0.000000570 -0.000000042 46 1 0.000002716 -0.000000431 -0.000000770 47 1 0.000002720 -0.000001948 -0.000001736 48 1 0.000002601 -0.000000951 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001346 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 0.000000047 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 6.09D-11 DEPred=-1.08D-11 R=-5.64D+00 Trust test=-5.64D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.18015596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.656128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984136 6.706142 2 9 0 -2.014574 10.796670 2.824237 3 9 0 2.463421 9.476746 0.054012 4 8 0 1.049186 8.394198 4.507040 5 7 0 1.083131 11.159731 5.095707 6 7 0 2.108410 10.875180 5.925179 7 7 0 2.701490 12.489260 4.454480 8 7 0 -0.529409 7.361502 6.476528 9 7 0 3.815037 4.264631 11.912755 10 6 0 3.051150 11.699310 5.502490 11 6 0 1.454721 12.114449 4.224618 12 6 0 -0.144501 10.404034 5.144510 13 6 0 -0.084152 9.167633 4.204679 14 6 0 -1.387671 8.321918 4.372471 15 6 0 -1.376570 7.099656 3.447253 16 6 0 -1.519660 7.874140 5.799959 17 6 0 -2.201428 7.296654 8.061840 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016163 4.736810 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089835 6.417474 10.052389 22 6 0 0.857306 5.853100 10.892014 23 6 0 2.034603 5.316314 10.349437 24 6 0 2.251944 5.351312 8.964665 25 6 0 1.295229 5.914992 8.134222 26 6 0 0.062677 9.644582 2.768714 27 6 0 1.203457 9.323690 2.033177 28 6 0 1.350298 9.800762 0.738579 29 6 0 0.393823 10.599940 0.128343 30 6 0 -0.749688 10.926430 0.851604 31 6 0 -0.894274 10.448265 2.144985 32 1 0 4.024243 11.735321 5.973434 33 1 0 0.793833 12.501177 3.462055 34 1 0 0.850299 7.942211 5.352177 35 1 0 -2.242558 8.956600 4.125283 36 1 0 -2.739555 7.104316 8.979505 37 1 0 -0.985682 6.852025 10.484584 38 1 0 0.697526 5.832690 11.965100 39 1 0 3.163956 4.934974 8.549187 40 1 0 1.454666 5.937247 7.061540 41 1 0 1.972489 8.706370 2.480786 42 1 0 0.542987 10.955988 -0.885292 43 1 0 -1.530227 11.547963 0.425601 44 1 0 -0.974828 11.057143 4.873914 45 1 0 -0.276664 10.078841 6.177621 46 1 0 -0.498248 6.482897 3.650943 47 1 0 -2.273615 6.494571 3.601252 48 1 0 -1.346434 7.412660 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414142 3.858389 5.491478 2.827694 0.000000 6 N 5.917574 5.159554 6.045846 3.047679 1.349144 7 N 7.604047 5.269137 5.338167 4.416152 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351264 9 N 9.344871 12.619550 13.023932 8.918961 10.073622 10 C 7.198122 5.800806 5.913639 3.990306 2.080797 11 C 6.559093 3.966562 5.036756 3.752931 1.344753 12 C 4.052487 3.005828 5.794333 2.422953 1.442408 13 C 4.016688 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900307 2.441640 3.831595 15 C 3.744799 3.803040 5.648909 2.946740 5.025111 16 C 1.735309 4.200124 7.172809 2.922510 4.250365 17 C 1.714951 6.302183 9.520448 4.940415 5.874491 18 C 2.541750 6.310322 8.754661 4.026179 5.293015 19 C 8.184144 11.505255 12.134856 7.886119 9.076863 20 C 3.979980 7.583738 9.424504 4.683722 5.987632 21 C 4.700483 8.667650 10.763169 5.996307 6.959421 22 C 6.075093 9.888155 11.540048 6.874728 7.861839 23 C 6.759627 10.151787 11.112555 6.676677 7.915334 24 C 6.290318 9.249863 9.821593 5.529576 7.076207 25 C 4.973018 7.936089 8.907332 4.400392 6.065051 26 C 5.254780 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572761 28 C 7.602479 4.082177 1.346351 4.033657 4.571952 29 C 7.848389 3.620348 2.355913 4.946492 5.046109 30 C 6.926490 2.346925 3.614112 4.796912 4.628830 31 C 5.593848 1.355670 4.073099 3.684499 3.622579 32 H 7.992790 6.875014 6.525096 4.707906 3.122795 33 H 6.729533 3.346536 4.852779 4.245525 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236113 35 H 2.858916 2.265073 6.244361 3.361192 4.105571 36 H 2.451072 7.214318 10.600180 6.001774 6.792879 37 H 4.426914 8.677544 11.295234 6.500002 7.202522 38 H 6.776696 10.749509 12.580602 7.893519 8.701414 39 H 7.115672 9.692869 9.658491 5.725158 7.416466 40 H 4.911193 7.321500 7.915244 3.567421 5.592574 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887209 4.508559 2.599714 5.991348 6.008795 43 H 7.368379 2.559783 4.514116 5.766953 5.365655 44 H 4.108948 2.313026 6.127860 3.364893 2.072417 45 H 3.472615 3.844580 6.735665 2.717856 2.046438 46 H 4.221860 4.646647 5.538279 2.603945 5.144015 47 H 3.518554 4.379373 6.626899 3.933197 5.938422 48 H 4.646046 3.475287 4.927551 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428093 6.389154 0.000000 9 N 9.080914 11.158422 7.616914 0.000000 10 C 1.321595 1.358164 5.708391 9.846292 0.000000 11 C 2.203407 1.322025 5.621244 11.238246 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268512 4.342281 2.936266 9.932650 4.233653 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704365 6.833220 3.156383 10.327384 6.707124 16 C 4.710076 6.397480 1.304278 8.879968 5.967639 17 C 5.995488 8.000926 2.305009 7.760191 7.315957 18 C 5.206149 7.320041 1.376169 6.856137 6.510293 19 C 8.151400 10.288459 6.471240 1.163345 9.003704 20 C 5.573504 7.803292 2.454856 5.389480 6.795822 21 C 6.460440 8.717492 3.724405 4.831534 7.646251 22 C 7.173284 9.427697 4.867728 3.509034 8.248520 23 C 7.104963 9.308406 5.075074 2.592286 8.078917 24 C 6.306521 8.455423 4.238823 3.509325 7.274783 25 C 5.490410 7.664142 2.858259 4.832229 6.592996 26 C 3.957608 4.230523 4.394418 11.253335 4.541630 27 C 4.286460 4.257656 5.157168 11.402653 4.592784 28 C 5.350694 4.781386 6.512093 12.711644 5.402983 29 C 6.051353 5.254551 7.186048 13.809895 6.095199 30 C 5.823445 5.228171 6.663108 13.695450 6.055943 31 C 4.846467 4.735921 5.331370 12.482960 5.329571 32 H 2.100616 2.150656 6.333968 9.546230 1.081663 33 H 3.230938 2.150396 6.103629 12.181244 3.146720 34 H 3.242450 4.990834 1.872160 8.084272 4.356849 35 H 5.084437 6.085364 3.317765 10.924914 6.119027 36 H 6.859379 8.892606 3.348997 7.722076 8.169202 37 H 6.822563 9.040787 4.065989 5.637480 8.038249 38 H 7.993619 10.234022 5.828126 3.490047 9.040027 39 H 6.579182 8.605100 4.881076 3.490967 7.419658 40 H 5.109000 7.161020 2.511433 5.648299 6.179059 41 H 4.072598 4.328644 4.902460 10.587070 4.387697 42 H 6.988533 5.960136 8.262370 14.807788 6.902693 43 H 6.628550 5.918220 7.425753 14.614153 6.840082 44 H 3.262610 3.967643 4.052719 10.891571 4.125043 45 H 2.527145 4.201040 2.745388 9.134485 3.762455 46 H 5.590972 6.852765 2.959197 9.580327 6.575517 47 H 6.617591 7.836833 3.472900 10.541603 7.684864 48 H 6.029046 6.810066 4.157566 11.271055 6.880216 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811080 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162601 4.732608 4.781329 3.914692 4.691867 18 C 6.619176 4.331634 4.226596 3.661970 4.345316 19 C 10.280058 8.883221 8.850711 8.889015 9.228087 20 C 7.320541 5.299245 5.225585 4.916118 5.463734 21 C 8.294823 6.323205 6.462129 6.129662 6.763792 22 C 9.166000 7.399218 7.522827 7.323894 7.872012 23 C 9.168659 7.597675 7.555120 7.514635 7.902946 24 C 8.297207 6.772484 6.532926 6.569593 6.831154 25 C 7.331010 5.582356 5.284285 5.209800 5.523551 26 C 3.187112 2.502818 1.520209 2.534755 3.001416 27 C 3.557230 3.558726 2.529371 3.631775 3.688154 28 C 4.185274 4.691545 3.804254 4.784206 4.697733 29 C 4.494297 5.048772 4.347008 5.135730 5.138233 30 C 4.200956 4.366714 3.844401 4.425721 4.666323 31 C 3.552298 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157560 6.595697 7.552467 33 H 1.080664 2.847654 3.526311 4.801461 5.821280 34 H 4.363976 2.663331 1.921356 2.472349 3.049193 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080986 5.685915 5.840154 4.953272 5.697680 37 H 8.534393 6.468443 6.753666 6.299215 7.052528 38 H 9.997444 8.253886 8.482747 8.257864 8.857810 39 H 8.553844 7.242122 6.880433 7.045116 7.164632 40 H 6.797496 5.117082 4.578756 4.582208 4.736049 41 H 3.863163 3.802517 2.722929 3.875170 3.838200 42 H 5.318315 6.093916 5.431328 6.189494 6.109578 43 H 4.864500 5.049447 4.694522 5.099556 5.379723 44 H 2.728038 1.090511 2.193497 2.811288 4.225927 45 H 3.309927 1.091117 2.181711 2.753122 4.188108 46 H 5.988119 4.210843 2.772347 2.166489 1.092396 47 H 6.772895 4.711547 3.507582 2.172297 1.092948 48 H 5.768990 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410169 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202176 6.705159 27 C 4.868800 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977048 8.524010 12.809452 9.495016 30 C 5.864772 8.201849 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406489 7.713096 32 H 6.758230 7.926045 7.030349 8.799391 7.104491 33 H 5.676929 7.564171 7.156227 11.192541 8.008408 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215509 6.611635 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882379 4.631250 2.673438 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889235 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824587 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359451 5.080227 4.953281 9.799769 6.063455 45 H 2.558979 3.872410 3.486076 8.044665 4.415512 46 H 2.756285 4.797815 4.168873 8.518038 5.050295 47 H 2.702955 4.532702 4.421028 9.433046 5.596885 48 H 3.435156 5.726859 5.396925 10.189356 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968024 8.999710 8.949288 7.849514 6.649639 27 C 8.627077 9.520705 9.268768 8.057584 6.989306 28 C 10.013375 10.905014 10.627659 9.395694 8.354506 29 C 10.780242 11.773016 11.622376 10.444199 9.319622 30 C 10.267450 11.363580 11.376929 10.291429 9.073738 31 C 8.911871 10.034645 10.110800 9.076655 7.824031 32 H 7.864033 8.295930 8.019460 7.269394 6.781796 33 H 9.012481 9.970218 10.029846 9.139223 8.090635 34 H 5.029977 5.920661 5.768060 4.661270 3.470930 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940043 4.261531 5.278849 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174435 8.951734 8.568081 7.305833 6.341278 42 H 11.858813 12.839128 12.658988 11.461003 10.359978 43 H 11.003258 12.152266 12.248428 11.207985 9.956726 44 H 7.009019 8.164331 8.484995 7.726760 6.498037 45 H 5.334260 6.431817 6.740005 6.042434 4.861766 46 H 6.414794 7.393733 7.255761 6.089309 4.861982 47 H 6.811168 7.960488 8.092406 7.110129 5.798308 48 H 7.818127 8.910501 8.888983 7.764515 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507760 5.412801 6.188393 6.973817 7.048252 33 H 3.029100 3.507978 3.875464 3.858542 3.417125 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101935 36 H 7.271821 8.290021 9.587000 10.019007 9.199505 37 H 8.272369 9.073464 10.446841 11.099623 10.461873 38 H 9.975322 10.539741 11.925036 12.764314 12.310581 39 H 8.075407 8.097085 9.379277 10.520270 10.510326 40 H 5.840404 6.067581 7.410633 8.422310 8.265255 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977382 4.907718 4.960109 4.030726 45 H 3.453170 4.465135 5.683970 6.108589 5.413744 46 H 3.330048 3.685523 4.786149 5.491316 5.257805 47 H 4.009233 4.748980 5.679661 6.002531 5.433626 48 H 2.665101 3.207616 3.966975 4.283605 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364381 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984733 4.935577 0.000000 35 H 2.822147 7.099982 4.714188 3.478508 0.000000 36 H 7.829286 8.731073 8.488415 5.171714 5.219332 37 H 9.082413 8.324447 9.186703 5.558862 6.815400 38 H 10.966860 9.044787 10.806469 6.942922 8.936757 39 H 9.374402 7.322521 9.420394 4.961588 8.060694 40 H 7.073848 6.434622 7.515196 2.703158 5.604245 41 H 3.371245 5.057947 4.093004 3.176182 4.531402 42 H 3.392061 7.731017 4.620602 6.934213 6.071464 43 H 2.137768 7.852751 3.940803 6.552824 4.572770 44 H 2.797190 5.163291 2.684537 3.641789 2.565125 45 H 4.096349 4.613396 3.793149 2.552762 3.055528 46 H 4.260152 7.309915 6.158316 2.615793 3.063792 47 H 4.433395 8.529697 6.745957 3.862673 2.517371 48 H 3.079702 7.765081 5.621474 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757324 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732133 9.991785 7.243515 5.377684 42 H 11.087140 12.184147 13.834906 11.494846 9.443043 43 H 9.714820 11.114473 13.068560 11.478660 9.188330 44 H 5.966153 7.011616 8.965299 8.253370 6.074659 45 H 4.771182 5.428165 7.243876 6.627334 4.575108 46 H 5.814051 6.860940 8.424835 6.308772 3.967843 47 H 5.432724 7.011905 8.900546 7.515423 5.117058 48 H 6.732095 8.111674 9.907496 8.018149 5.634685 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509641 0.000000 45 H 4.539708 7.164214 6.067576 1.773178 0.000000 46 H 3.523868 6.455242 6.092841 4.758835 4.400456 47 H 4.917001 6.925790 6.014495 4.911576 4.844840 48 H 3.563061 5.188501 4.586301 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718584159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174524705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.44D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1512. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000246 -0.000002978 -0.000001928 2 9 -0.000000547 -0.000001562 -0.000000865 3 9 0.000002027 0.000002647 0.000001352 4 8 0.000000609 0.000000695 0.000000567 5 7 -0.000001851 0.000000492 0.000000918 6 7 -0.000002545 0.000001621 0.000001375 7 7 -0.000002800 0.000002318 0.000001997 8 7 0.000000495 -0.000000873 -0.000000638 9 7 0.000000166 0.000001944 0.000001267 10 6 -0.000002680 0.000002168 0.000001783 11 6 -0.000002345 0.000001099 0.000001049 12 6 -0.000001378 -0.000000201 0.000000090 13 6 0.000000014 -0.000000249 -0.000000098 14 6 0.000000781 -0.000001256 -0.000000996 15 6 0.000002289 -0.000001254 -0.000001258 16 6 0.000000444 -0.000001559 -0.000001035 17 6 -0.000000274 -0.000002609 -0.000001462 18 6 0.000000004 -0.000001376 -0.000000997 19 6 0.000000068 0.000001368 0.000000856 20 6 0.000000011 -0.000000683 -0.000000533 21 6 -0.000000669 -0.000001122 -0.000000431 22 6 -0.000000873 -0.000000303 -0.000000086 23 6 0.000000202 0.000000649 0.000000359 24 6 0.000000820 0.000001093 0.000000508 25 6 0.000000768 0.000000439 0.000000117 26 6 0.000000518 0.000000166 -0.000000032 27 6 0.000001056 0.000001282 0.000000674 28 6 0.000001667 0.000001567 0.000000579 29 6 0.000001069 0.000000869 0.000000402 30 6 0.000000359 -0.000000180 -0.000000186 31 6 0.000000305 -0.000000587 -0.000000422 32 1 -0.000002999 0.000003041 0.000002516 33 1 -0.000002289 0.000000687 0.000000841 34 1 0.000000489 0.000000576 0.000000039 35 1 0.000000388 -0.000001989 -0.000001315 36 1 -0.000000770 -0.000003138 -0.000001896 37 1 -0.000001301 -0.000001925 -0.000000970 38 1 -0.000001245 -0.000000711 -0.000000215 39 1 0.000001387 0.000001938 0.000000960 40 1 0.000001344 0.000000696 0.000000234 41 1 0.000001467 0.000001850 0.000000902 42 1 0.000001383 0.000001158 0.000000460 43 1 0.000000179 -0.000000802 -0.000000549 44 1 -0.000001816 -0.000001030 -0.000000249 45 1 -0.000001705 -0.000000703 -0.000000151 46 1 0.000002700 -0.000000421 -0.000000759 47 1 0.000002735 -0.000001895 -0.000001710 48 1 0.000002591 -0.000000956 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000050 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= -9.05D-11 DEPred=-1.66D-11 R= 5.46D+00 Trust test= 5.46D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.59017757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14062 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00003 -0.00003 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54003 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66015 -0.00000 0.00000 -0.00003 -0.00003 -0.66018 D19 -2.70906 -0.00000 0.00000 -0.00003 -0.00003 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.781896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463395 9.476726 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925219 7 7 0 2.701530 12.489222 4.454503 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051156 11.699287 5.502536 11 6 0 1.454764 12.114420 4.224617 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089848 6.417448 10.052384 22 6 0 0.857294 5.853078 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251967 5.351356 8.964669 25 6 0 1.295250 5.915032 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800750 0.738564 29 6 0 0.393804 10.599932 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024238 11.735296 5.973504 33 1 0 0.793898 12.501141 3.462030 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104304 8.979497 37 1 0 -0.985711 6.851969 10.484577 38 1 0 0.697500 5.832643 11.965093 39 1 0 3.163992 4.935047 8.549193 40 1 0 1.454700 5.937310 7.061545 41 1 0 1.972474 8.706362 2.480771 42 1 0 0.542964 10.955975 -0.885306 43 1 0 -1.530239 11.547966 0.425598 44 1 0 -0.974819 11.057158 4.873906 45 1 0 -0.276673 10.078845 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346444 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491499 2.827683 0.000000 6 N 5.917560 5.159566 6.045908 3.047687 1.349144 7 N 7.604052 5.269164 5.338197 4.416127 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344871 12.619550 13.023941 8.918964 10.073598 10 C 7.198113 5.800827 5.913703 3.990299 2.080796 11 C 6.559107 3.966585 5.036754 3.752900 1.344753 12 C 4.052497 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744792 3.803044 5.648896 2.946743 5.025111 16 C 1.735309 4.200126 7.172804 2.922510 4.250358 17 C 1.714952 6.302187 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886122 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996320 6.959428 22 C 6.075092 9.888163 11.540063 6.874740 7.861839 23 C 6.759628 10.151787 11.112560 6.676680 7.915312 24 C 6.290320 9.249855 9.821586 5.529567 7.076163 25 C 4.973021 7.936081 8.907323 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033659 4.571973 29 C 7.848387 3.620348 2.355913 4.946493 5.046132 30 C 6.926491 2.346925 3.614112 4.796913 4.628851 31 C 5.593850 1.355670 4.073099 3.684500 3.622595 32 H 7.992772 6.875036 6.525182 4.707905 3.122795 33 H 6.729561 3.346562 4.852735 4.245484 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236095 35 H 2.858916 2.265076 6.244355 3.361191 4.105575 36 H 2.451071 7.214323 10.600178 6.001777 6.792881 37 H 4.426912 8.677562 11.295256 6.500022 7.202550 38 H 6.776694 10.749522 12.580623 7.893535 8.701428 39 H 7.115675 9.692854 9.658476 5.725140 7.416404 40 H 4.911198 7.321484 7.915222 3.567393 5.592508 41 H 6.561698 4.514862 2.593015 2.248478 3.694296 42 H 8.887207 4.508560 2.599714 5.991350 6.008820 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108971 2.313022 6.127860 3.364892 2.072418 45 H 3.472617 3.844570 6.735674 2.717857 2.046436 46 H 4.221853 4.646650 5.538266 2.603948 5.144011 47 H 3.518542 4.379378 6.626886 3.933199 5.938421 48 H 4.646040 3.475292 4.927538 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080877 11.158362 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846231 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342278 2.936266 9.932653 4.233659 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995465 8.000918 2.305009 7.760191 7.315935 18 C 5.206122 7.320019 1.376169 6.856137 6.510262 19 C 8.151363 10.288402 6.471241 1.163345 9.003644 20 C 5.573471 7.803257 2.454857 5.389480 6.795779 21 C 6.460427 8.717483 3.724408 4.831533 7.646231 22 C 7.173266 9.427678 4.867730 3.509034 8.248492 23 C 7.104925 9.308354 5.075075 2.592286 8.078861 24 C 6.306462 8.455343 4.238822 3.509326 7.274702 25 C 5.490350 7.664068 2.858258 4.832229 6.592920 26 C 3.957639 4.230537 4.394417 11.253339 4.541658 27 C 4.286508 4.257672 5.157167 11.402659 4.592828 28 C 5.350749 4.781418 6.512091 12.711651 5.403041 29 C 6.051403 5.254595 7.186047 13.809900 6.095258 30 C 5.823484 5.228215 6.663107 13.695454 6.055992 31 C 4.846495 4.735951 5.331369 12.482962 5.329605 32 H 2.100616 2.150657 6.333933 9.546153 1.081664 33 H 3.230938 2.150396 6.103615 12.181210 3.146720 34 H 3.242442 4.990802 1.872158 8.084276 4.356827 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859357 8.892602 3.348997 7.722078 8.169180 37 H 6.822569 9.040805 4.065994 5.637479 8.038253 38 H 7.993614 10.234019 5.828129 3.490046 9.040014 39 H 6.579109 8.604994 4.881074 3.490969 7.419555 40 H 5.108922 7.160922 2.511430 5.648299 6.178961 41 H 4.072646 4.328645 4.902458 10.587078 4.387735 42 H 6.988587 5.960185 8.262369 14.807794 6.902757 43 H 6.628584 5.918269 7.425753 14.614156 6.840130 44 H 3.262604 3.967650 4.052726 10.891573 4.125042 45 H 2.527133 4.201039 2.745382 9.134488 3.762447 46 H 5.590980 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029063 6.810071 4.157570 11.271063 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413761 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331638 4.226599 3.661970 4.345315 19 C 10.280021 8.883220 8.850714 8.889018 9.228093 20 C 7.320521 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323225 6.462142 6.129666 6.763791 22 C 9.165997 7.399233 7.522838 7.323898 7.872013 23 C 9.168626 7.597674 7.555122 7.514637 7.902951 24 C 8.297147 6.772468 6.532918 6.569593 6.831164 25 C 7.330954 5.582338 5.284276 5.209799 5.523561 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558732 2.529371 3.631771 3.688146 28 C 4.185278 4.691551 3.804255 4.784201 4.697724 29 C 4.494314 5.048777 4.347008 5.135726 5.138225 30 C 4.200980 4.366716 3.844401 4.425719 4.666320 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526292 4.801458 5.821267 34 H 4.363945 2.663326 1.921355 2.472348 3.049195 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685925 5.840158 4.953271 5.697674 37 H 8.534425 6.468478 6.753688 6.299222 7.052523 38 H 9.997456 8.253911 8.482763 8.257869 8.857808 39 H 8.553761 7.242094 6.880417 7.045114 7.164645 40 H 6.797415 5.117047 4.578734 4.582205 4.736065 41 H 3.863144 3.802523 2.722930 3.875166 3.838191 42 H 5.318334 6.093921 5.431328 6.189490 6.109569 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193499 2.811297 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988103 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977048 8.524010 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926013 7.030308 8.799316 7.104437 33 H 5.676930 7.564189 7.156226 11.192510 8.008396 34 H 2.412848 4.131835 3.108616 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077649 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048567 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359463 5.080247 4.953294 9.799772 6.063465 45 H 2.558972 3.872415 3.486078 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849507 6.649630 27 C 8.627091 9.520718 9.268772 8.057577 6.989297 28 C 10.013388 10.905027 10.627664 9.395688 8.354498 29 C 10.780255 11.773029 11.622380 10.444193 9.319614 30 C 10.267462 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.863999 8.295886 8.019388 7.269299 6.781708 33 H 9.012496 9.970223 10.029820 9.139169 8.090586 34 H 5.029988 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305827 6.341268 42 H 11.858825 12.839140 12.658992 11.460997 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956719 44 H 7.009045 8.164353 8.485001 7.726750 6.498026 45 H 5.334282 6.431835 6.740008 6.042420 4.861749 46 H 6.414793 7.393734 7.255768 6.089322 4.861994 47 H 6.811159 7.960482 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507795 5.412857 6.188466 6.973889 7.048309 33 H 3.029076 3.507936 3.875427 3.858525 3.417128 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062268 4.101933 36 H 7.271823 8.290021 9.587001 10.019007 9.199507 37 H 8.272390 9.073486 10.446862 11.099644 10.461893 38 H 9.975340 10.539760 11.925056 12.764332 12.310598 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960107 4.030723 45 H 3.453170 4.465141 5.683977 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002522 5.433623 48 H 2.665100 3.207608 3.966964 4.283596 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364420 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984715 4.935542 0.000000 35 H 2.822147 7.099985 4.714202 3.478505 0.000000 36 H 7.829289 8.731039 8.488440 5.171716 5.219331 37 H 9.082433 8.324437 9.186747 5.558880 6.815407 38 H 10.966876 9.044758 10.806490 6.942937 8.936761 39 H 9.374388 7.322404 9.420316 4.961574 8.060691 40 H 7.073830 6.434517 7.515121 2.703132 5.604241 41 H 3.371245 5.057999 4.092953 3.176184 4.531398 42 H 3.392061 7.731098 4.620588 6.934213 6.071460 43 H 2.137768 7.852806 3.940822 6.552823 4.572769 44 H 2.797188 5.163289 2.684556 3.641789 2.565135 45 H 4.096346 4.613386 3.793157 2.552760 3.055518 46 H 4.260152 7.309918 6.158291 2.615798 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079702 7.765101 5.621460 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732155 9.991805 7.243499 5.377660 42 H 11.087139 12.184168 13.834925 11.494831 9.443024 43 H 9.714822 11.114493 13.068576 11.478646 9.188314 44 H 5.966175 7.011659 8.965330 8.253347 6.074634 45 H 4.771189 5.428203 7.243904 6.627309 4.575074 46 H 5.814044 6.860935 8.424834 6.308788 3.967863 47 H 5.432711 7.011888 8.900535 7.515444 5.117084 48 H 6.732089 8.111672 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539717 7.164218 6.067573 1.773178 0.000000 46 H 3.523857 6.455234 6.092839 4.758842 4.400454 47 H 4.916991 6.925781 6.014493 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716736287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172677329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000023 -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 2780. 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 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2252 853. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000003039 -0.000001866 2 9 -0.000000438 -0.000001609 -0.000000983 3 9 0.000002217 0.000002627 0.000001232 4 8 0.000000639 0.000000816 0.000000176 5 7 -0.000002127 0.000000978 0.000000678 6 7 -0.000001974 0.000001258 0.000001237 7 7 -0.000002900 0.000002094 0.000001649 8 7 0.000000310 -0.000000896 -0.000000629 9 7 0.000000068 0.000001970 0.000001172 10 6 -0.000002774 0.000002298 0.000002287 11 6 -0.000002476 0.000001104 0.000001289 12 6 -0.000001452 -0.000000502 -0.000000026 13 6 0.000000228 -0.000000065 -0.000000183 14 6 0.000000735 -0.000001309 -0.000000926 15 6 0.000002303 -0.000001023 -0.000001034 16 6 0.000000349 -0.000001721 -0.000001147 17 6 -0.000000429 -0.000002507 -0.000001646 18 6 0.000000093 -0.000001414 -0.000000825 19 6 0.000000199 0.000001366 0.000000933 20 6 0.000000026 -0.000000677 -0.000000375 21 6 -0.000000722 -0.000001020 -0.000000687 22 6 -0.000000503 -0.000000474 -0.000000169 23 6 -0.000000068 0.000000735 0.000000475 24 6 0.000000754 0.000001090 0.000000546 25 6 0.000000746 0.000000374 0.000000123 26 6 0.000000500 0.000000203 0.000000080 27 6 0.000001269 0.000001252 0.000000538 28 6 0.000001265 0.000001612 0.000000926 29 6 0.000001186 0.000000880 0.000000283 30 6 0.000000531 -0.000000231 -0.000000228 31 6 0.000000022 -0.000000486 -0.000000288 32 1 -0.000002964 0.000003076 0.000002474 33 1 -0.000002253 0.000000701 0.000000908 34 1 0.000000623 0.000000331 0.000000336 35 1 0.000000325 -0.000001975 -0.000001337 36 1 -0.000000644 -0.000003165 -0.000001854 37 1 -0.000001304 -0.000001873 -0.000000972 38 1 -0.000001231 -0.000000689 -0.000000219 39 1 0.000001371 0.000001910 0.000000989 40 1 0.000001314 0.000000713 0.000000188 41 1 0.000001446 0.000001849 0.000000919 42 1 0.000001354 0.000001155 0.000000514 43 1 0.000000136 -0.000000803 -0.000000538 44 1 -0.000001847 -0.000001013 -0.000000380 45 1 -0.000001709 -0.000000556 -0.000000040 46 1 0.000002715 -0.000000432 -0.000000773 47 1 0.000002714 -0.000001958 -0.000001738 48 1 0.000002601 -0.000000953 -0.000001091 ------------------------------------------------------------------- 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 0.000000214 RMS 0.000000048 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= 9.19D-11 DEPred=-1.78D-11 R=-5.16D+00 Trust test=-5.16D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.22985418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.072124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706141 2 9 0 -2.014574 10.796674 2.824238 3 9 0 2.463415 9.476741 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083134 11.159730 5.095709 6 7 0 2.108408 10.875180 5.925187 7 7 0 2.701498 12.489252 4.454483 8 7 0 -0.529409 7.361504 6.476528 9 7 0 3.815039 4.264635 11.912756 10 6 0 3.051152 11.699305 5.502499 11 6 0 1.454731 12.114442 4.224617 12 6 0 -0.144501 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204678 14 6 0 -1.387672 8.321920 4.372471 15 6 0 -1.376572 7.099658 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296651 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211172 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089839 6.417467 10.052388 22 6 0 0.857302 5.853094 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251950 5.351323 8.964667 25 6 0 1.295234 5.915003 8.134223 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323689 2.033174 28 6 0 1.350294 9.800759 0.738576 29 6 0 0.393819 10.599938 0.128341 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024243 11.735316 5.973447 33 1 0 0.793847 12.501169 3.462049 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956603 4.125284 36 1 0 -2.739557 7.104312 8.979503 37 1 0 -0.985690 6.852009 10.484583 38 1 0 0.697518 5.832677 11.965098 39 1 0 3.163965 4.934993 8.549189 40 1 0 1.454675 5.937264 7.061541 41 1 0 1.972485 8.706368 2.480783 42 1 0 0.542982 10.955985 -0.885295 43 1 0 -1.530230 11.547964 0.425601 44 1 0 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6.302185 9.520448 4.940415 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184144 11.505255 12.134858 7.886119 9.076859 20 C 3.979980 7.583738 9.424504 4.683723 5.987630 21 C 4.700483 8.667653 10.763172 5.996310 6.959425 22 C 6.075093 9.888157 11.540052 6.874731 7.861841 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249861 9.821590 5.529573 7.076197 25 C 4.973019 7.936087 8.907329 4.400388 6.065041 26 C 5.254781 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926491 2.346925 3.614112 4.796912 4.628834 31 C 5.593849 1.355670 4.073099 3.684499 3.622582 32 H 7.992788 6.875018 6.525114 4.707906 3.122795 33 H 6.729540 3.346541 4.852770 4.245516 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214320 10.600179 6.001775 6.792881 37 H 4.426914 8.677549 11.295240 6.500007 7.202531 38 H 6.776696 10.749513 12.580607 7.893523 8.701420 39 H 7.115673 9.692865 9.658486 5.725153 7.416450 40 H 4.911194 7.321495 7.915238 3.567413 5.592557 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887209 4.508559 2.599714 5.991348 6.008800 43 H 7.368380 2.559783 4.514116 5.766953 5.365659 44 H 4.108954 2.313026 6.127860 3.364893 2.072417 45 H 3.472617 3.844578 6.735667 2.717856 2.046437 46 H 4.221858 4.646647 5.538276 2.603945 5.144014 47 H 3.518550 4.379374 6.626896 3.933198 5.938422 48 H 4.646044 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080907 11.158410 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846280 0.000000 11 C 2.203407 1.322025 5.621240 11.238238 2.086595 12 C 2.430438 3.594992 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995485 8.000926 2.305009 7.760191 7.315954 18 C 5.206145 7.320038 1.376169 6.856137 6.510288 19 C 8.151393 10.288448 6.471240 1.163345 9.003692 20 C 5.573498 7.803285 2.454856 5.389480 6.795814 21 C 6.460440 8.717492 3.724406 4.831534 7.646249 22 C 7.173282 9.427696 4.867728 3.509034 8.248517 23 C 7.104956 9.308396 5.075074 2.592286 8.078906 24 C 6.306507 8.455405 4.238823 3.509326 7.274765 25 C 5.490396 7.664125 2.858259 4.832229 6.592979 26 C 3.957615 4.230525 4.394417 11.253336 4.541636 27 C 4.286470 4.257659 5.157168 11.402654 4.592793 28 C 5.350706 4.781392 6.512092 12.711645 5.402995 29 C 6.051363 5.254559 7.186048 13.809896 6.095211 30 C 5.823453 5.228179 6.663108 13.695451 6.055953 31 C 4.846472 4.735926 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333961 9.546215 1.081664 33 H 3.230938 2.150395 6.103626 12.181237 3.146720 34 H 3.242449 4.990827 1.872160 8.084273 4.356844 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859377 8.892607 3.348997 7.722076 8.169199 37 H 6.822568 9.040795 4.065990 5.637480 8.038254 38 H 7.993621 10.234025 5.828127 3.490047 9.040028 39 H 6.579164 8.605075 4.881075 3.490968 7.419634 40 H 5.108981 7.160996 2.511432 5.648299 6.179035 41 H 4.072608 4.328644 4.902460 10.587072 4.387706 42 H 6.988544 5.960145 8.262370 14.807789 6.902706 43 H 6.628557 5.918229 7.425753 14.614154 6.840092 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580330 6.575516 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732611 4.781330 3.914692 4.691865 18 C 6.619175 4.331636 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850712 8.889016 9.228088 20 C 7.320538 5.299245 5.225585 4.916118 5.463734 21 C 8.294826 6.323211 6.462133 6.129663 6.763792 22 C 9.166001 7.399222 7.522830 7.323895 7.872012 23 C 9.168653 7.597675 7.555120 7.514636 7.902948 24 C 8.297193 6.772480 6.532924 6.569593 6.831157 25 C 7.330997 5.582351 5.284283 5.209800 5.523554 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688152 28 C 4.185275 4.691546 3.804255 4.784205 4.697731 29 C 4.494300 5.048773 4.347008 5.135729 5.138231 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552469 33 H 1.080664 2.847655 3.526307 4.801460 5.821276 34 H 4.363969 2.663330 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080989 5.685918 5.840155 4.953272 5.697678 37 H 8.534403 6.468452 6.753672 6.299217 7.052527 38 H 9.997450 8.253893 8.482751 8.257865 8.857809 39 H 8.553824 7.242114 6.880428 7.045115 7.164636 40 H 6.797476 5.117073 4.578750 4.582207 4.736054 41 H 3.863159 3.802518 2.722929 3.875169 3.838198 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379723 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181710 2.753121 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758227 7.926040 7.030342 8.799377 7.104481 33 H 5.676929 7.564176 7.156227 11.192535 8.008406 34 H 2.412851 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647089 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080232 4.953284 9.799769 6.063457 45 H 2.558978 3.872413 3.486078 8.044666 4.415513 46 H 2.756285 4.797814 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949289 7.849512 6.649637 27 C 8.627081 9.520708 9.268769 8.057581 6.989303 28 C 10.013378 10.905017 10.627660 9.395692 8.354504 29 C 10.780246 11.773019 11.622377 10.444197 9.319620 30 C 10.267453 11.363583 11.376930 10.291427 9.073736 31 C 8.911874 10.034648 10.110801 9.076653 7.824028 32 H 7.864029 8.295924 8.019446 7.269373 6.781776 33 H 9.012486 9.970221 10.029841 9.139210 8.090624 34 H 5.029980 5.920664 5.768061 4.661268 3.470927 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174438 8.951737 8.568082 7.305831 6.341275 42 H 11.858816 12.839131 12.658989 11.461001 10.359975 43 H 11.003261 12.152269 12.248428 11.207983 9.956724 44 H 7.009026 8.164337 8.484997 7.726757 6.498034 45 H 5.334266 6.431822 6.740005 6.042430 4.861761 46 H 6.414794 7.393733 7.255763 6.089313 4.861985 47 H 6.811165 7.960486 8.092407 7.110133 5.798312 48 H 7.818127 8.910501 8.888985 7.764517 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412813 6.188408 6.973832 7.048264 33 H 3.029094 3.507969 3.875456 3.858538 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062272 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272375 9.073470 10.446846 11.099629 10.461879 38 H 9.975327 10.539746 11.925041 12.764319 12.310585 39 H 8.075403 8.097080 9.379273 10.520266 10.510321 40 H 5.840398 6.067575 7.410626 8.422305 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685521 4.786146 5.491313 5.257804 47 H 4.009233 4.748978 5.679658 6.002529 5.433625 48 H 2.665101 3.207614 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984730 4.935570 0.000000 35 H 2.822147 7.099982 4.714191 3.478507 0.000000 36 H 7.829287 8.731068 8.488422 5.171715 5.219332 37 H 9.082418 8.324450 9.186716 5.558867 6.815402 38 H 10.966864 9.044785 10.806476 6.942926 8.936758 39 H 9.374398 7.322494 9.420375 4.961584 8.060693 40 H 7.073843 6.434597 7.515178 2.703151 5.604244 41 H 3.371245 5.057958 4.092993 3.176182 4.531401 42 H 3.392061 7.731033 4.620598 6.934213 6.071464 43 H 2.137768 7.852762 3.940806 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309916 6.158310 2.615795 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079701 7.765086 5.621470 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732139 9.991790 7.243510 5.377677 42 H 11.087140 12.184153 13.834911 11.494841 9.443037 43 H 9.714821 11.114478 13.068564 11.478656 9.188325 44 H 5.966159 7.011628 8.965307 8.253364 6.074652 45 H 4.771185 5.428176 7.243884 6.627327 4.575099 46 H 5.814049 6.860939 8.424835 6.308776 3.967849 47 H 5.432720 7.011900 8.900543 7.515429 5.117065 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455239 6.092840 4.758837 4.400456 47 H 4.916999 6.925788 6.014494 4.911577 4.844839 48 H 3.563059 5.188499 4.586300 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717955297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173895943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3532 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3085 755. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000202 -0.000003007 -0.000001889 2 9 -0.000000550 -0.000001567 -0.000000865 3 9 0.000002035 0.000002650 0.000001350 4 8 0.000000618 0.000000698 0.000000509 5 7 -0.000002035 0.000000418 0.000000905 6 7 -0.000002422 0.000001600 0.000001391 7 7 -0.000002720 0.000002196 0.000002081 8 7 0.000000544 -0.000000880 -0.000000664 9 7 0.000000155 0.000001947 0.000001257 10 6 -0.000002677 0.000002308 0.000001707 11 6 -0.000002256 0.000001193 0.000001102 12 6 -0.000001409 -0.000000263 0.000000072 13 6 0.000000078 -0.000000229 -0.000000074 14 6 0.000000772 -0.000001285 -0.000000992 15 6 0.000002293 -0.000001223 -0.000001225 16 6 0.000000371 -0.000001546 -0.000001081 17 6 -0.000000336 -0.000002582 -0.000001494 18 6 -0.000000062 -0.000001377 -0.000000939 19 6 0.000000037 0.000001396 0.000000820 20 6 0.000000024 -0.000000692 -0.000000473 21 6 -0.000000685 -0.000001102 -0.000000457 22 6 -0.000000796 -0.000000344 -0.000000103 23 6 0.000000179 0.000000652 0.000000387 24 6 0.000000832 0.000001082 0.000000549 25 6 0.000000790 0.000000418 0.000000109 26 6 0.000000498 0.000000173 -0.000000010 27 6 0.000001119 0.000001275 0.000000621 28 6 0.000001626 0.000001574 0.000000613 29 6 0.000001069 0.000000869 0.000000407 30 6 0.000000406 -0.000000191 -0.000000214 31 6 0.000000256 -0.000000556 -0.000000432 32 1 -0.000003048 0.000003032 0.000002492 33 1 -0.000002337 0.000000699 0.000000807 34 1 0.000000500 0.000000543 0.000000084 35 1 0.000000374 -0.000001979 -0.000001321 36 1 -0.000000732 -0.000003140 -0.000001910 37 1 -0.000001294 -0.000001916 -0.000000975 38 1 -0.000001241 -0.000000706 -0.000000218 39 1 0.000001376 0.000001935 0.000000968 40 1 0.000001338 0.000000700 0.000000216 41 1 0.000001464 0.000001848 0.000000911 42 1 0.000001379 0.000001157 0.000000470 43 1 0.000000175 -0.000000805 -0.000000542 44 1 -0.000001826 -0.000001019 -0.000000276 45 1 -0.000001707 -0.000000681 -0.000000126 46 1 0.000002705 -0.000000424 -0.000000760 47 1 0.000002734 -0.000001900 -0.000001713 48 1 0.000002593 -0.000000952 -0.000001075 ------------------------------------------------------------------- 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 0.000000169 RMS 0.000000040 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= -8.14D-11 DEPred=-1.07D-11 R= 7.59D+00 Trust test= 7.59D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.48349418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13811 D30 0.94410 0.00000 0.00000 -0.00001 -0.00001 0.94409 D31 3.06642 -0.00000 0.00000 -0.00001 -0.00001 3.06640 D32 -1.10368 -0.00000 0.00000 -0.00001 -0.00001 -1.10369 D33 3.06502 0.00000 0.00000 -0.00001 -0.00001 3.06501 D34 -1.09585 -0.00000 0.00000 -0.00001 -0.00001 -1.09586 D35 1.01724 -0.00000 0.00000 -0.00001 -0.00001 1.01723 D36 -1.11995 0.00000 0.00000 -0.00001 -0.00001 -1.11996 D37 1.00236 -0.00000 0.00000 -0.00001 -0.00001 1.00235 D38 3.11545 -0.00000 0.00000 -0.00001 -0.00001 3.11545 D39 -1.04035 -0.00000 0.00000 -0.00000 -0.00000 -1.04035 D40 1.07900 -0.00000 0.00000 -0.00000 -0.00000 1.07900 D41 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D42 3.12869 0.00000 0.00000 -0.00000 -0.00000 3.12869 D43 -1.03514 -0.00000 0.00000 0.00000 0.00000 -1.03514 D44 1.03102 0.00000 0.00000 -0.00000 -0.00000 1.03102 D45 1.03268 -0.00000 0.00000 -0.00000 -0.00000 1.03268 D46 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13116 D47 -1.06499 -0.00000 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-0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.972587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984129 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053993 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159724 5.095715 6 7 0 2.108397 10.875177 5.925216 7 7 0 2.701528 12.489224 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912757 10 6 0 3.051156 11.699288 5.502533 11 6 0 1.454761 12.114422 4.224617 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447252 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892010 23 6 0 2.034609 5.316326 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915031 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033166 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024239 11.735297 5.973498 33 1 0 0.793895 12.501143 3.462032 34 1 0 0.850296 7.942220 5.352174 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739559 7.104303 8.979497 37 1 0 -0.985710 6.851971 10.484578 38 1 0 0.697501 5.832644 11.965093 39 1 0 3.163991 4.935044 8.549193 40 1 0 1.454699 5.937308 7.061545 41 1 0 1.972475 8.706362 2.480773 42 1 0 0.542966 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425598 44 1 0 -0.974819 11.057157 4.873906 45 1 0 -0.276673 10.078846 6.177616 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346444 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858398 5.491498 2.827683 0.000000 6 N 5.917562 5.159565 6.045903 3.047687 1.349144 7 N 7.604053 5.269162 5.338194 4.416128 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619550 13.023939 8.918964 10.073599 10 C 7.198114 5.800826 5.913698 3.990299 2.080796 11 C 6.559107 3.966584 5.036753 3.752902 1.344753 12 C 4.052497 3.005825 5.794340 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803043 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683723 5.987618 21 C 4.700482 8.667660 10.763182 5.996319 6.959429 22 C 6.075093 9.888163 11.540062 6.874739 7.861840 23 C 6.759628 10.151787 11.112559 6.676679 7.915313 24 C 6.290320 9.249855 9.821586 5.529567 7.076165 25 C 4.973020 7.936081 8.907323 4.400380 6.065009 26 C 5.254782 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602477 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628849 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992774 6.875034 6.525175 4.707905 3.122795 33 H 6.729560 3.346561 4.852738 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600178 6.001777 6.792881 37 H 4.426912 8.677562 11.295255 6.500021 7.202550 38 H 6.776694 10.749522 12.580622 7.893535 8.701428 39 H 7.115675 9.692855 9.658475 5.725140 7.416407 40 H 4.911197 7.321484 7.915223 3.567394 5.592510 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108970 2.313022 6.127859 3.364892 2.072418 45 H 3.472617 3.844571 6.735673 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603947 5.144011 47 H 3.518542 4.379377 6.626887 3.933199 5.938421 48 H 4.646040 3.475291 4.927539 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428070 6.389129 0.000000 9 N 9.080879 11.158365 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846235 0.000000 11 C 2.203407 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342278 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156386 10.327391 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967624 17 C 5.995468 8.000920 2.305009 7.760191 7.315937 18 C 5.206124 7.320021 1.376169 6.856137 6.510264 19 C 8.151365 10.288406 6.471241 1.163345 9.003648 20 C 5.573474 7.803260 2.454857 5.389480 6.795782 21 C 6.460429 8.717484 3.724408 4.831533 7.646233 22 C 7.173268 9.427680 4.867730 3.509034 8.248495 23 C 7.104928 9.308357 5.075075 2.592286 8.078864 24 C 6.306465 8.455347 4.238822 3.509326 7.274706 25 C 5.490353 7.664072 2.858257 4.832229 6.592924 26 C 3.957637 4.230536 4.394417 11.253339 4.541656 27 C 4.286504 4.257670 5.157167 11.402658 4.592824 28 C 5.350745 4.781415 6.512091 12.711650 5.403037 29 C 6.051399 5.254591 7.186047 13.809900 6.095253 30 C 5.823481 5.228211 6.663107 13.695453 6.055988 31 C 4.846493 4.735948 5.331369 12.482962 5.329602 32 H 2.100616 2.150656 6.333935 9.546157 1.081663 33 H 3.230938 2.150396 6.103616 12.181212 3.146720 34 H 3.242443 4.990804 1.872158 8.084275 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859359 8.892603 3.348997 7.722078 8.169183 37 H 6.822570 9.040806 4.065994 5.637479 8.038255 38 H 7.993615 10.234020 5.828129 3.490046 9.040016 39 H 6.579112 8.604999 4.881073 3.490969 7.419560 40 H 5.108925 7.160926 2.511430 5.648299 6.178965 41 H 4.072643 4.328645 4.902458 10.587077 4.387732 42 H 6.988583 5.960181 8.262369 14.807793 6.902753 43 H 6.628582 5.918265 7.425753 14.614156 6.840126 44 H 3.262605 3.967649 4.052726 10.891573 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029062 6.810070 4.157570 11.271062 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732617 4.781333 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661970 4.345315 19 C 10.280023 8.883220 8.850713 8.889018 9.228093 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323224 6.462142 6.129666 6.763791 22 C 9.165998 7.399233 7.522837 7.323898 7.872013 23 C 9.168628 7.597674 7.555122 7.514637 7.902951 24 C 8.297150 6.772468 6.532918 6.569593 6.831163 25 C 7.330956 5.582338 5.284276 5.209799 5.523560 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138226 30 C 4.200978 4.366716 3.844401 4.425720 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526293 4.801458 5.821268 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685926 5.840158 4.953271 5.697674 37 H 8.534424 6.468477 6.753687 6.299222 7.052524 38 H 9.997457 8.253910 8.482763 8.257869 8.857808 39 H 8.553764 7.242094 6.880418 7.045114 7.164645 40 H 6.797418 5.117048 4.578735 4.582205 4.736064 41 H 3.863145 3.802523 2.722930 3.875166 3.838191 42 H 5.318333 6.093920 5.431328 6.189490 6.109570 43 H 4.864528 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988104 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809455 9.495018 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513985 6.830119 6.574571 11.406491 7.713097 32 H 6.758211 7.926016 7.030311 8.799320 7.104440 33 H 5.676930 7.564189 7.156226 11.192512 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359462 5.080247 4.953294 9.799772 6.063465 45 H 2.558973 3.872416 3.486079 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649630 27 C 8.627090 9.520717 9.268771 8.057576 6.989297 28 C 10.013388 10.905026 10.627663 9.395687 8.354497 29 C 10.780254 11.773028 11.622379 10.444192 9.319614 30 C 10.267462 11.363590 11.376932 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824022 32 H 7.864002 8.295890 8.019392 7.269303 6.781712 33 H 9.012496 9.970224 10.029821 9.139172 8.090588 34 H 5.029988 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568085 7.305826 6.341268 42 H 11.858825 12.839140 12.658992 11.460996 10.359969 43 H 11.003269 12.152277 12.248430 11.207978 9.956719 44 H 7.009045 8.164352 8.485001 7.726750 6.498027 45 H 5.334282 6.431835 6.740008 6.042421 4.861750 46 H 6.414794 7.393734 7.255768 6.089321 4.861993 47 H 6.811160 7.960483 8.092410 7.110142 5.798322 48 H 7.818127 8.910503 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412853 6.188461 6.973884 7.048305 33 H 3.029078 3.507938 3.875429 3.858526 3.417127 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272390 9.073485 10.446862 11.099643 10.461893 38 H 9.975339 10.539759 11.925055 12.764331 12.310597 39 H 8.075392 8.097069 9.379262 10.520255 10.510311 40 H 5.840384 6.067559 7.410612 8.422291 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984716 4.935545 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829289 8.731042 8.488439 5.171716 5.219331 37 H 9.082433 8.324440 9.186745 5.558879 6.815407 38 H 10.966876 9.044761 10.806490 6.942936 8.936761 39 H 9.374388 7.322409 9.420320 4.961574 8.060691 40 H 7.073830 6.434521 7.515124 2.703132 5.604241 41 H 3.371245 5.057995 4.092956 3.176184 4.531398 42 H 3.392061 7.731092 4.620589 6.934213 6.071461 43 H 2.137768 7.852802 3.940820 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793157 2.552760 3.055518 46 H 4.260151 7.309917 6.158292 2.615798 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079701 7.765099 5.621461 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991804 7.243499 5.377660 42 H 11.087140 12.184167 13.834924 11.494831 9.443024 43 H 9.714823 11.114492 13.068575 11.478646 9.188314 44 H 5.966175 7.011658 8.965329 8.253348 6.074634 45 H 4.771190 5.428202 7.243903 6.627310 4.575075 46 H 5.814044 6.860936 8.424834 6.308788 3.967862 47 H 5.432712 7.011889 8.900536 7.515443 5.117083 48 H 6.732089 8.111673 9.907496 8.018161 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844834 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716818418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172759420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000016 -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 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000219 -0.000003035 -0.000001859 2 9 -0.000000470 -0.000001603 -0.000000965 3 9 0.000002183 0.000002635 0.000001257 4 8 0.000000629 0.000000806 0.000000218 5 7 -0.000002124 0.000000873 0.000000772 6 7 -0.000002062 0.000001260 0.000001254 7 7 -0.000002840 0.000002069 0.000001846 8 7 0.000000374 -0.000000917 -0.000000619 9 7 0.000000044 0.000001990 0.000001152 10 6 -0.000002732 0.000002394 0.000002077 11 6 -0.000002449 0.000001133 0.000001193 12 6 -0.000001449 -0.000000452 -0.000000006 13 6 0.000000217 -0.000000097 -0.000000156 14 6 0.000000745 -0.000001318 -0.000000941 15 6 0.000002300 -0.000001059 -0.000001065 16 6 0.000000332 -0.000001680 -0.000001134 17 6 -0.000000400 -0.000002519 -0.000001636 18 6 0.000000060 -0.000001406 -0.000000828 19 6 0.000000415 0.000001227 0.000001128 20 6 0.000000031 -0.000000682 -0.000000377 21 6 -0.000000738 -0.000001012 -0.000000718 22 6 -0.000000711 -0.000000372 -0.000000098 23 6 -0.000000102 0.000000763 0.000000395 24 6 0.000000784 0.000001092 0.000000363 25 6 0.000000693 0.000000409 0.000000107 26 6 0.000000503 0.000000199 0.000000065 27 6 0.000001247 0.000001256 0.000000548 28 6 0.000001330 0.000001606 0.000000870 29 6 0.000001163 0.000000879 0.000000314 30 6 0.000000517 -0.000000228 -0.000000229 31 6 0.000000068 -0.000000495 -0.000000322 32 1 -0.000002988 0.000003052 0.000002483 33 1 -0.000002288 0.000000707 0.000000888 34 1 0.000000594 0.000000366 0.000000294 35 1 0.000000330 -0.000001973 -0.000001335 36 1 -0.000000653 -0.000003157 -0.000001870 37 1 -0.000001281 -0.000001880 -0.000000970 38 1 -0.000001210 -0.000000693 -0.000000184 39 1 0.000001396 0.000001887 0.000000994 40 1 0.000001319 0.000000697 0.000000209 41 1 0.000001448 0.000001848 0.000000922 42 1 0.000001360 0.000001157 0.000000506 43 1 0.000000141 -0.000000804 -0.000000538 44 1 -0.000001836 -0.000001019 -0.000000362 45 1 -0.000001707 -0.000000575 -0.000000050 46 1 0.000002714 -0.000000430 -0.000000770 47 1 0.000002719 -0.000001946 -0.000001734 48 1 0.000002600 -0.000000951 -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 0.000000326 RMS 0.000000046 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= 2.23D-11 DEPred=-8.97D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.77049471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00001 0.00001 3.14062 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54003 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66015 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70906 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.423361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984135 6.706142 2 9 0 -2.014574 10.796671 2.824238 3 9 0 2.463420 9.476746 0.054011 4 8 0 1.049186 8.394198 4.507040 5 7 0 1.083132 11.159731 5.095708 6 7 0 2.108409 10.875179 5.925181 7 7 0 2.701492 12.489257 4.454481 8 7 0 -0.529409 7.361502 6.476528 9 7 0 3.815038 4.264632 11.912755 10 6 0 3.051150 11.699308 5.502493 11 6 0 1.454724 12.114447 4.224618 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084153 9.167633 4.204679 14 6 0 -1.387671 8.321919 4.372471 15 6 0 -1.376570 7.099657 3.447252 16 6 0 -1.519660 7.874140 5.799958 17 6 0 -2.201428 7.296653 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736811 11.211172 20 6 0 0.111803 6.450757 8.664154 21 6 0 -0.089835 6.417473 10.052388 22 6 0 0.857305 5.853100 10.892014 23 6 0 2.034603 5.316315 10.349437 24 6 0 2.251945 5.351314 8.964665 25 6 0 1.295230 5.914994 8.134222 26 6 0 0.062677 9.644582 2.768714 27 6 0 1.203457 9.323690 2.033176 28 6 0 1.350297 9.800761 0.738578 29 6 0 0.393822 10.599940 0.128343 30 6 0 -0.749689 10.926431 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024243 11.735319 5.973438 33 1 0 0.793837 12.501175 3.462054 34 1 0 0.850299 7.942211 5.352176 35 1 0 -2.242558 8.956600 4.125284 36 1 0 -2.739556 7.104315 8.979504 37 1 0 -0.985684 6.852022 10.484584 38 1 0 0.697524 5.832688 11.965099 39 1 0 3.163958 4.934978 8.549188 40 1 0 1.454668 5.937250 7.061540 41 1 0 1.972488 8.706370 2.480785 42 1 0 0.542986 10.955988 -0.885293 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974827 11.057144 4.873913 45 1 0 -0.276665 10.078841 6.177621 46 1 0 -0.498249 6.482897 3.650943 47 1 0 -2.273616 6.494572 3.601252 48 1 0 -1.346435 7.412660 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893026 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414143 3.858389 5.491479 2.827694 0.000000 6 N 5.917574 5.159555 6.045849 3.047679 1.349144 7 N 7.604048 5.269138 5.338169 4.416151 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351263 9 N 9.344871 12.619551 13.023933 8.918962 10.073620 10 C 7.198122 5.800807 5.913643 3.990306 2.080797 11 C 6.559094 3.966563 5.036755 3.752929 1.344753 12 C 4.052488 3.005828 5.794334 2.422953 1.442408 13 C 4.016688 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900307 2.441640 3.831594 15 C 3.744798 3.803040 5.648908 2.946740 5.025111 16 C 1.735309 4.200124 7.172809 2.922510 4.250365 17 C 1.714951 6.302183 9.520448 4.940415 5.874491 18 C 2.541750 6.310322 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076862 20 C 3.979980 7.583738 9.424504 4.683722 5.987631 21 C 4.700483 8.667650 10.763169 5.996307 6.959421 22 C 6.075093 9.888155 11.540049 6.874729 7.861838 23 C 6.759627 10.151786 11.112555 6.676677 7.915332 24 C 6.290318 9.249862 9.821592 5.529575 7.076204 25 C 4.973018 7.936089 8.907332 4.400391 6.065049 26 C 5.254780 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572761 28 C 7.602479 4.082177 1.346351 4.033657 4.571953 29 C 7.848389 3.620348 2.355913 4.946492 5.046110 30 C 6.926491 2.346925 3.614112 4.796912 4.628831 31 C 5.593848 1.355670 4.073099 3.684499 3.622580 32 H 7.992790 6.875015 6.525101 4.707906 3.122795 33 H 6.729535 3.346538 4.852776 4.245522 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236112 35 H 2.858916 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214319 10.600179 6.001774 6.792879 37 H 4.426914 8.677544 11.295235 6.500003 7.202523 38 H 6.776696 10.749510 12.580603 7.893520 8.701415 39 H 7.115672 9.692868 9.658490 5.725157 7.416462 40 H 4.911194 7.321499 7.915243 3.567420 5.592570 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887209 4.508559 2.599714 5.991348 6.008796 43 H 7.368379 2.559783 4.514116 5.766953 5.365656 44 H 4.108949 2.313026 6.127859 3.364893 2.072417 45 H 3.472615 3.844579 6.735665 2.717856 2.046437 46 H 4.221859 4.646647 5.538279 2.603945 5.144014 47 H 3.518553 4.379373 6.626899 3.933197 5.938422 48 H 4.646046 3.475287 4.927551 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428092 6.389152 0.000000 9 N 9.080911 11.158418 7.616915 0.000000 10 C 1.321595 1.358164 5.708389 9.846288 0.000000 11 C 2.203407 1.322025 5.621242 11.238244 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268512 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833220 3.156383 10.327386 6.707124 16 C 4.710075 6.397479 1.304278 8.879968 5.967638 17 C 5.995487 8.000925 2.305009 7.760191 7.315956 18 C 5.206147 7.320040 1.376169 6.856137 6.510291 19 C 8.151398 10.288456 6.471240 1.163345 9.003700 20 C 5.573502 7.803289 2.454856 5.389480 6.795819 21 C 6.460438 8.717490 3.724405 4.831534 7.646249 22 C 7.173282 9.427696 4.867728 3.509035 8.248518 23 C 7.104960 9.308402 5.075074 2.592286 8.078913 24 C 6.306517 8.455418 4.238823 3.509326 7.274778 25 C 5.490406 7.664137 2.858259 4.832229 6.592992 26 C 3.957610 4.230524 4.394418 11.253336 4.541631 27 C 4.286463 4.257657 5.157168 11.402654 4.592787 28 C 5.350697 4.781388 6.512093 12.711644 5.402986 29 C 6.051355 5.254553 7.186048 13.809896 6.095202 30 C 5.823447 5.228174 6.663108 13.695450 6.055946 31 C 4.846468 4.735922 5.331370 12.482960 5.329573 32 H 2.100616 2.150656 6.333966 9.546225 1.081664 33 H 3.230938 2.150396 6.103628 12.181242 3.146720 34 H 3.242449 4.990832 1.872160 8.084272 4.356847 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859378 8.892606 3.348997 7.722076 8.169201 37 H 6.822563 9.040787 4.065989 5.637481 8.038249 38 H 7.993618 10.234021 5.828126 3.490047 9.040026 39 H 6.579178 8.605093 4.881076 3.490968 7.419652 40 H 5.108995 7.161014 2.511433 5.648299 6.179053 41 H 4.072600 4.328644 4.902460 10.587071 4.387699 42 H 6.988536 5.960138 8.262370 14.807788 6.902696 43 H 6.628552 5.918223 7.425753 14.614154 6.840085 44 H 3.262610 3.967643 4.052720 10.891571 4.125043 45 H 2.527145 4.201040 2.745388 9.134485 3.762455 46 H 5.590972 6.852764 2.959198 9.580328 6.575516 47 H 6.617591 7.836833 3.472900 10.541604 7.684863 48 H 6.029047 6.810066 4.157567 11.271056 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811080 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162601 4.732608 4.781329 3.914692 4.691867 18 C 6.619175 4.331634 4.226596 3.661970 4.345316 19 C 10.280056 8.883221 8.850712 8.889016 9.228088 20 C 7.320540 5.299245 5.225585 4.916118 5.463734 21 C 8.294823 6.323206 6.462130 6.129662 6.763792 22 C 9.165999 7.399218 7.522827 7.323895 7.872012 23 C 9.168657 7.597674 7.555120 7.514635 7.902947 24 C 8.297203 6.772483 6.532926 6.569593 6.831155 25 C 7.331006 5.582355 5.284285 5.209800 5.523552 26 C 3.187112 2.502818 1.520209 2.534755 3.001415 27 C 3.557229 3.558727 2.529371 3.631775 3.688153 28 C 4.185274 4.691545 3.804254 4.784206 4.697733 29 C 4.494298 5.048773 4.347008 5.135730 5.138232 30 C 4.200957 4.366714 3.844401 4.425721 4.666323 31 C 3.552299 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157561 6.595697 7.552467 33 H 1.080664 2.847655 3.526310 4.801460 5.821279 34 H 4.363974 2.663330 1.921356 2.472349 3.049193 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080986 5.685915 5.840154 4.953272 5.697680 37 H 8.534394 6.468444 6.753667 6.299215 7.052528 38 H 9.997444 8.253887 8.482747 8.257864 8.857810 39 H 8.553839 7.242121 6.880432 7.045116 7.164633 40 H 6.797491 5.117080 4.578755 4.582208 4.736050 41 H 3.863162 3.802517 2.722929 3.875170 3.838199 42 H 5.318316 6.093916 5.431328 6.189494 6.109577 43 H 4.864501 5.049447 4.694522 5.099555 5.379723 44 H 2.728038 1.090511 2.193497 2.811288 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188107 46 H 5.988118 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716931 3.032172 2.500747 3.716805 1.403196 22 C 5.971901 4.410169 3.771771 2.451252 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868800 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751338 8.693167 29 C 6.577129 8.977048 8.524010 12.809452 9.495016 30 C 5.864772 8.201849 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406490 7.713096 32 H 6.758229 7.926044 7.030347 8.799386 7.104487 33 H 5.676929 7.564172 7.156227 11.192539 8.008407 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824476 2.746893 2.727967 4.584413 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359452 5.080228 4.953282 9.799769 6.063456 45 H 2.558979 3.872410 3.486076 8.044665 4.415512 46 H 2.756285 4.797815 4.168873 8.518039 5.050296 47 H 2.702955 4.532702 4.421028 9.433047 5.596885 48 H 3.435156 5.726859 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410865 1.386606 0.000000 26 C 7.968024 8.999710 8.949288 7.849514 6.649639 27 C 8.627078 9.520705 9.268768 8.057583 6.989306 28 C 10.013375 10.905014 10.627660 9.395694 8.354506 29 C 10.780243 11.773017 11.622376 10.444199 9.319622 30 C 10.267451 11.363580 11.376929 10.291428 9.073738 31 C 8.911871 10.034645 10.110801 9.076655 7.824030 32 H 7.864030 8.295926 8.019455 7.269388 6.781790 33 H 9.012481 9.970218 10.029844 9.139219 8.090632 34 H 5.029977 5.920662 5.768061 4.661270 3.470929 35 H 6.797937 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261531 5.278850 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174436 8.951734 8.568081 7.305833 6.341278 42 H 11.858813 12.839128 12.658988 11.461003 10.359977 43 H 11.003258 12.152267 12.248428 11.207984 9.956726 44 H 7.009020 8.164332 8.484996 7.726759 6.498036 45 H 5.334261 6.431817 6.740005 6.042433 4.861765 46 H 6.414795 7.393733 7.255762 6.089310 4.861983 47 H 6.811168 7.960488 8.092407 7.110130 5.798309 48 H 7.818127 8.910501 8.888984 7.764515 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507762 5.412804 6.188397 6.973821 7.048256 33 H 3.029098 3.507975 3.875462 3.858541 3.417125 34 H 3.192600 3.612336 4.998949 5.878803 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101935 36 H 7.271821 8.290021 9.587000 10.019007 9.199505 37 H 8.272370 9.073465 10.446841 11.099624 10.461874 38 H 9.975323 10.539742 11.925037 12.764315 12.310582 39 H 8.075407 8.097084 9.379277 10.520269 10.510325 40 H 5.840403 6.067580 7.410632 8.422309 8.265254 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108589 5.413744 46 H 3.330048 3.685523 4.786148 5.491315 5.257805 47 H 4.009233 4.748979 5.679660 6.002530 5.433626 48 H 2.665101 3.207616 3.966974 4.283605 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364384 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984732 4.935575 0.000000 35 H 2.822147 7.099982 4.714189 3.478508 0.000000 36 H 7.829286 8.731071 8.488417 5.171715 5.219332 37 H 9.082413 8.324446 9.186705 5.558862 6.815400 38 H 10.966861 9.044784 10.806469 6.942923 8.936757 39 H 9.374402 7.322514 9.420390 4.961587 8.060694 40 H 7.073847 6.434616 7.515192 2.703156 5.604245 41 H 3.371245 5.057949 4.093000 3.176182 4.531401 42 H 3.392061 7.731021 4.620601 6.934213 6.071464 43 H 2.137768 7.852754 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684538 3.641789 2.565126 45 H 4.096349 4.613396 3.793150 2.552762 3.055527 46 H 4.260152 7.309915 6.158315 2.615794 3.063792 47 H 4.433395 8.529697 6.745956 3.862673 2.517371 48 H 3.079702 7.765082 5.621473 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732134 9.991786 7.243514 5.377683 42 H 11.087140 12.184148 13.834907 11.494845 9.443042 43 H 9.714820 11.114473 13.068560 11.478659 9.188329 44 H 5.966154 7.011618 8.965301 8.253369 6.074658 45 H 4.771182 5.428167 7.243877 6.627332 4.575107 46 H 5.814050 6.860940 8.424835 6.308773 3.967844 47 H 5.432723 7.011904 8.900545 7.515425 5.117060 48 H 6.732095 8.111674 9.907496 8.018150 5.634686 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509640 0.000000 45 H 4.539709 7.164214 6.067576 1.773178 0.000000 46 H 3.523867 6.455241 6.092840 4.758836 4.400456 47 H 4.917000 6.925789 6.014495 4.911576 4.844840 48 H 3.563061 5.188501 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718396798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174337357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 4.00D-15 for 2020. 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 4.00D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000228 -0.000002984 -0.000001919 2 9 -0.000000547 -0.000001561 -0.000000866 3 9 0.000002030 0.000002648 0.000001352 4 8 0.000000612 0.000000694 0.000000555 5 7 -0.000001856 0.000000492 0.000000881 6 7 -0.000002520 0.000001613 0.000001410 7 7 -0.000002810 0.000002279 0.000001970 8 7 0.000000503 -0.000000867 -0.000000659 9 7 0.000000187 0.000001932 0.000001285 10 6 -0.000002687 0.000002186 0.000001784 11 6 -0.000002340 0.000001152 0.000001078 12 6 -0.000001384 -0.000000222 0.000000082 13 6 0.000000020 -0.000000254 -0.000000095 14 6 0.000000779 -0.000001262 -0.000000994 15 6 0.000002290 -0.000001248 -0.000001251 16 6 0.000000428 -0.000001556 -0.000001059 17 6 -0.000000300 -0.000002602 -0.000001463 18 6 -0.000000019 -0.000001372 -0.000000984 19 6 -0.000000128 0.000001484 0.000000682 20 6 0.000000020 -0.000000688 -0.000000521 21 6 -0.000000638 -0.000001138 -0.000000401 22 6 -0.000000720 -0.000000377 -0.000000128 23 6 0.000000216 0.000000639 0.000000384 24 6 0.000000818 0.000001077 0.000000673 25 6 0.000000805 0.000000415 0.000000144 26 6 0.000000517 0.000000168 -0.000000028 27 6 0.000001071 0.000001281 0.000000662 28 6 0.000001651 0.000001570 0.000000585 29 6 0.000001074 0.000000868 0.000000404 30 6 0.000000370 -0.000000182 -0.000000194 31 6 0.000000291 -0.000000583 -0.000000425 32 1 -0.000003003 0.000003038 0.000002514 33 1 -0.000002288 0.000000686 0.000000849 34 1 0.000000490 0.000000571 0.000000048 35 1 0.000000388 -0.000001989 -0.000001314 36 1 -0.000000767 -0.000003140 -0.000001894 37 1 -0.000001314 -0.000001915 -0.000000966 38 1 -0.000001247 -0.000000706 -0.000000245 39 1 0.000001360 0.000001949 0.000000965 40 1 0.000001344 0.000000698 0.000000214 41 1 0.000001466 0.000001850 0.000000904 42 1 0.000001382 0.000001158 0.000000464 43 1 0.000000178 -0.000000802 -0.000000548 44 1 -0.000001815 -0.000001027 -0.000000254 45 1 -0.000001706 -0.000000699 -0.000000142 46 1 0.000002701 -0.000000421 -0.000000760 47 1 0.000002735 -0.000001895 -0.000001710 48 1 0.000002592 -0.000000955 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000048 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.68D-11 DEPred=-1.42D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.05597406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 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-0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -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 0.000025 0.000004 NO Predicted change in Energy=-1.504675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463396 9.476727 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925217 7 7 0 2.701529 12.489223 4.454502 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051156 11.699288 5.502535 11 6 0 1.454762 12.114421 4.224617 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296647 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853079 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915031 8.134225 26 6 0 0.062671 9.644585 2.768708 27 6 0 1.203444 9.323685 2.033165 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393805 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024238 11.735297 5.973501 33 1 0 0.793896 12.501142 3.462031 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104304 8.979497 37 1 0 -0.985710 6.851971 10.484578 38 1 0 0.697501 5.832644 11.965093 39 1 0 3.163991 4.935044 8.549193 40 1 0 1.454699 5.937308 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530239 11.547966 0.425598 44 1 0 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6.302187 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886122 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959428 22 C 6.075092 9.888163 11.540062 6.874739 7.861840 23 C 6.759628 10.151787 11.112560 6.676680 7.915313 24 C 6.290320 9.249856 9.821587 5.529567 7.076164 25 C 4.973020 7.936082 8.907323 4.400380 6.065008 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848387 3.620348 2.355913 4.946493 5.046131 30 C 6.926491 2.346925 3.614112 4.796913 4.628850 31 C 5.593850 1.355670 4.073099 3.684500 3.622594 32 H 7.992773 6.875035 6.525179 4.707905 3.122795 33 H 6.729560 3.346561 4.852737 4.245485 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600178 6.001777 6.792881 37 H 4.426912 8.677562 11.295255 6.500022 7.202549 38 H 6.776694 10.749522 12.580623 7.893535 8.701428 39 H 7.115675 9.692855 9.658476 5.725141 7.416406 40 H 4.911198 7.321485 7.915223 3.567394 5.592510 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887207 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108970 2.313022 6.127860 3.364892 2.072418 45 H 3.472617 3.844570 6.735673 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518542 4.379378 6.626886 3.933199 5.938421 48 H 4.646040 3.475291 4.927538 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846234 0.000000 11 C 2.203407 1.322025 5.621225 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342278 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156386 10.327392 6.707127 16 C 4.710060 6.397470 1.304278 8.879969 5.967623 17 C 5.995466 8.000919 2.305009 7.760191 7.315936 18 C 5.206122 7.320020 1.376169 6.856138 6.510263 19 C 8.151364 10.288404 6.471241 1.163345 9.003647 20 C 5.573472 7.803258 2.454857 5.389480 6.795781 21 C 6.460428 8.717483 3.724408 4.831533 7.646231 22 C 7.173267 9.427679 4.867730 3.509034 8.248493 23 C 7.104927 9.308356 5.075075 2.592286 8.078863 24 C 6.306464 8.455346 4.238822 3.509326 7.274705 25 C 5.490352 7.664071 2.858258 4.832229 6.592922 26 C 3.957638 4.230536 4.394417 11.253339 4.541657 27 C 4.286506 4.257671 5.157167 11.402659 4.592826 28 C 5.350748 4.781417 6.512091 12.711651 5.403039 29 C 6.051401 5.254594 7.186047 13.809900 6.095256 30 C 5.823482 5.228213 6.663107 13.695454 6.055990 31 C 4.846494 4.735950 5.331370 12.482962 5.329604 32 H 2.100616 2.150657 6.333934 9.546156 1.081664 33 H 3.230938 2.150396 6.103615 12.181211 3.146720 34 H 3.242442 4.990803 1.872158 8.084276 4.356828 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859357 8.892602 3.348997 7.722078 8.169181 37 H 6.822569 9.040805 4.065994 5.637479 8.038253 38 H 7.993614 10.234019 5.828129 3.490046 9.040014 39 H 6.579112 8.604998 4.881074 3.490969 7.419559 40 H 5.108925 7.160925 2.511430 5.648299 6.178964 41 H 4.072645 4.328645 4.902458 10.587078 4.387734 42 H 6.988585 5.960184 8.262369 14.807794 6.902755 43 H 6.628583 5.918267 7.425753 14.614156 6.840128 44 H 3.262605 3.967649 4.052726 10.891574 4.125042 45 H 2.527134 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331638 4.226599 3.661970 4.345315 19 C 10.280023 8.883221 8.850714 8.889018 9.228093 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294828 6.323224 6.462142 6.129666 6.763791 22 C 9.165997 7.399233 7.522838 7.323898 7.872013 23 C 9.168627 7.597674 7.555122 7.514637 7.902951 24 C 8.297149 6.772468 6.532919 6.569593 6.831163 25 C 7.330956 5.582338 5.284276 5.209799 5.523560 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185278 4.691551 3.804255 4.784201 4.697724 29 C 4.494314 5.048777 4.347008 5.135726 5.138225 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526293 4.801458 5.821268 34 H 4.363946 2.663327 1.921355 2.472348 3.049195 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685925 5.840158 4.953271 5.697674 37 H 8.534424 6.468477 6.753687 6.299222 7.052523 38 H 9.997456 8.253910 8.482763 8.257869 8.857808 39 H 8.553764 7.242095 6.880418 7.045114 7.164645 40 H 6.797418 5.117048 4.578735 4.582205 4.736064 41 H 3.863145 3.802523 2.722930 3.875166 3.838191 42 H 5.318334 6.093921 5.431328 6.189490 6.109569 43 H 4.864529 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524010 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406492 7.713098 32 H 6.758210 7.926014 7.030309 8.799318 7.104439 33 H 5.676930 7.564188 7.156226 11.192511 8.008397 34 H 2.412848 4.131835 3.108616 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542160 9.826066 44 H 3.359462 5.080247 4.953294 9.799772 6.063465 45 H 2.558972 3.872415 3.486078 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518046 5.050298 47 H 2.702954 4.532693 4.421026 9.433052 5.596885 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649631 27 C 8.627090 9.520718 9.268772 8.057577 6.989297 28 C 10.013388 10.905027 10.627664 9.395688 8.354498 29 C 10.780254 11.773028 11.622379 10.444193 9.319614 30 C 10.267462 11.363591 11.376932 10.291422 9.073730 31 C 8.911882 10.034655 10.110803 9.076649 7.824023 32 H 7.864000 8.295888 8.019390 7.269302 6.781711 33 H 9.012496 9.970223 10.029821 9.139171 8.090587 34 H 5.029988 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568086 7.305827 6.341269 42 H 11.858825 12.839140 12.658992 11.460997 10.359970 43 H 11.003269 12.152277 12.248430 11.207979 9.956719 44 H 7.009045 8.164352 8.485001 7.726750 6.498027 45 H 5.334282 6.431835 6.740008 6.042421 4.861749 46 H 6.414793 7.393734 7.255768 6.089321 4.861993 47 H 6.811160 7.960482 8.092410 7.110142 5.798322 48 H 7.818127 8.910502 8.888989 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412855 6.188464 6.973887 7.048307 33 H 3.029077 3.507938 3.875429 3.858526 3.417128 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272390 9.073485 10.446862 11.099643 10.461893 38 H 9.975339 10.539760 11.925055 12.764332 12.310597 39 H 8.075393 8.097069 9.379263 10.520256 10.510312 40 H 5.840385 6.067560 7.410612 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960107 4.030723 45 H 3.453170 4.465141 5.683977 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207608 3.966964 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984715 4.935544 0.000000 35 H 2.822147 7.099984 4.714202 3.478505 0.000000 36 H 7.829289 8.731040 8.488439 5.171716 5.219331 37 H 9.082433 8.324438 9.186745 5.558879 6.815407 38 H 10.966876 9.044759 10.806490 6.942936 8.936761 39 H 9.374389 7.322408 9.420319 4.961575 8.060691 40 H 7.073831 6.434520 7.515124 2.703133 5.604241 41 H 3.371245 5.057997 4.092954 3.176184 4.531398 42 H 3.392061 7.731095 4.620589 6.934213 6.071461 43 H 2.137768 7.852804 3.940821 6.552823 4.572769 44 H 2.797188 5.163289 2.684555 3.641789 2.565134 45 H 4.096346 4.613386 3.793157 2.552760 3.055518 46 H 4.260152 7.309917 6.158292 2.615797 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079702 7.765100 5.621461 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732155 9.991805 7.243500 5.377661 42 H 11.087140 12.184167 13.834925 11.494832 9.443025 43 H 9.714822 11.114492 13.068576 11.478646 9.188315 44 H 5.966174 7.011658 8.965329 8.253348 6.074634 45 H 4.771189 5.428202 7.243903 6.627310 4.575075 46 H 5.814044 6.860935 8.424834 6.308788 3.967862 47 H 5.432712 7.011889 8.900536 7.515443 5.117083 48 H 6.732089 8.111673 9.907496 8.018161 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539717 7.164218 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400454 47 H 4.916992 6.925781 6.014493 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716630657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172571689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.77D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1646 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000233 -0.000003035 -0.000001875 2 9 -0.000000441 -0.000001609 -0.000000981 3 9 0.000002211 0.000002627 0.000001235 4 8 0.000000634 0.000000815 0.000000193 5 7 -0.000002124 0.000000962 0.000000726 6 7 -0.000002008 0.000001270 0.000001197 7 7 -0.000002879 0.000002135 0.000001683 8 7 0.000000303 -0.000000894 -0.000000629 9 7 0.000000072 0.000001969 0.000001176 10 6 -0.000002768 0.000002284 0.000002275 11 6 -0.000002479 0.000001053 0.000001260 12 6 -0.000001441 -0.000000475 -0.000000015 13 6 0.000000219 -0.000000062 -0.000000185 14 6 0.000000735 -0.000001305 -0.000000924 15 6 0.000002303 -0.000001034 -0.000001043 16 6 0.000000368 -0.000001722 -0.000001125 17 6 -0.000000418 -0.000002513 -0.000001638 18 6 0.000000104 -0.000001412 -0.000000846 19 6 0.000000244 0.000001337 0.000000975 20 6 0.000000027 -0.000000678 -0.000000380 21 6 -0.000000734 -0.000001017 -0.000000689 22 6 -0.000000572 -0.000000441 -0.000000142 23 6 -0.000000051 0.000000728 0.000000471 24 6 0.000000763 0.000001092 0.000000480 25 6 0.000000733 0.000000385 0.000000111 26 6 0.000000502 0.000000202 0.000000075 27 6 0.000001250 0.000001254 0.000000553 28 6 0.000001288 0.000001606 0.000000914 29 6 0.000001178 0.000000882 0.000000283 30 6 0.000000518 -0.000000228 -0.000000220 31 6 0.000000042 -0.000000493 -0.000000287 32 1 -0.000002963 0.000003078 0.000002476 33 1 -0.000002258 0.000000703 0.000000898 34 1 0.000000621 0.000000339 0.000000324 35 1 0.000000328 -0.000001977 -0.000001337 36 1 -0.000000651 -0.000003163 -0.000001854 37 1 -0.000001301 -0.000001877 -0.000000974 38 1 -0.000001230 -0.000000692 -0.000000212 39 1 0.000001376 0.000001909 0.000000989 40 1 0.000001314 0.000000713 0.000000198 41 1 0.000001447 0.000001849 0.000000917 42 1 0.000001357 0.000001156 0.000000509 43 1 0.000000138 -0.000000803 -0.000000539 44 1 -0.000001846 -0.000001016 -0.000000374 45 1 -0.000001708 -0.000000561 -0.000000051 46 1 0.000002713 -0.000000431 -0.000000773 47 1 0.000002715 -0.000001956 -0.000001738 48 1 0.000002601 -0.000000954 -0.000001089 ------------------------------------------------------------------- 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 0.000000204 RMS 0.000000045 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 3.82D-11 DEPred=-1.50D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.68711335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.529643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984133 6.706141 2 9 0 -2.014574 10.796674 2.824238 3 9 0 2.463414 9.476740 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083134 11.159729 5.095709 6 7 0 2.108407 10.875179 5.925189 7 7 0 2.701501 12.489249 4.454485 8 7 0 -0.529409 7.361505 6.476528 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051152 11.699303 5.502502 11 6 0 1.454733 12.114440 4.224617 12 6 0 -0.144501 10.404036 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376572 7.099659 3.447252 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296650 8.061838 18 6 0 -0.888155 7.035744 7.764558 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089839 6.417466 10.052387 22 6 0 0.857302 5.853093 10.892013 23 6 0 2.034604 5.316318 10.349437 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295236 5.915005 8.134223 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599938 0.128340 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024243 11.735314 5.973452 33 1 0 0.793851 12.501167 3.462048 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956603 4.125285 36 1 0 -2.739557 7.104311 8.979502 37 1 0 -0.985692 6.852006 10.484582 38 1 0 0.697517 5.832675 11.965098 39 1 0 3.163968 4.934997 8.549189 40 1 0 1.454677 5.937267 7.061542 41 1 0 1.972484 8.706367 2.480782 42 1 0 0.542981 10.955984 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974825 11.057148 4.873912 45 1 0 -0.276666 10.078842 6.177620 46 1 0 -0.498251 6.482899 3.650942 47 1 0 -2.273618 6.494574 3.601253 48 1 0 -1.346438 7.412662 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414145 3.858391 5.491484 2.827691 0.000000 6 N 5.917572 5.159557 6.045862 3.047681 1.349144 7 N 7.604050 5.269144 5.338175 4.416145 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619551 13.023934 8.918962 10.073615 10 C 7.198121 5.800811 5.913656 3.990304 2.080796 11 C 6.559098 3.966568 5.036755 3.752922 1.344753 12 C 4.052492 3.005827 5.794335 2.422952 1.442408 13 C 4.016689 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803041 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250364 17 C 1.714952 6.302185 9.520448 4.940416 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293013 19 C 8.184145 11.505255 12.134858 7.886120 9.076857 20 C 3.979980 7.583738 9.424504 4.683723 5.987628 21 C 4.700483 8.667653 10.763173 5.996311 6.959424 22 C 6.075093 9.888157 11.540052 6.874732 7.861840 23 C 6.759627 10.151787 11.112556 6.676678 7.915327 24 C 6.290318 9.249860 9.821590 5.529573 7.076193 25 C 4.973019 7.936087 8.907328 4.400388 6.065038 26 C 5.254781 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647217 3.572765 28 C 7.602479 4.082177 1.346351 4.033658 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046115 30 C 6.926491 2.346925 3.614112 4.796912 4.628835 31 C 5.593849 1.355670 4.073099 3.684499 3.622583 32 H 7.992787 6.875020 6.525119 4.707906 3.122795 33 H 6.729542 3.346543 4.852767 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236108 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792881 37 H 4.426913 8.677550 11.295241 6.500008 7.202532 38 H 6.776695 10.749514 12.580608 7.893524 8.701420 39 H 7.115673 9.692864 9.658485 5.725152 7.416446 40 H 4.911195 7.321495 7.915237 3.567412 5.592553 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887209 4.508559 2.599714 5.991348 6.008802 43 H 7.368380 2.559783 4.514116 5.766953 5.365661 44 H 4.108956 2.313025 6.127860 3.364893 2.072417 45 H 3.472617 3.844577 6.735667 2.717856 2.046437 46 H 4.221857 4.646647 5.538275 2.603946 5.144014 47 H 3.518549 4.379374 6.626895 3.933198 5.938422 48 H 4.646044 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080903 11.158405 7.616915 0.000000 10 C 1.321595 1.358164 5.708383 9.846275 0.000000 11 C 2.203407 1.322025 5.621238 11.238235 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268515 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327388 6.707125 16 C 4.710072 6.397477 1.304278 8.879968 5.967635 17 C 5.995484 8.000925 2.305009 7.760191 7.315953 18 C 5.206142 7.320036 1.376169 6.856137 6.510286 19 C 8.151390 10.288444 6.471241 1.163345 9.003687 20 C 5.573496 7.803283 2.454856 5.389480 6.795811 21 C 6.460438 8.717491 3.724406 4.831534 7.646247 22 C 7.173280 9.427693 4.867728 3.509034 8.248514 23 C 7.104953 9.308392 5.075074 2.592286 8.078902 24 C 6.306503 8.455399 4.238823 3.509326 7.274759 25 C 5.490392 7.664120 2.858259 4.832229 6.592974 26 C 3.957616 4.230526 4.394417 11.253336 4.541637 27 C 4.286473 4.257660 5.157167 11.402654 4.592796 28 C 5.350709 4.781394 6.512092 12.711645 5.402999 29 C 6.051366 5.254562 7.186048 13.809896 6.095215 30 C 5.823455 5.228182 6.663108 13.695451 6.055956 31 C 4.846474 4.735928 5.331370 12.482960 5.329580 32 H 2.100616 2.150656 6.333959 9.546209 1.081664 33 H 3.230938 2.150396 6.103625 12.181234 3.146720 34 H 3.242448 4.990825 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859375 8.892606 3.348997 7.722076 8.169198 37 H 6.822567 9.040794 4.065990 5.637480 8.038253 38 H 7.993619 10.234023 5.828127 3.490047 9.040026 39 H 6.579159 8.605068 4.881075 3.490968 7.419627 40 H 5.108976 7.160990 2.511432 5.648299 6.179029 41 H 4.072611 4.328644 4.902460 10.587072 4.387707 42 H 6.988547 5.960148 8.262370 14.807789 6.902710 43 H 6.628559 5.918233 7.425753 14.614154 6.840095 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527142 4.201040 2.745386 9.134485 3.762453 46 H 5.590974 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684863 48 H 6.029051 6.810067 4.157567 11.271058 6.880220 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732611 4.781331 3.914692 4.691865 18 C 6.619174 4.331636 4.226597 3.661970 4.345315 19 C 10.280048 8.883221 8.850712 8.889016 9.228089 20 C 7.320536 5.299245 5.225585 4.916118 5.463735 21 C 8.294826 6.323211 6.462133 6.129663 6.763792 22 C 9.166000 7.399222 7.522830 7.323896 7.872012 23 C 9.168650 7.597674 7.555120 7.514636 7.902948 24 C 8.297189 6.772479 6.532923 6.569593 6.831157 25 C 7.330993 5.582350 5.284282 5.209800 5.523555 26 C 3.187111 2.502819 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185275 4.691547 3.804255 4.784205 4.697730 29 C 4.494301 5.048774 4.347008 5.135729 5.138230 30 C 4.200962 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801460 5.821276 34 H 4.363967 2.663329 1.921356 2.472349 3.049194 35 H 4.863309 2.745128 2.170150 1.093048 2.158217 36 H 8.080990 5.685919 5.840156 4.953272 5.697678 37 H 8.534404 6.468454 6.753673 6.299217 7.052526 38 H 9.997449 8.253894 8.482752 8.257865 8.857809 39 H 8.553818 7.242113 6.880428 7.045115 7.164637 40 H 6.797471 5.117071 4.578749 4.582207 4.736055 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318320 6.093917 5.431328 6.189493 6.109575 43 H 4.864507 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495016 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758225 7.926038 7.030339 8.799371 7.104477 33 H 5.676929 7.564177 7.156227 11.192532 8.008405 34 H 2.412851 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889233 7.110347 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359455 5.080234 4.953285 9.799769 6.063458 45 H 2.558978 3.872413 3.486078 8.044666 4.415513 46 H 2.756285 4.797814 4.168873 8.518041 5.050297 47 H 2.702955 4.532699 4.421028 9.433049 5.596885 48 H 3.435156 5.726858 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949289 7.849511 6.649636 27 C 8.627081 9.520709 9.268769 8.057581 6.989303 28 C 10.013379 10.905017 10.627660 9.395692 8.354503 29 C 10.780246 11.773020 11.622377 10.444197 9.319619 30 C 10.267454 11.363583 11.376930 10.291426 9.073735 31 C 8.911874 10.034648 10.110801 9.076653 7.824028 32 H 7.864026 8.295920 8.019440 7.269366 6.781770 33 H 9.012486 9.970220 10.029838 9.139206 8.090620 34 H 5.029980 5.920665 5.768061 4.661268 3.470926 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568082 7.305831 6.341274 42 H 11.858816 12.839131 12.658989 11.461000 10.359975 43 H 11.003262 12.152270 12.248428 11.207982 9.956724 44 H 7.009027 8.164338 8.484997 7.726756 6.498033 45 H 5.334267 6.431823 6.740005 6.042429 4.861760 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811165 7.960486 8.092408 7.110134 5.798313 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507769 5.412816 6.188412 6.973836 7.048267 33 H 3.029093 3.507966 3.875453 3.858537 3.417125 34 H 3.192600 3.612335 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272375 9.073471 10.446847 11.099629 10.461879 38 H 9.975328 10.539747 11.925042 12.764319 12.310586 39 H 8.075402 8.097079 9.379272 10.520265 10.510321 40 H 5.840397 6.067574 7.410625 8.422304 8.265249 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491313 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665101 3.207614 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364392 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984728 4.935568 0.000000 35 H 2.822148 7.099983 4.714192 3.478507 0.000000 36 H 7.829287 8.731066 8.488423 5.171715 5.219331 37 H 9.082419 8.324448 9.186717 5.558867 6.815402 38 H 10.966865 9.044781 10.806476 6.942927 8.936758 39 H 9.374398 7.322486 9.420371 4.961583 8.060693 40 H 7.073842 6.434591 7.515173 2.703149 5.604244 41 H 3.371245 5.057961 4.092989 3.176182 4.531401 42 H 3.392061 7.731038 4.620598 6.934213 6.071464 43 H 2.137768 7.852765 3.940808 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565128 45 H 4.096348 4.613394 3.793151 2.552761 3.055525 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079701 7.765087 5.621469 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991791 7.243509 5.377676 42 H 11.087140 12.184153 13.834912 11.494841 9.443036 43 H 9.714821 11.114479 13.068565 11.478655 9.188325 44 H 5.966160 7.011630 8.965309 8.253362 6.074651 45 H 4.771186 5.428177 7.243885 6.627325 4.575097 46 H 5.814048 6.860939 8.424835 6.308778 3.967850 47 H 5.432719 7.011899 8.900542 7.515430 5.117067 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455239 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717968248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173908912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1327 706. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000185 -0.000003013 -0.000001890 2 9 -0.000000539 -0.000001566 -0.000000869 3 9 0.000002039 0.000002647 0.000001347 4 8 0.000000629 0.000000705 0.000000481 5 7 -0.000002026 0.000000524 0.000000768 6 7 -0.000002318 0.000001564 0.000001509 7 7 -0.000002878 0.000002156 0.000001962 8 7 0.000000557 -0.000000882 -0.000000662 9 7 0.000000194 0.000001922 0.000001292 10 6 -0.000002708 0.000002261 0.000001783 11 6 -0.000002197 0.000001274 0.000001111 12 6 -0.000001440 -0.000000315 0.000000061 13 6 0.000000083 -0.000000241 -0.000000074 14 6 0.000000772 -0.000001285 -0.000000989 15 6 0.000002294 -0.000001209 -0.000001217 16 6 0.000000330 -0.000001537 -0.000001103 17 6 -0.000000348 -0.000002573 -0.000001512 18 6 -0.000000076 -0.000001380 -0.000000912 19 6 -0.000000208 0.000001544 0.000000601 20 6 0.000000022 -0.000000686 -0.000000488 21 6 -0.000000659 -0.000001122 -0.000000397 22 6 -0.000000610 -0.000000434 -0.000000169 23 6 0.000000229 0.000000621 0.000000461 24 6 0.000000810 0.000001076 0.000000741 25 6 0.000000851 0.000000385 0.000000124 26 6 0.000000490 0.000000180 0.000000003 27 6 0.000001148 0.000001269 0.000000599 28 6 0.000001594 0.000001585 0.000000619 29 6 0.000001083 0.000000863 0.000000407 30 6 0.000000425 -0.000000194 -0.000000224 31 6 0.000000223 -0.000000543 -0.000000429 32 1 -0.000003032 0.000003037 0.000002500 33 1 -0.000002306 0.000000674 0.000000846 34 1 0.000000499 0.000000531 0.000000104 35 1 0.000000375 -0.000001979 -0.000001321 36 1 -0.000000729 -0.000003145 -0.000001902 37 1 -0.000001319 -0.000001910 -0.000000977 38 1 -0.000001261 -0.000000701 -0.000000256 39 1 0.000001349 0.000001958 0.000000959 40 1 0.000001334 0.000000712 0.000000195 41 1 0.000001463 0.000001846 0.000000915 42 1 0.000001376 0.000001154 0.000000479 43 1 0.000000174 -0.000000806 -0.000000539 44 1 -0.000001831 -0.000001011 -0.000000283 45 1 -0.000001707 -0.000000677 -0.000000105 46 1 0.000002709 -0.000000426 -0.000000760 47 1 0.000002732 -0.000001903 -0.000001713 48 1 0.000002594 -0.000000951 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000046 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= -1.46D-11 DEPred=-8.53D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.71257287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-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 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00002 -0.00002 -1.55482 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.324746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014574 10.796685 2.824240 3 9 0 2.463393 9.476721 0.053989 4 8 0 1.049183 8.394205 4.507036 5 7 0 1.083143 11.159724 5.095715 6 7 0 2.108396 10.875179 5.925221 7 7 0 2.701534 12.489219 4.454501 8 7 0 -0.529407 7.361514 6.476529 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051157 11.699287 5.502537 11 6 0 1.454767 12.114418 4.224614 12 6 0 -0.144500 10.404042 5.144506 13 6 0 -0.084156 9.167640 4.204675 14 6 0 -1.387674 8.321927 4.372471 15 6 0 -1.376578 7.099664 3.447252 16 6 0 -1.519660 7.874148 5.799959 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089852 6.417441 10.052384 22 6 0 0.857290 5.853071 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251971 5.351364 8.964670 25 6 0 1.295253 5.915040 8.134226 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323683 2.033164 28 6 0 1.350278 9.800748 0.738563 29 6 0 0.393803 10.599929 0.128331 30 6 0 -0.749701 10.926430 0.851598 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024239 11.735296 5.973506 33 1 0 0.793904 12.501137 3.462026 34 1 0 0.850296 7.942222 5.352174 35 1 0 -2.242560 8.956610 4.125286 36 1 0 -2.739561 7.104300 8.979496 37 1 0 -0.985718 6.851956 10.484577 38 1 0 0.697494 5.832629 11.965092 39 1 0 3.163999 4.935061 8.549195 40 1 0 1.454707 5.937323 7.061547 41 1 0 1.972473 8.706359 2.480771 42 1 0 0.542963 10.955972 -0.885307 43 1 0 -1.530239 11.547966 0.425598 44 1 0 -0.974817 11.057160 4.873905 45 1 0 -0.276673 10.078848 6.177615 46 1 0 -0.498257 6.482904 3.650940 47 1 0 -2.273624 6.494581 3.601256 48 1 0 -1.346447 7.412668 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414150 3.858399 5.491501 2.827682 0.000000 6 N 5.917562 5.159566 6.045913 3.047689 1.349144 7 N 7.604055 5.269165 5.338198 4.416125 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351248 9 N 9.344871 12.619551 13.023940 8.918964 10.073598 10 C 7.198115 5.800828 5.913708 3.990299 2.080796 11 C 6.559111 3.966586 5.036753 3.752898 1.344753 12 C 4.052500 3.005824 5.794341 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803044 5.648895 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250359 17 C 1.714951 6.302190 9.520447 4.940417 5.874493 18 C 2.541750 6.310326 8.754660 4.026181 5.293007 19 C 8.184145 11.505256 12.134863 7.886122 9.076840 20 C 3.979980 7.583740 9.424506 4.683724 5.987618 21 C 4.700482 8.667664 10.763185 5.996322 6.959435 22 C 6.075093 9.888166 11.540065 6.874742 7.861845 23 C 6.759628 10.151788 11.112560 6.676680 7.915312 24 C 6.290320 9.249854 9.821583 5.529564 7.076158 25 C 4.973021 7.936080 8.907320 4.400377 6.065002 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572777 28 C 7.602477 4.082177 1.346350 4.033659 4.571974 29 C 7.848388 3.620348 2.355913 4.946493 5.046133 30 C 6.926492 2.346925 3.614112 4.796913 4.628852 31 C 5.593852 1.355670 4.073099 3.684500 3.622595 32 H 7.992774 6.875037 6.525188 4.707906 3.122795 33 H 6.729565 3.346562 4.852731 4.245480 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236094 35 H 2.858916 2.265077 6.244355 3.361191 4.105574 36 H 2.451071 7.214325 10.600178 6.001778 6.792884 37 H 4.426912 8.677568 11.295261 6.500027 7.202561 38 H 6.776694 10.749527 12.580627 7.893539 8.701437 39 H 7.115675 9.692851 9.658470 5.725136 7.416395 40 H 4.911198 7.321480 7.915216 3.567386 5.592497 41 H 6.561698 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008821 43 H 7.368382 2.559783 4.514116 5.766954 5.365677 44 H 4.108975 2.313022 6.127860 3.364892 2.072418 45 H 3.472620 3.844570 6.735675 2.717858 2.046436 46 H 4.221851 4.646650 5.538264 2.603948 5.144010 47 H 3.518539 4.379378 6.626884 3.933199 5.938421 48 H 4.646038 3.475291 4.927536 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428068 6.389126 0.000000 9 N 9.080876 11.158360 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846230 0.000000 11 C 2.203408 1.322025 5.621224 11.238206 2.086595 12 C 2.430437 3.594993 3.343563 9.958883 3.466709 13 C 3.268524 4.342277 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704374 6.833216 3.156387 10.327392 6.707128 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995467 8.000921 2.305009 7.760191 7.315937 18 C 5.206122 7.320020 1.376169 6.856137 6.510262 19 C 8.151362 10.288401 6.471241 1.163345 9.003643 20 C 5.573472 7.803257 2.454857 5.389480 6.795779 21 C 6.460433 8.717489 3.724409 4.831533 7.646237 22 C 7.173272 9.427683 4.867731 3.509034 8.248497 23 C 7.104926 9.308353 5.075075 2.592286 8.078860 24 C 6.306456 8.455335 4.238822 3.509326 7.274695 25 C 5.490344 7.664061 2.858257 4.832229 6.592912 26 C 3.957642 4.230537 4.394417 11.253339 4.541660 27 C 4.286512 4.257672 5.157166 11.402659 4.592831 28 C 5.350754 4.781419 6.512091 12.711651 5.403045 29 C 6.051406 5.254596 7.186046 13.809900 6.095261 30 C 5.823486 5.228216 6.663107 13.695454 6.055994 31 C 4.846497 4.735951 5.331370 12.482963 5.329606 32 H 2.100616 2.150657 6.333932 9.546151 1.081664 33 H 3.230938 2.150396 6.103614 12.181209 3.146719 34 H 3.242443 4.990800 1.872158 8.084276 4.356826 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859359 8.892606 3.348997 7.722078 8.169183 37 H 6.822580 9.040817 4.065996 5.637479 8.038264 38 H 7.993622 10.234028 5.828130 3.490046 9.040023 39 H 6.579099 8.604981 4.881073 3.490969 7.419543 40 H 5.108910 7.160908 2.511428 5.648299 6.178947 41 H 4.072651 4.328645 4.902458 10.587078 4.387738 42 H 6.988591 5.960187 8.262368 14.807794 6.902761 43 H 6.628587 5.918270 7.425753 14.614157 6.840132 44 H 3.262604 3.967650 4.052727 10.891575 4.125042 45 H 2.527133 4.201039 2.745383 9.134489 3.762447 46 H 5.590981 6.852751 2.959203 9.580337 6.575516 47 H 6.617594 7.836830 3.472903 10.541610 7.684863 48 H 6.029065 6.810070 4.157570 11.271064 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162610 4.732620 4.781334 3.914692 4.691861 18 C 6.619167 4.331640 4.226599 3.661971 4.345315 19 C 10.280021 8.883221 8.850714 8.889018 9.228093 20 C 7.320522 5.299248 5.225588 4.916120 5.463736 21 C 8.294835 6.323231 6.462146 6.129667 6.763790 22 C 9.166003 7.399238 7.522841 7.323899 7.872012 23 C 9.168626 7.597676 7.555123 7.514638 7.902952 24 C 8.297141 6.772465 6.532916 6.569593 6.831165 25 C 7.330947 5.582334 5.284273 5.209799 5.523562 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557221 3.558732 2.529371 3.631770 3.688145 28 C 4.185277 4.691552 3.804255 4.784201 4.697722 29 C 4.494314 5.048777 4.347008 5.135726 5.138224 30 C 4.200980 4.366717 3.844401 4.425719 4.666319 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157570 6.595696 7.552474 33 H 1.080664 2.847656 3.526290 4.801457 5.821265 34 H 4.363943 2.663326 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.081000 5.685929 5.840159 4.953271 5.697672 37 H 8.534436 6.468487 6.753693 6.299224 7.052522 38 H 9.997466 8.253918 8.482767 8.257870 8.857807 39 H 8.553750 7.242088 6.880414 7.045113 7.164647 40 H 6.797402 5.117039 4.578729 4.582204 4.736067 41 H 3.863143 3.802524 2.722930 3.875165 3.838189 42 H 5.318335 6.093921 5.431328 6.189489 6.109568 43 H 4.864531 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193499 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753115 4.188103 46 H 5.988101 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507581 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574572 11.406492 7.713098 32 H 6.758210 7.926014 7.030308 8.799314 7.104436 33 H 5.676930 7.564193 7.156227 11.192509 8.008397 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766928 4.026868 2.681372 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765635 8.639023 13.542160 9.826067 44 H 3.359464 5.080251 4.953297 9.799774 6.063467 45 H 2.558973 3.872419 3.486081 8.044670 4.415517 46 H 2.756285 4.797809 4.168873 8.518046 5.050299 47 H 2.702954 4.532690 4.421025 9.433052 5.596885 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949291 7.849505 6.649628 27 C 8.627093 9.520720 9.268772 8.057574 6.989294 28 C 10.013391 10.905030 10.627664 9.395685 8.354495 29 C 10.780258 11.773031 11.622380 10.444190 9.319611 30 C 10.267465 11.363594 11.376932 10.291420 9.073728 31 C 8.911886 10.034658 10.110803 9.076646 7.824020 32 H 7.864005 8.295892 8.019387 7.269290 6.781700 33 H 9.012503 9.970229 10.029820 9.139163 8.090580 34 H 5.029991 5.920674 5.768064 4.661262 3.470917 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278853 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174451 8.951750 8.568086 7.305824 6.341265 42 H 11.858828 12.839143 12.658992 11.460994 10.359967 43 H 11.003273 12.152280 12.248431 11.207976 9.956717 44 H 7.009052 8.164358 8.485002 7.726747 6.498024 45 H 5.334289 6.431841 6.740009 6.042418 4.861746 46 H 6.414793 7.393733 7.255769 6.089324 4.861996 47 H 6.811157 7.960480 8.092410 7.110145 5.798325 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507797 5.412861 6.188471 6.973894 7.048312 33 H 3.029073 3.507932 3.875423 3.858522 3.417126 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272396 9.073491 10.446867 11.099649 10.461899 38 H 9.975344 10.539764 11.925060 12.764337 12.310602 39 H 8.075388 8.097064 9.379257 10.520251 10.510307 40 H 5.840379 6.067553 7.410606 8.422285 8.265232 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960107 4.030722 45 H 3.453170 4.465142 5.683977 6.108593 5.413743 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364422 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984715 4.935540 0.000000 35 H 2.822147 7.099985 4.714202 3.478505 0.000000 36 H 7.829290 8.731041 8.488445 5.171717 5.219331 37 H 9.082439 8.324448 9.186758 5.558884 6.815409 38 H 10.966880 9.044767 10.806499 6.942940 8.936763 39 H 9.374384 7.322390 9.420306 4.961571 8.060689 40 H 7.073826 6.434502 7.515109 2.703125 5.604240 41 H 3.371245 5.058004 4.092948 3.176184 4.531397 42 H 3.392061 7.731103 4.620586 6.934213 6.071460 43 H 2.137768 7.852809 3.940821 6.552823 4.572770 44 H 2.797187 5.163289 2.684557 3.641789 2.565134 45 H 4.096346 4.613385 3.793158 2.552760 3.055517 46 H 4.260151 7.309919 6.158287 2.615799 3.063792 47 H 4.433394 8.529697 6.745949 3.862674 2.517371 48 H 3.079701 7.765102 5.621457 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732160 9.991809 7.243494 5.377653 42 H 11.087140 12.184173 13.834930 11.494826 9.443018 43 H 9.714824 11.114499 13.068580 11.478642 9.188310 44 H 5.966179 7.011669 8.965338 8.253343 6.074627 45 H 4.771193 5.428213 7.243912 6.627304 4.575067 46 H 5.814043 6.860934 8.424833 6.308791 3.967867 47 H 5.432708 7.011885 8.900532 7.515447 5.117089 48 H 6.732087 8.111672 9.907496 8.018163 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523855 6.455231 6.092838 4.758842 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844833 48 H 3.563051 5.188490 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715785617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171726707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.33D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3619 723. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000003042 -0.000001870 2 9 -0.000000448 -0.000001615 -0.000000976 3 9 0.000002204 0.000002632 0.000001238 4 8 0.000000621 0.000000823 0.000000194 5 7 -0.000002185 0.000000889 0.000000775 6 7 -0.000002035 0.000001280 0.000001153 7 7 -0.000002789 0.000002121 0.000001788 8 7 0.000000338 -0.000000907 -0.000000628 9 7 0.000000058 0.000001979 0.000001164 10 6 -0.000002739 0.000002351 0.000002193 11 6 -0.000002479 0.000001043 0.000001262 12 6 -0.000001436 -0.000000465 -0.000000009 13 6 0.000000255 -0.000000051 -0.000000172 14 6 0.000000730 -0.000001321 -0.000000924 15 6 0.000002304 -0.000001040 -0.000001043 16 6 0.000000331 -0.000001702 -0.000001127 17 6 -0.000000429 -0.000002508 -0.000001652 18 6 0.000000092 -0.000001413 -0.000000838 19 6 0.000000347 0.000001276 0.000001065 20 6 0.000000031 -0.000000681 -0.000000356 21 6 -0.000000760 -0.000001001 -0.000000725 22 6 -0.000000641 -0.000000407 -0.000000121 23 6 -0.000000071 0.000000739 0.000000457 24 6 0.000000769 0.000001097 0.000000396 25 6 0.000000717 0.000000394 0.000000091 26 6 0.000000491 0.000000208 0.000000063 27 6 0.000001245 0.000001259 0.000000551 28 6 0.000001313 0.000001596 0.000000917 29 6 0.000001163 0.000000887 0.000000289 30 6 0.000000522 -0.000000230 -0.000000225 31 6 0.000000061 -0.000000499 -0.000000282 32 1 -0.000002977 0.000003069 0.000002472 33 1 -0.000002293 0.000000714 0.000000871 34 1 0.000000619 0.000000338 0.000000325 35 1 0.000000324 -0.000001973 -0.000001339 36 1 -0.000000641 -0.000003163 -0.000001855 37 1 -0.000001286 -0.000001877 -0.000000977 38 1 -0.000001225 -0.000000690 -0.000000188 39 1 0.000001390 0.000001897 0.000000989 40 1 0.000001311 0.000000708 0.000000209 41 1 0.000001443 0.000001851 0.000000919 42 1 0.000001359 0.000001158 0.000000504 43 1 0.000000137 -0.000000803 -0.000000539 44 1 -0.000001842 -0.000001021 -0.000000377 45 1 -0.000001707 -0.000000557 -0.000000061 46 1 0.000002710 -0.000000431 -0.000000774 47 1 0.000002717 -0.000001956 -0.000001739 48 1 0.000002601 -0.000000954 -0.000001089 ------------------------------------------------------------------- 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 0.000000243 RMS 0.000000047 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= 4.91D-11 DEPred=-1.32D-11 R=-3.71D+00 Trust test=-3.71D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.64776548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.294839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463414 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159729 5.095709 6 7 0 2.108408 10.875179 5.925188 7 7 0 2.701501 12.489249 4.454483 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264638 11.912756 10 6 0 3.051153 11.699303 5.502500 11 6 0 1.454733 12.114441 4.224616 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089840 6.417463 10.052387 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134223 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735314 5.973449 33 1 0 0.793851 12.501167 3.462047 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242559 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852003 10.484582 38 1 0 0.697516 5.832671 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542981 10.955984 -0.885295 43 1 0 -1.530230 11.547964 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184145 11.505255 12.134858 7.886119 9.076857 20 C 3.979980 7.583738 9.424504 4.683723 5.987629 21 C 4.700483 8.667654 10.763173 5.996311 6.959427 22 C 6.075093 9.888158 11.540053 6.874732 7.861842 23 C 6.759627 10.151787 11.112555 6.676678 7.915328 24 C 6.290319 9.249860 9.821589 5.529572 7.076193 25 C 4.973019 7.936086 8.907327 4.400387 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622583 32 H 7.992789 6.875019 6.525116 4.707906 3.122795 33 H 6.729543 3.346542 4.852767 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236108 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792883 37 H 4.426913 8.677551 11.295242 6.500009 7.202535 38 H 6.776695 10.749515 12.580609 7.893525 8.701423 39 H 7.115673 9.692863 9.658484 5.725150 7.416444 40 H 4.911195 7.321493 7.915235 3.567410 5.592551 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008801 43 H 7.368381 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472619 3.844577 6.735667 2.717857 2.046437 46 H 4.221857 4.646647 5.538275 2.603946 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080904 11.158406 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846276 0.000000 11 C 2.203407 1.322025 5.621239 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958882 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995486 8.000927 2.305009 7.760191 7.315955 18 C 5.206144 7.320037 1.376169 6.856137 6.510287 19 C 8.151390 10.288445 6.471240 1.163345 9.003688 20 C 5.573497 7.803284 2.454856 5.389480 6.795812 21 C 6.460441 8.717494 3.724406 4.831534 7.646250 22 C 7.173283 9.427696 4.867728 3.509034 8.248517 23 C 7.104954 9.308393 5.075074 2.592286 8.078903 24 C 6.306502 8.455399 4.238822 3.509326 7.274759 25 C 5.490391 7.664120 2.858258 4.832229 6.592973 26 C 3.957616 4.230525 4.394417 11.253336 4.541636 27 C 4.286472 4.257659 5.157167 11.402654 4.592794 28 C 5.350707 4.781393 6.512092 12.711645 5.402997 29 C 6.051365 5.254560 7.186048 13.809896 6.095213 30 C 5.823454 5.228181 6.663108 13.695450 6.055954 31 C 4.846473 4.735927 5.331370 12.482960 5.329579 32 H 2.100616 2.150656 6.333960 9.546211 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084272 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859378 8.892609 3.348997 7.722076 8.169200 37 H 6.822572 9.040799 4.065991 5.637480 8.038258 38 H 7.993623 10.234027 5.828127 3.490047 9.040030 39 H 6.579157 8.605066 4.881075 3.490968 7.419625 40 H 5.108973 7.160988 2.511432 5.648299 6.179026 41 H 4.072609 4.328643 4.902459 10.587072 4.387706 42 H 6.988546 5.960146 8.262370 14.807788 6.902708 43 H 6.628558 5.918231 7.425753 14.614154 6.840093 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684863 48 H 6.029051 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732612 4.781331 3.914692 4.691865 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280048 8.883221 8.850712 8.889016 9.228089 20 C 7.320537 5.299246 5.225585 4.916118 5.463735 21 C 8.294828 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522830 7.323896 7.872012 23 C 9.168651 7.597674 7.555120 7.514636 7.902948 24 C 8.297188 6.772478 6.532922 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558728 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595696 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821275 34 H 4.363968 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534407 6.468456 6.753674 6.299218 7.052526 38 H 9.997452 8.253896 8.482753 8.257866 8.857809 39 H 8.553816 7.242111 6.880426 7.045115 7.164637 40 H 6.797469 5.117068 4.578747 4.582207 4.736055 41 H 3.863158 3.802518 2.722929 3.875169 3.838197 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864506 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513986 6.830117 6.574570 11.406490 7.713096 32 H 6.758226 7.926041 7.030341 8.799372 7.104479 33 H 5.676929 7.564178 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647089 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639022 13.542157 9.826065 44 H 3.359455 5.080235 4.953286 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268768 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773020 11.622376 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864030 8.295924 8.019442 7.269366 6.781770 33 H 9.012488 9.970222 10.029839 9.139206 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861987 47 H 6.811165 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910501 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188410 6.973834 7.048266 33 H 3.029093 3.507966 3.875453 3.858536 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030724 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428310 4.984729 4.935568 0.000000 35 H 2.822148 7.099982 4.714191 3.478508 0.000000 36 H 7.829288 8.731069 8.488425 5.171715 5.219332 37 H 9.082421 8.324454 9.186720 5.558868 6.815402 38 H 10.966866 9.044787 10.806479 6.942927 8.936758 39 H 9.374396 7.322484 9.420369 4.961582 8.060692 40 H 7.073840 6.434588 7.515171 2.703147 5.604243 41 H 3.371245 5.057959 4.092990 3.176182 4.531401 42 H 3.392061 7.731036 4.620597 6.934213 6.071464 43 H 2.137768 7.852763 3.940806 6.552824 4.572770 44 H 2.797189 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552762 3.055525 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433395 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765086 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243508 5.377674 42 H 11.087141 12.184155 13.834913 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966162 7.011632 8.965310 8.253361 6.074649 45 H 4.771187 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424835 6.308778 3.967851 47 H 5.432718 7.011898 8.900542 7.515431 5.117068 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956713 4.509639 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717960188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173900828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.89D-15 for 721. 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 3.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1314. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000255 -0.000002979 -0.000001932 2 9 -0.000000535 -0.000001563 -0.000000879 3 9 0.000002044 0.000002647 0.000001340 4 8 0.000000583 0.000000695 0.000000533 5 7 -0.000001811 0.000000386 0.000000964 6 7 -0.000002571 0.000001684 0.000001326 7 7 -0.000002677 0.000002289 0.000001966 8 7 0.000000425 -0.000000839 -0.000000661 9 7 0.000000130 0.000001963 0.000001236 10 6 -0.000002730 0.000002160 0.000001815 11 6 -0.000002428 0.000001152 0.000001125 12 6 -0.000001356 -0.000000204 0.000000089 13 6 0.000000043 -0.000000232 -0.000000106 14 6 0.000000758 -0.000001278 -0.000000983 15 6 0.000002300 -0.000001227 -0.000001239 16 6 0.000000525 -0.000001597 -0.000001017 17 6 -0.000000331 -0.000002600 -0.000001433 18 6 0.000000034 -0.000001359 -0.000001088 19 6 0.000000069 0.000001373 0.000000852 20 6 0.000000016 -0.000000696 -0.000000496 21 6 -0.000000668 -0.000001118 -0.000000420 22 6 -0.000000780 -0.000000354 -0.000000100 23 6 0.000000147 0.000000676 0.000000337 24 6 0.000000817 0.000001092 0.000000572 25 6 0.000000802 0.000000415 0.000000120 26 6 0.000000502 0.000000171 -0.000000021 27 6 0.000001056 0.000001282 0.000000677 28 6 0.000001665 0.000001552 0.000000603 29 6 0.000001056 0.000000888 0.000000388 30 6 0.000000362 -0.000000181 -0.000000180 31 6 0.000000299 -0.000000599 -0.000000411 32 1 -0.000003003 0.000003048 0.000002506 33 1 -0.000002314 0.000000707 0.000000806 34 1 0.000000503 0.000000559 0.000000056 35 1 0.000000388 -0.000001994 -0.000001319 36 1 -0.000000766 -0.000003149 -0.000001878 37 1 -0.000001312 -0.000001918 -0.000000968 38 1 -0.000001243 -0.000000714 -0.000000222 39 1 0.000001378 0.000001942 0.000000972 40 1 0.000001340 0.000000704 0.000000226 41 1 0.000001470 0.000001849 0.000000902 42 1 0.000001384 0.000001158 0.000000458 43 1 0.000000179 -0.000000803 -0.000000550 44 1 -0.000001811 -0.000001030 -0.000000259 45 1 -0.000001708 -0.000000676 -0.000000157 46 1 0.000002696 -0.000000421 -0.000000763 47 1 0.000002734 -0.000001901 -0.000001714 48 1 0.000002592 -0.000000958 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000050 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= -1.46D-11 DEPred=-1.29D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.48045165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.695549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984125 6.706137 2 9 0 -2.014575 10.796686 2.824240 3 9 0 2.463389 9.476719 0.053987 4 8 0 1.049182 8.394206 4.507034 5 7 0 1.083145 11.159721 5.095717 6 7 0 2.108394 10.875175 5.925227 7 7 0 2.701542 12.489210 4.454507 8 7 0 -0.529407 7.361515 6.476528 9 7 0 3.815049 4.264659 11.912759 10 6 0 3.051159 11.699279 5.502546 11 6 0 1.454775 12.114412 4.224616 12 6 0 -0.144500 10.404043 5.144505 13 6 0 -0.084157 9.167640 4.204674 14 6 0 -1.387675 8.321928 4.372470 15 6 0 -1.376580 7.099665 3.447251 16 6 0 -1.519661 7.874148 5.799958 17 6 0 -2.201431 7.296642 8.061833 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016173 4.736833 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089854 6.417438 10.052383 22 6 0 0.857289 5.853070 10.892009 23 6 0 2.034611 5.316332 10.349437 24 6 0 2.251975 5.351372 8.964670 25 6 0 1.295257 5.915046 8.134226 26 6 0 0.062668 9.644586 2.768707 27 6 0 1.203440 9.323682 2.033162 28 6 0 1.350275 9.800747 0.738561 29 6 0 0.393800 10.599929 0.128330 30 6 0 -0.749703 10.926431 0.851597 31 6 0 -0.894283 10.448272 2.144981 32 1 0 4.024239 11.735287 5.973518 33 1 0 0.793916 12.501132 3.462025 34 1 0 0.850295 7.942222 5.352173 35 1 0 -2.242562 8.956611 4.125287 36 1 0 -2.739562 7.104296 8.979494 37 1 0 -0.985722 6.851949 10.484575 38 1 0 0.697491 5.832625 11.965091 39 1 0 3.164005 4.935073 8.549196 40 1 0 1.454712 5.937332 7.061547 41 1 0 1.972470 8.706358 2.480769 42 1 0 0.542959 10.955971 -0.885309 43 1 0 -1.530241 11.547967 0.425597 44 1 0 -0.974816 11.057163 4.873904 45 1 0 -0.276676 10.078848 6.177614 46 1 0 -0.498259 6.482905 3.650938 47 1 0 -2.273627 6.494583 3.601255 48 1 0 -1.346450 7.412669 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414151 3.858402 5.491504 2.827680 0.000000 6 N 5.917559 5.159569 6.045921 3.047689 1.349144 7 N 7.604057 5.269171 5.338202 4.416120 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351244 9 N 9.344872 12.619550 13.023941 8.918964 10.073591 10 C 7.198113 5.800832 5.913717 3.990297 2.080796 11 C 6.559114 3.966591 5.036753 3.752893 1.344753 12 C 4.052503 3.005824 5.794342 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985708 5.900300 2.441639 3.831593 15 C 3.744788 3.803044 5.648893 2.946743 5.025110 16 C 1.735309 4.200127 7.172803 2.922510 4.250357 17 C 1.714952 6.302191 9.520446 4.940418 5.874493 18 C 2.541750 6.310326 8.754660 4.026180 5.293004 19 C 8.184145 11.505255 12.134864 7.886122 9.076833 20 C 3.979980 7.583740 9.424506 4.683724 5.987613 21 C 4.700482 8.667665 10.763186 5.996324 6.959433 22 C 6.075092 9.888167 11.540066 6.874743 7.861842 23 C 6.759628 10.151787 11.112560 6.676680 7.915305 24 C 6.290321 9.249852 9.821582 5.529563 7.076148 25 C 4.973021 7.936078 8.907318 4.400375 6.064992 26 C 5.254784 2.375997 3.627857 2.357635 2.958375 27 C 6.423553 3.626454 2.351176 2.647218 3.572779 28 C 7.602477 4.082177 1.346350 4.033659 4.571978 29 C 7.848388 3.620348 2.355913 4.946493 5.046137 30 C 6.926493 2.346925 3.614112 4.796913 4.628856 31 C 5.593853 1.355670 4.073099 3.684500 3.622599 32 H 7.992771 6.875042 6.525200 4.707904 3.122795 33 H 6.729571 3.346569 4.852725 4.245474 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236091 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214326 10.600178 6.001778 6.792884 37 H 4.426912 8.677570 11.295263 6.500029 7.202562 38 H 6.776694 10.749528 12.580629 7.893541 8.701435 39 H 7.115676 9.692849 9.658468 5.725133 7.416383 40 H 4.911199 7.321478 7.915213 3.567382 5.592485 41 H 6.561698 4.514862 2.593015 2.248478 3.694299 42 H 8.887208 4.508560 2.599714 5.991350 6.008825 43 H 7.368383 2.559783 4.514116 5.766954 5.365681 44 H 4.108981 2.313021 6.127859 3.364892 2.072419 45 H 3.472621 3.844568 6.735676 2.717858 2.046436 46 H 4.221850 4.646650 5.538262 2.603948 5.144010 47 H 3.518536 4.379378 6.626883 3.933199 5.938421 48 H 4.646037 3.475291 4.927535 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428061 6.389120 0.000000 9 N 9.080865 11.158345 7.616917 0.000000 10 C 1.321595 1.358164 5.708353 9.846214 0.000000 11 C 2.203407 1.322025 5.621220 11.238196 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268525 4.342276 2.936266 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156388 10.327395 6.707127 16 C 4.710057 6.397467 1.304278 8.879970 5.967619 17 C 5.995463 8.000920 2.305009 7.760191 7.315933 18 C 5.206116 7.320015 1.376169 6.856138 6.510255 19 C 8.151351 10.288386 6.471242 1.163345 9.003628 20 C 5.573463 7.803249 2.454857 5.389481 6.795768 21 C 6.460427 8.717484 3.724409 4.831533 7.646229 22 C 7.173264 9.427675 4.867731 3.509034 8.248487 23 C 7.104915 9.308340 5.075076 2.592286 8.078845 24 C 6.306443 8.455319 4.238822 3.509326 7.274677 25 C 5.490331 7.664046 2.858257 4.832229 6.592896 26 C 3.957646 4.230539 4.394417 11.253339 4.541664 27 C 4.286518 4.257674 5.157166 11.402659 4.592837 28 C 5.350761 4.781424 6.512090 12.711651 5.403053 29 C 6.051414 5.254604 7.186046 13.809900 6.095271 30 C 5.823492 5.228224 6.663107 13.695454 6.056003 31 C 4.846501 4.735957 5.331369 12.482962 5.329613 32 H 2.100616 2.150657 6.333923 9.546131 1.081664 33 H 3.230938 2.150396 6.103612 12.181200 3.146720 34 H 3.242439 4.990793 1.872158 8.084276 4.356821 35 H 5.084435 6.085376 3.317765 10.924915 6.119031 36 H 6.859354 8.892604 3.348998 7.722078 8.169179 37 H 6.822577 9.040816 4.065996 5.637479 8.038260 38 H 7.993616 10.234022 5.828131 3.490046 9.040015 39 H 6.579083 8.604960 4.881073 3.490969 7.419521 40 H 5.108895 7.160890 2.511428 5.648299 6.178929 41 H 4.072657 4.328644 4.902457 10.587078 4.387742 42 H 6.988599 5.960196 8.262368 14.807794 6.902772 43 H 6.628593 5.918280 7.425753 14.614156 6.840141 44 H 3.262603 3.967651 4.052728 10.891574 4.125042 45 H 2.527131 4.201038 2.745381 9.134489 3.762446 46 H 5.590981 6.852748 2.959204 9.580341 6.575514 47 H 6.617593 7.836830 3.472905 10.541613 7.684862 48 H 6.029067 6.810071 4.157571 11.271066 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324481 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732622 4.781335 3.914692 4.691860 18 C 6.619164 4.331641 4.226600 3.661971 4.345315 19 C 10.280011 8.883220 8.850714 8.889019 9.228096 20 C 7.320517 5.299248 5.225588 4.916120 5.463737 21 C 8.294833 6.323232 6.462147 6.129668 6.763790 22 C 9.165998 7.399239 7.522842 7.323900 7.872013 23 C 9.168617 7.597674 7.555122 7.514638 7.902954 24 C 8.297129 6.772461 6.532915 6.569593 6.831168 25 C 7.330936 5.582331 5.284272 5.209799 5.523565 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558733 2.529371 3.631770 3.688144 28 C 4.185278 4.691552 3.804255 4.784200 4.697721 29 C 4.494318 5.048778 4.347008 5.135725 5.138223 30 C 4.200986 4.366717 3.844401 4.425719 4.666318 31 C 3.552320 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157571 6.595695 7.552474 33 H 1.080664 2.847657 3.526288 4.801458 5.821264 34 H 4.363937 2.663326 1.921355 2.472348 3.049197 35 H 4.863319 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685931 5.840160 4.953271 5.697671 37 H 8.534438 6.468491 6.753696 6.299225 7.052522 38 H 9.997463 8.253920 8.482769 8.257871 8.857808 39 H 8.553734 7.242083 6.880411 7.045113 7.164651 40 H 6.797388 5.117033 4.578726 4.582204 4.736071 41 H 3.863139 3.802524 2.722930 3.875164 3.838189 42 H 5.318339 6.093922 5.431328 6.189489 6.109567 43 H 4.864538 5.049448 4.694522 5.099555 5.379720 44 H 2.728051 1.090511 2.193499 2.811299 4.225936 45 H 3.309931 1.091117 2.181709 2.753113 4.188102 46 H 5.988099 4.210845 2.772348 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868796 7.214355 6.516003 10.419265 7.308581 28 C 6.129115 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201853 7.933826 12.641747 9.044878 31 C 4.513986 6.830121 6.574572 11.406492 7.713098 32 H 6.758205 7.926008 7.030299 8.799295 7.104423 33 H 5.676932 7.564196 7.156227 11.192501 8.008394 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746885 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673096 3.409006 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766929 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110347 6.236387 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359467 5.080256 4.953299 9.799773 6.063468 45 H 2.558972 3.872420 3.486081 8.044669 4.415517 46 H 2.756285 4.797808 4.168874 8.518050 5.050300 47 H 2.702953 4.532689 4.421025 9.433055 5.596886 48 H 3.435156 5.726853 5.396925 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968041 8.999725 8.949291 7.849503 6.649626 27 C 8.627095 9.520721 9.268772 8.057572 6.989292 28 C 10.013392 10.905031 10.627664 9.395684 8.354493 29 C 10.780259 11.773032 11.622380 10.444189 9.319610 30 C 10.267466 11.363595 11.376932 10.291419 9.073726 31 C 8.911887 10.034659 10.110803 9.076645 7.824019 32 H 7.863994 8.295878 8.019368 7.269269 6.781681 33 H 9.012503 9.970227 10.029813 9.139153 8.090571 34 H 5.029992 5.920675 5.768064 4.661260 3.470915 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940037 4.261527 5.278853 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174453 8.951751 8.568086 7.305822 6.341263 42 H 11.858829 12.839144 12.658992 11.460993 10.359965 43 H 11.003274 12.152281 12.248430 11.207975 9.956715 44 H 7.009055 8.164361 8.485002 7.726745 6.498022 45 H 5.334291 6.431842 6.740009 6.042415 4.861743 46 H 6.414794 7.393735 7.255772 6.089327 4.861999 47 H 6.811157 7.960481 8.092413 7.110149 5.798328 48 H 7.818127 8.910504 8.888992 7.764528 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507802 5.412869 6.188482 6.973905 7.048322 33 H 3.029071 3.507926 3.875419 3.858521 3.417129 34 H 3.192599 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199509 37 H 8.272398 9.073493 10.446870 11.099651 10.461901 38 H 9.975345 10.539766 11.925061 12.764338 12.310604 39 H 8.075386 8.097061 9.379255 10.520248 10.510305 40 H 5.840376 6.067549 7.410603 8.422283 8.265230 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465143 5.683978 6.108593 5.413742 46 H 3.330045 3.685512 4.786136 5.491305 5.257800 47 H 4.009230 4.748970 5.679648 6.002520 5.433621 48 H 2.665099 3.207606 3.966962 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364429 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428308 4.984709 4.935534 0.000000 35 H 2.822148 7.099985 4.714206 3.478505 0.000000 36 H 7.829291 8.731034 8.488449 5.171717 5.219331 37 H 9.082441 8.324442 9.186762 5.558886 6.815409 38 H 10.966882 9.044756 10.806499 6.942942 8.936763 39 H 9.374382 7.322365 9.420292 4.961568 8.060689 40 H 7.073823 6.434482 7.515097 2.703121 5.604239 41 H 3.371245 5.058010 4.092941 3.176184 4.531397 42 H 3.392061 7.731116 4.620585 6.934213 6.071461 43 H 2.137768 7.852819 3.940827 6.552823 4.572770 44 H 2.797186 5.163289 2.684559 3.641789 2.565136 45 H 4.096345 4.613384 3.793159 2.552761 3.055515 46 H 4.260150 7.309917 6.158285 2.615800 3.063792 47 H 4.433394 8.529696 6.745950 3.862675 2.517371 48 H 3.079700 7.765105 5.621456 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302251 4.962770 2.477763 0.000000 41 H 8.185553 8.732162 9.991811 7.243491 5.377649 42 H 11.087141 12.184175 13.834931 11.494824 9.443016 43 H 9.714825 11.114501 13.068582 11.478640 9.188307 44 H 5.966185 7.011675 8.965341 8.253339 6.074624 45 H 4.771195 5.428217 7.243914 6.627300 4.575062 46 H 5.814042 6.860934 8.424834 6.308795 3.967871 47 H 5.432706 7.011883 8.900532 7.515453 5.117094 48 H 6.732086 8.111672 9.907497 8.018166 5.634703 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523854 6.455230 6.092837 4.758843 4.400455 47 H 4.916989 6.925778 6.014492 4.911586 4.844832 48 H 3.563051 5.188489 4.586297 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716148317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172089477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3230 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000217 -0.000003047 -0.000001865 2 9 -0.000000451 -0.000001613 -0.000000976 3 9 0.000002207 0.000002632 0.000001239 4 8 0.000000630 0.000000817 0.000000176 5 7 -0.000002143 0.000000980 0.000000728 6 7 -0.000002001 0.000001215 0.000001181 7 7 -0.000002881 0.000002105 0.000001748 8 7 0.000000346 -0.000000926 -0.000000593 9 7 0.000000075 0.000001967 0.000001179 10 6 -0.000002728 0.000002358 0.000002229 11 6 -0.000002484 0.000001056 0.000001238 12 6 -0.000001460 -0.000000483 -0.000000012 13 6 0.000000272 -0.000000069 -0.000000174 14 6 0.000000726 -0.000001327 -0.000000930 15 6 0.000002307 -0.000001021 -0.000001031 16 6 0.000000307 -0.000001684 -0.000001170 17 6 -0.000000421 -0.000002504 -0.000001650 18 6 0.000000085 -0.000001420 -0.000000799 19 6 0.000000252 0.000001335 0.000000977 20 6 0.000000029 -0.000000686 -0.000000346 21 6 -0.000000737 -0.000001000 -0.000000742 22 6 -0.000000573 -0.000000442 -0.000000143 23 6 -0.000000075 0.000000738 0.000000473 24 6 0.000000771 0.000001089 0.000000464 25 6 0.000000704 0.000000389 0.000000119 26 6 0.000000500 0.000000214 0.000000078 27 6 0.000001277 0.000001258 0.000000520 28 6 0.000001271 0.000001610 0.000000934 29 6 0.000001182 0.000000878 0.000000292 30 6 0.000000542 -0.000000234 -0.000000239 31 6 0.000000028 -0.000000481 -0.000000290 32 1 -0.000002978 0.000003070 0.000002469 33 1 -0.000002258 0.000000697 0.000000908 34 1 0.000000624 0.000000331 0.000000338 35 1 0.000000316 -0.000001970 -0.000001339 36 1 -0.000000629 -0.000003164 -0.000001869 37 1 -0.000001288 -0.000001872 -0.000000974 38 1 -0.000001222 -0.000000688 -0.000000205 39 1 0.000001380 0.000001897 0.000000993 40 1 0.000001314 0.000000708 0.000000191 41 1 0.000001444 0.000001850 0.000000919 42 1 0.000001355 0.000001156 0.000000515 43 1 0.000000135 -0.000000803 -0.000000537 44 1 -0.000001849 -0.000001019 -0.000000388 45 1 -0.000001718 -0.000000556 -0.000000031 46 1 0.000002717 -0.000000433 -0.000000773 47 1 0.000002714 -0.000001957 -0.000001738 48 1 0.000002602 -0.000000951 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000051 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= -4.91D-11 DEPred=-1.70D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.70580194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24821 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00001 0.00001 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00003 0.00003 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.53999 0.00000 0.00000 0.00003 0.00003 0.54003 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00003 0.00003 -0.66016 D19 -2.70909 0.00000 0.00000 0.00003 0.00003 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 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0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.792172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706141 2 9 0 -2.014574 10.796674 2.824238 3 9 0 2.463414 9.476740 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159729 5.095709 6 7 0 2.108409 10.875178 5.925187 7 7 0 2.701501 12.489249 4.454483 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264639 11.912756 10 6 0 3.051153 11.699302 5.502499 11 6 0 1.454733 12.114441 4.224617 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296648 8.061838 18 6 0 -0.888155 7.035744 7.764558 19 6 0 3.016166 4.736816 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089840 6.417464 10.052387 22 6 0 0.857301 5.853092 10.892013 23 6 0 2.034604 5.316319 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599938 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144985 32 1 0 4.024245 11.735312 5.973447 33 1 0 0.793850 12.501168 3.462049 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242559 8.956604 4.125285 36 1 0 -2.739558 7.104308 8.979502 37 1 0 -0.985694 6.852003 10.484582 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480783 42 1 0 0.542982 10.955985 -0.885295 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276666 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650941 47 1 0 -2.273619 6.494575 3.601253 48 1 0 -1.346440 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858391 5.491482 2.827692 0.000000 6 N 5.917575 5.159557 6.045859 3.047680 1.349144 7 N 7.604053 5.269143 5.338172 4.416146 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619550 13.023933 8.918961 10.073615 10 C 7.198124 5.800811 5.913652 3.990304 2.080797 11 C 6.559100 3.966567 5.036754 3.752923 1.344753 12 C 4.052494 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714952 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184145 11.505255 12.134857 7.886119 9.076857 20 C 3.979980 7.583738 9.424504 4.683722 5.987629 21 C 4.700483 8.667654 10.763173 5.996311 6.959426 22 C 6.075093 9.888158 11.540052 6.874732 7.861841 23 C 6.759627 10.151786 11.112555 6.676678 7.915328 24 C 6.290318 9.249860 9.821589 5.529571 7.076192 25 C 4.973019 7.936086 8.907327 4.400387 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848390 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992791 6.875019 6.525114 4.707905 3.122795 33 H 6.729544 3.346542 4.852768 4.245515 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214322 10.600180 6.001776 6.792884 37 H 4.426913 8.677551 11.295242 6.500009 7.202535 38 H 6.776696 10.749514 12.580608 7.893525 8.701422 39 H 7.115673 9.692863 9.658484 5.725151 7.416444 40 H 4.911195 7.321493 7.915235 3.567410 5.592551 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365660 44 H 4.108958 2.313025 6.127859 3.364893 2.072417 45 H 3.472620 3.844577 6.735667 2.717857 2.046437 46 H 4.221856 4.646646 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927549 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080903 11.158406 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846276 0.000000 11 C 2.203407 1.322025 5.621239 11.238235 2.086596 12 C 2.430438 3.594992 3.343565 9.958882 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690943 15 C 5.704366 6.833219 3.156385 10.327388 6.707124 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000928 2.305009 7.760191 7.315956 18 C 5.206144 7.320038 1.376169 6.856137 6.510288 19 C 8.151390 10.288444 6.471241 1.163345 9.003688 20 C 5.573497 7.803284 2.454856 5.389480 6.795812 21 C 6.460441 8.717494 3.724406 4.831534 7.646250 22 C 7.173283 9.427696 4.867728 3.509034 8.248517 23 C 7.104953 9.308393 5.075074 2.592286 8.078903 24 C 6.306501 8.455399 4.238822 3.509326 7.274758 25 C 5.490391 7.664120 2.858258 4.832229 6.592973 26 C 3.957615 4.230525 4.394417 11.253336 4.541636 27 C 4.286470 4.257658 5.157167 11.402653 4.592793 28 C 5.350705 4.781392 6.512092 12.711644 5.402995 29 C 6.051363 5.254559 7.186048 13.809895 6.095211 30 C 5.823453 5.228180 6.663108 13.695450 6.055954 31 C 4.846473 4.735927 5.331369 12.482960 5.329578 32 H 2.100616 2.150656 6.333960 9.546210 1.081664 33 H 3.230938 2.150395 6.103625 12.181234 3.146720 34 H 3.242447 4.990825 1.872160 8.084272 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119027 36 H 6.859379 8.892610 3.348997 7.722076 8.169202 37 H 6.822572 9.040799 4.065991 5.637481 8.038258 38 H 7.993623 10.234027 5.828127 3.490047 9.040030 39 H 6.579156 8.605066 4.881075 3.490968 7.419624 40 H 5.108973 7.160988 2.511432 5.648299 6.179026 41 H 4.072607 4.328643 4.902460 10.587071 4.387704 42 H 6.988544 5.960145 8.262370 14.807788 6.902706 43 H 6.628558 5.918230 7.425753 14.614153 6.840092 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590973 6.852761 2.959200 9.580332 6.575516 47 H 6.617591 7.836832 3.472902 10.541607 7.684863 48 H 6.029050 6.810066 4.157568 11.271059 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619175 4.331637 4.226597 3.661970 4.345316 19 C 10.280048 8.883220 8.850711 8.889016 9.228090 20 C 7.320537 5.299246 5.225585 4.916118 5.463735 21 C 8.294828 6.323212 6.462134 6.129663 6.763792 22 C 9.166002 7.399223 7.522830 7.323896 7.872013 23 C 9.168650 7.597674 7.555120 7.514636 7.902949 24 C 8.297188 6.772477 6.532922 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526306 4.801460 5.821276 34 H 4.363968 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534407 6.468456 6.753674 6.299217 7.052526 38 H 9.997452 8.253895 8.482752 8.257865 8.857809 39 H 8.553817 7.242111 6.880426 7.045115 7.164638 40 H 6.797469 5.117068 4.578747 4.582207 4.736056 41 H 3.863158 3.802518 2.722929 3.875169 3.838198 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864506 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225928 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988115 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201851 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758227 7.926042 7.030342 8.799372 7.104479 33 H 5.676930 7.564178 7.156228 11.192532 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048569 9.603979 13.824588 10.567638 43 H 6.510054 8.765633 8.639021 13.542157 9.826065 44 H 3.359455 5.080235 4.953286 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168874 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433050 5.596886 48 H 3.435156 5.726857 5.396925 10.189360 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520709 9.268768 8.057580 6.989302 28 C 10.013379 10.905017 10.627660 9.395690 8.354502 29 C 10.780246 11.773020 11.622376 10.444196 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073734 31 C 8.911875 10.034648 10.110801 9.076652 7.824027 32 H 7.864030 8.295924 8.019442 7.269366 6.781770 33 H 9.012488 9.970222 10.029839 9.139206 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797938 8.064088 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009028 8.164339 8.484996 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861760 46 H 6.414795 7.393734 7.255765 6.089315 4.861987 47 H 6.811165 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910502 8.888987 7.764519 6.488352 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412813 6.188408 6.973832 7.048264 33 H 3.029094 3.507968 3.875455 3.858537 3.417125 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761831 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073472 10.446848 11.099630 10.461880 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907717 4.960107 4.030724 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984728 4.935569 0.000000 35 H 2.822148 7.099982 4.714191 3.478508 0.000000 36 H 7.829288 8.731071 8.488425 5.171716 5.219332 37 H 9.082420 8.324454 9.186719 5.558868 6.815402 38 H 10.966866 9.044787 10.806478 6.942927 8.936758 39 H 9.374396 7.322483 9.420369 4.961582 8.060693 40 H 7.073841 6.434588 7.515172 2.703147 5.604243 41 H 3.371245 5.057957 4.092991 3.176182 4.531401 42 H 3.392061 7.731034 4.620598 6.934213 6.071464 43 H 2.137768 7.852763 3.940807 6.552824 4.572770 44 H 2.797189 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613395 3.793151 2.552762 3.055525 46 H 4.260150 7.309915 6.158309 2.615796 3.063792 47 H 4.433394 8.529696 6.745955 3.862674 2.517372 48 H 3.079700 7.765085 5.621470 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243508 5.377674 42 H 11.087141 12.184154 13.834913 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478653 9.188323 44 H 5.966163 7.011632 8.965310 8.253360 6.074649 45 H 4.771188 5.428180 7.243886 6.627324 4.575095 46 H 5.814048 6.860939 8.424835 6.308779 3.967852 47 H 5.432718 7.011899 8.900542 7.515432 5.117069 48 H 6.732092 8.111674 9.907496 8.018155 5.634691 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956713 4.509639 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911578 4.844839 48 H 3.563060 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718115006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174055630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000023 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2884 1490. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000186 -0.000003004 -0.000001880 2 9 -0.000000581 -0.000001553 -0.000000848 3 9 0.000002001 0.000002657 0.000001375 4 8 0.000000622 0.000000682 0.000000538 5 7 -0.000001978 0.000000354 0.000000870 6 7 -0.000002479 0.000001624 0.000001503 7 7 -0.000002757 0.000002143 0.000002123 8 7 0.000000614 -0.000000894 -0.000000656 9 7 0.000000165 0.000001946 0.000001267 10 6 -0.000002650 0.000002341 0.000001587 11 6 -0.000002224 0.000001303 0.000001082 12 6 -0.000001422 -0.000000246 0.000000075 13 6 0.000000045 -0.000000276 -0.000000051 14 6 0.000000790 -0.000001283 -0.000001011 15 6 0.000002290 -0.000001257 -0.000001257 16 6 0.000000335 -0.000001508 -0.000001093 17 6 -0.000000310 -0.000002595 -0.000001484 18 6 -0.000000115 -0.000001369 -0.000000924 19 6 0.000000015 0.000001399 0.000000807 20 6 0.000000024 -0.000000689 -0.000000499 21 6 -0.000000665 -0.000001121 -0.000000420 22 6 -0.000000834 -0.000000322 -0.000000097 23 6 0.000000199 0.000000649 0.000000363 24 6 0.000000843 0.000001075 0.000000561 25 6 0.000000792 0.000000425 0.000000116 26 6 0.000000506 0.000000162 -0.000000015 27 6 0.000001109 0.000001276 0.000000626 28 6 0.000001670 0.000001577 0.000000554 29 6 0.000001062 0.000000861 0.000000436 30 6 0.000000395 -0.000000185 -0.000000223 31 6 0.000000284 -0.000000560 -0.000000466 32 1 -0.000003060 0.000003016 0.000002501 33 1 -0.000002338 0.000000691 0.000000819 34 1 0.000000469 0.000000580 0.000000047 35 1 0.000000382 -0.000001979 -0.000001315 36 1 -0.000000745 -0.000003134 -0.000001925 37 1 -0.000001293 -0.000001918 -0.000000972 38 1 -0.000001238 -0.000000706 -0.000000222 39 1 0.000001376 0.000001933 0.000000965 40 1 0.000001343 0.000000691 0.000000215 41 1 0.000001468 0.000001846 0.000000914 42 1 0.000001382 0.000001157 0.000000470 43 1 0.000000181 -0.000000807 -0.000000542 44 1 -0.000001818 -0.000001016 -0.000000260 45 1 -0.000001706 -0.000000705 -0.000000123 46 1 0.000002706 -0.000000422 -0.000000756 47 1 0.000002736 -0.000001890 -0.000001708 48 1 0.000002593 -0.000000950 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 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 0.000000233 RMS 0.000000049 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= 2.36D-11 DEPred=-1.79D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.31511824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.040641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984127 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463395 9.476725 0.053991 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083142 11.159723 5.095715 6 7 0 2.108397 10.875176 5.925217 7 7 0 2.701531 12.489221 4.454501 8 7 0 -0.529407 7.361513 6.476528 9 7 0 3.815046 4.264653 11.912758 10 6 0 3.051157 11.699286 5.502534 11 6 0 1.454764 12.114420 4.224617 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376578 7.099663 3.447252 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201431 7.296644 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736828 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089850 6.417445 10.052384 22 6 0 0.857292 5.853076 10.892010 23 6 0 2.034609 5.316328 10.349437 24 6 0 2.251968 5.351360 8.964669 25 6 0 1.295251 5.915035 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800750 0.738564 29 6 0 0.393805 10.599932 0.128332 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735294 5.973501 33 1 0 0.793899 12.501141 3.462031 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242561 8.956609 4.125286 36 1 0 -2.739560 7.104300 8.979496 37 1 0 -0.985714 6.851964 10.484577 38 1 0 0.697498 5.832638 11.965093 39 1 0 3.163995 4.935053 8.549194 40 1 0 1.454702 5.937315 7.061546 41 1 0 1.972474 8.706361 2.480772 42 1 0 0.542965 10.955975 -0.885305 43 1 0 -1.530239 11.547966 0.425598 44 1 0 -0.974818 11.057159 4.873906 45 1 0 -0.276673 10.078846 6.177616 46 1 0 -0.498257 6.482903 3.650939 47 1 0 -2.273624 6.494580 3.601255 48 1 0 -1.346446 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858399 5.491499 2.827683 0.000000 6 N 5.917563 5.159566 6.045906 3.047687 1.349144 7 N 7.604055 5.269164 5.338195 4.416127 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344872 12.619551 13.023940 8.918964 10.073597 10 C 7.198115 5.800827 5.913701 3.990299 2.080796 11 C 6.559110 3.966585 5.036753 3.752900 1.344753 12 C 4.052500 3.005825 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803043 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667661 10.763183 5.996320 6.959431 22 C 6.075093 9.888164 11.540063 6.874740 7.861841 23 C 6.759628 10.151787 11.112559 6.676679 7.915312 24 C 6.290320 9.249854 9.821585 5.529565 7.076160 25 C 4.973021 7.936080 8.907321 4.400378 6.065005 26 C 5.254783 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602478 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593852 1.355670 4.073099 3.684500 3.622594 32 H 7.992775 6.875036 6.525179 4.707905 3.122795 33 H 6.729564 3.346562 4.852736 4.245485 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236095 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792883 37 H 4.426912 8.677564 11.295258 6.500024 7.202554 38 H 6.776694 10.749524 12.580624 7.893537 8.701431 39 H 7.115675 9.692853 9.658473 5.725138 7.416400 40 H 4.911198 7.321482 7.915220 3.567390 5.592503 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008819 43 H 7.368382 2.559783 4.514116 5.766954 5.365676 44 H 4.108974 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844570 6.735674 2.717858 2.046436 46 H 4.221852 4.646650 5.538266 2.603948 5.144011 47 H 3.518540 4.379377 6.626886 3.933199 5.938421 48 H 4.646039 3.475290 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080876 11.158361 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846231 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327393 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995468 8.000921 2.305009 7.760192 7.315938 18 C 5.206123 7.320020 1.376169 6.856138 6.510263 19 C 8.151362 10.288402 6.471241 1.163345 9.003644 20 C 5.573472 7.803258 2.454857 5.389481 6.795780 21 C 6.460430 8.717486 3.724409 4.831534 7.646234 22 C 7.173269 9.427680 4.867730 3.509034 8.248494 23 C 7.104925 9.308354 5.075075 2.592286 8.078861 24 C 6.306459 8.455340 4.238822 3.509326 7.274699 25 C 5.490348 7.664066 2.858257 4.832229 6.592917 26 C 3.957638 4.230536 4.394417 11.253339 4.541657 27 C 4.286507 4.257670 5.157166 11.402659 4.592826 28 C 5.350748 4.781416 6.512091 12.711650 5.403039 29 C 6.051402 5.254593 7.186047 13.809900 6.095256 30 C 5.823483 5.228213 6.663107 13.695453 6.055991 31 C 4.846494 4.735950 5.331369 12.482962 5.329604 32 H 2.100616 2.150656 6.333932 9.546152 1.081663 33 H 3.230938 2.150396 6.103615 12.181210 3.146720 34 H 3.242442 4.990802 1.872158 8.084276 4.356827 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859360 8.892605 3.348997 7.722078 8.169184 37 H 6.822574 9.040810 4.065995 5.637479 8.038259 38 H 7.993617 10.234023 5.828130 3.490046 9.040018 39 H 6.579104 8.604989 4.881073 3.490969 7.419550 40 H 5.108917 7.160917 2.511429 5.648299 6.178955 41 H 4.072645 4.328644 4.902458 10.587077 4.387733 42 H 6.988586 5.960184 8.262369 14.807793 6.902756 43 H 6.628584 5.918268 7.425753 14.614156 6.840129 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852752 2.959203 9.580338 6.575515 47 H 6.617593 7.836830 3.472904 10.541611 7.684863 48 H 6.029063 6.810070 4.157570 11.271064 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732619 4.781334 3.914692 4.691861 18 C 6.619167 4.331639 4.226599 3.661971 4.345315 19 C 10.280021 8.883220 8.850714 8.889018 9.228094 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294831 6.323227 6.462143 6.129667 6.763791 22 C 9.165999 7.399235 7.522839 7.323899 7.872013 23 C 9.168626 7.597674 7.555122 7.514638 7.902952 24 C 8.297145 6.772466 6.532917 6.569593 6.831165 25 C 7.330951 5.582336 5.284274 5.209799 5.523562 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784201 4.697724 29 C 4.494314 5.048777 4.347008 5.135726 5.138225 30 C 4.200980 4.366716 3.844401 4.425720 4.666320 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526293 4.801459 5.821267 34 H 4.363945 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685928 5.840159 4.953271 5.697673 37 H 8.534429 6.468481 6.753690 6.299223 7.052523 38 H 9.997460 8.253913 8.482765 8.257870 8.857808 39 H 8.553757 7.242091 6.880416 7.045114 7.164647 40 H 6.797411 5.117043 4.578732 4.582205 4.736066 41 H 3.863144 3.802523 2.722930 3.875166 3.838191 42 H 5.318334 6.093920 5.431328 6.189490 6.109569 43 H 4.864530 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988103 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758210 7.926016 7.030309 8.799315 7.104438 33 H 5.676931 7.564191 7.156227 11.192510 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359463 5.080250 4.953296 9.799773 6.063466 45 H 2.558973 3.872418 3.486080 8.044669 4.415516 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532691 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849506 6.649629 27 C 8.627091 9.520718 9.268772 8.057575 6.989295 28 C 10.013389 10.905028 10.627664 9.395686 8.354496 29 C 10.780256 11.773029 11.622379 10.444191 9.319612 30 C 10.267463 11.363592 11.376932 10.291421 9.073729 31 C 8.911884 10.034656 10.110803 9.076647 7.824021 32 H 7.864003 8.295889 8.019388 7.269295 6.781705 33 H 9.012498 9.970225 10.029820 9.139167 8.090584 34 H 5.029989 5.920672 5.768063 4.661262 3.470918 35 H 6.797941 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951748 8.568085 7.305825 6.341267 42 H 11.858826 12.839141 12.658992 11.460995 10.359968 43 H 11.003271 12.152278 12.248430 11.207977 9.956718 44 H 7.009048 8.164355 8.485001 7.726748 6.498025 45 H 5.334285 6.431837 6.740008 6.042419 4.861748 46 H 6.414794 7.393734 7.255769 6.089323 4.861995 47 H 6.811159 7.960482 8.092411 7.110144 5.798324 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412855 6.188464 6.973887 7.048308 33 H 3.029077 3.507937 3.875428 3.858525 3.417128 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272392 9.073488 10.446864 11.099646 10.461895 38 H 9.975341 10.539762 11.925057 12.764334 12.310599 39 H 8.075390 8.097067 9.379260 10.520253 10.510309 40 H 5.840381 6.067556 7.410609 8.422289 8.265235 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330046 3.685514 4.786139 5.491307 5.257801 47 H 4.009231 4.748972 5.679651 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984714 4.935543 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829290 8.731043 8.488443 5.171716 5.219331 37 H 9.082435 8.324443 9.186750 5.558881 6.815408 38 H 10.966877 9.044763 10.806493 6.942938 8.936762 39 H 9.374386 7.322397 9.420313 4.961572 8.060690 40 H 7.073828 6.434511 7.515117 2.703129 5.604240 41 H 3.371245 5.057997 4.092953 3.176184 4.531398 42 H 3.392061 7.731096 4.620588 6.934213 6.071461 43 H 2.137768 7.852805 3.940822 6.552823 4.572770 44 H 2.797187 5.163289 2.684555 3.641789 2.565134 45 H 4.096346 4.613386 3.793157 2.552761 3.055517 46 H 4.260151 7.309917 6.158291 2.615798 3.063792 47 H 4.433394 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765100 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732157 9.991806 7.243496 5.377657 42 H 11.087140 12.184170 13.834927 11.494829 9.443022 43 H 9.714823 11.114495 13.068577 11.478644 9.188312 44 H 5.966178 7.011663 8.965333 8.253345 6.074631 45 H 4.771192 5.428206 7.243907 6.627307 4.575071 46 H 5.814043 6.860935 8.424834 6.308790 3.967865 47 H 5.432710 7.011887 8.900535 7.515446 5.117087 48 H 6.732088 8.111672 9.907496 8.018162 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509636 0.000000 45 H 4.539717 7.164218 6.067573 1.773178 0.000000 46 H 3.523857 6.455233 6.092838 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911584 4.844833 48 H 3.563053 5.188491 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716347642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172288683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000017 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2429. 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 3.55D-15 for 856. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1314. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000217 -0.000003035 -0.000001877 2 9 -0.000000457 -0.000001608 -0.000000969 3 9 0.000002189 0.000002631 0.000001252 4 8 0.000000639 0.000000816 0.000000226 5 7 -0.000002112 0.000001013 0.000000733 6 7 -0.000002012 0.000001204 0.000001260 7 7 -0.000002974 0.000002136 0.000001773 8 7 0.000000356 -0.000000912 -0.000000638 9 7 0.000000094 0.000001960 0.000001197 10 6 -0.000002750 0.000002320 0.000002170 11 6 -0.000002407 0.000001063 0.000001143 12 6 -0.000001460 -0.000000462 0.000000000 13 6 0.000000197 -0.000000093 -0.000000173 14 6 0.000000748 -0.000001301 -0.000000931 15 6 0.000002299 -0.000001063 -0.000001067 16 6 0.000000329 -0.000001683 -0.000001124 17 6 -0.000000398 -0.000002518 -0.000001643 18 6 0.000000075 -0.000001407 -0.000000822 19 6 0.000000153 0.000001382 0.000000900 20 6 0.000000033 -0.000000677 -0.000000407 21 6 -0.000000708 -0.000001038 -0.000000651 22 6 -0.000000554 -0.000000446 -0.000000155 23 6 -0.000000023 0.000000719 0.000000464 24 6 0.000000761 0.000001085 0.000000543 25 6 0.000000745 0.000000384 0.000000125 26 6 0.000000506 0.000000207 0.000000066 27 6 0.000001242 0.000001256 0.000000558 28 6 0.000001322 0.000001610 0.000000869 29 6 0.000001172 0.000000875 0.000000307 30 6 0.000000510 -0.000000227 -0.000000223 31 6 0.000000065 -0.000000493 -0.000000307 32 1 -0.000002959 0.000003063 0.000002497 33 1 -0.000002256 0.000000688 0.000000919 34 1 0.000000600 0.000000363 0.000000301 35 1 0.000000334 -0.000001976 -0.000001333 36 1 -0.000000666 -0.000003160 -0.000001855 37 1 -0.000001305 -0.000001875 -0.000000970 38 1 -0.000001230 -0.000000687 -0.000000222 39 1 0.000001367 0.000001911 0.000000984 40 1 0.000001317 0.000000705 0.000000196 41 1 0.000001447 0.000001849 0.000000920 42 1 0.000001359 0.000001157 0.000000506 43 1 0.000000141 -0.000000803 -0.000000540 44 1 -0.000001839 -0.000001019 -0.000000361 45 1 -0.000001705 -0.000000581 -0.000000049 46 1 0.000002713 -0.000000429 -0.000000770 47 1 0.000002719 -0.000001948 -0.000001734 48 1 0.000002600 -0.000000952 -0.000001087 ------------------------------------------------------------------- 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 0.000000191 RMS 0.000000040 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 3.96D-11 DEPred=-1.04D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.64977718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.353200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824239 3 9 0 2.463414 9.476739 0.054006 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159729 5.095708 6 7 0 2.108409 10.875179 5.925187 7 7 0 2.701501 12.489249 4.454483 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502499 11 6 0 1.454733 12.114441 4.224616 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735314 5.973448 33 1 0 0.793850 12.501167 3.462047 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832671 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454679 5.937271 7.061542 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542981 10.955984 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491483 2.827692 0.000000 6 N 5.917575 5.159557 6.045861 3.047681 1.349144 7 N 7.604052 5.269142 5.338174 4.416146 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619550 13.023934 8.918962 10.073616 10 C 7.198124 5.800810 5.913654 3.990305 2.080796 11 C 6.559099 3.966567 5.036754 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184145 11.505255 12.134858 7.886120 9.076858 20 C 3.979980 7.583738 9.424505 4.683723 5.987630 21 C 4.700483 8.667654 10.763174 5.996312 6.959427 22 C 6.075093 9.888158 11.540053 6.874733 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915329 24 C 6.290319 9.249860 9.821589 5.529572 7.076193 25 C 4.973019 7.936086 8.907328 4.400387 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033658 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992790 6.875019 6.525117 4.707906 3.122795 33 H 6.729543 3.346541 4.852767 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001776 6.792883 37 H 4.426913 8.677551 11.295242 6.500010 7.202536 38 H 6.776695 10.749515 12.580609 7.893525 8.701423 39 H 7.115673 9.692863 9.658484 5.725151 7.416445 40 H 4.911195 7.321493 7.915235 3.567410 5.592551 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008801 43 H 7.368380 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313025 6.127860 3.364893 2.072417 45 H 3.472619 3.844578 6.735667 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080905 11.158407 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846277 0.000000 11 C 2.203408 1.322025 5.621239 11.238237 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995486 8.000927 2.305009 7.760191 7.315956 18 C 5.206145 7.320038 1.376169 6.856137 6.510288 19 C 8.151391 10.288446 6.471241 1.163345 9.003690 20 C 5.573498 7.803285 2.454857 5.389480 6.795813 21 C 6.460442 8.717495 3.724406 4.831534 7.646252 22 C 7.173284 9.427697 4.867729 3.509034 8.248518 23 C 7.104954 9.308394 5.075074 2.592286 8.078904 24 C 6.306502 8.455399 4.238822 3.509326 7.274759 25 C 5.490391 7.664120 2.858258 4.832229 6.592974 26 C 3.957615 4.230526 4.394417 11.253336 4.541636 27 C 4.286471 4.257659 5.157168 11.402654 4.592794 28 C 5.350707 4.781393 6.512092 12.711645 5.402997 29 C 6.051364 5.254561 7.186048 13.809896 6.095212 30 C 5.823454 5.228180 6.663108 13.695451 6.055954 31 C 4.846473 4.735927 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333960 9.546212 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242448 4.990826 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859379 8.892609 3.348997 7.722076 8.169201 37 H 6.822573 9.040800 4.065991 5.637480 8.038259 38 H 7.993624 10.234028 5.828127 3.490047 9.040032 39 H 6.579157 8.605067 4.881075 3.490968 7.419625 40 H 5.108973 7.160988 2.511432 5.648299 6.179027 41 H 4.072609 4.328644 4.902460 10.587072 4.387706 42 H 6.988546 5.960146 8.262370 14.807789 6.902708 43 H 6.628558 5.918231 7.425753 14.614154 6.840093 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691864 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280049 8.883221 8.850712 8.889016 9.228090 20 C 7.320537 5.299246 5.225586 4.916118 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597674 7.555120 7.514636 7.902948 24 C 8.297189 6.772478 6.532922 6.569593 6.831158 25 C 7.330993 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185274 4.691547 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821275 34 H 4.363968 2.663329 1.921356 2.472349 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534408 6.468457 6.753674 6.299218 7.052526 38 H 9.997453 8.253896 8.482753 8.257866 8.857809 39 H 8.553817 7.242111 6.880426 7.045115 7.164638 40 H 6.797469 5.117068 4.578747 4.582207 4.736055 41 H 3.863158 3.802518 2.722929 3.875169 3.838197 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864506 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574570 11.406490 7.713096 32 H 6.758227 7.926042 7.030342 8.799374 7.104480 33 H 5.676929 7.564178 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359454 5.080235 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864031 8.295925 8.019443 7.269367 6.781771 33 H 9.012488 9.970223 10.029839 9.139206 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305830 6.341274 42 H 11.858817 12.839132 12.658989 11.461000 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861987 47 H 6.811165 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910501 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412815 6.188410 6.973834 7.048265 33 H 3.029093 3.507966 3.875454 3.858536 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310587 39 H 8.075401 8.097078 9.379271 10.520264 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491313 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984729 4.935568 0.000000 35 H 2.822147 7.099983 4.714191 3.478507 0.000000 36 H 7.829288 8.731070 8.488425 5.171716 5.219332 37 H 9.082421 8.324455 9.186721 5.558869 6.815403 38 H 10.966866 9.044788 10.806479 6.942928 8.936758 39 H 9.374396 7.322484 9.420369 4.961582 8.060693 40 H 7.073840 6.434588 7.515171 2.703147 5.604243 41 H 3.371245 5.057959 4.092990 3.176182 4.531401 42 H 3.392061 7.731036 4.620597 6.934213 6.071464 43 H 2.137768 7.852763 3.940806 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433395 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765086 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243508 5.377674 42 H 11.087141 12.184155 13.834913 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478654 9.188323 44 H 5.966162 7.011632 8.965310 8.253360 6.074648 45 H 4.771188 5.428180 7.243887 6.627323 4.575095 46 H 5.814048 6.860938 8.424835 6.308779 3.967851 47 H 5.432718 7.011898 8.900542 7.515432 5.117069 48 H 6.732092 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455239 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717711617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173652263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2770 368. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000210 -0.000002994 -0.000001908 2 9 -0.000000533 -0.000001562 -0.000000875 3 9 0.000002047 0.000002646 0.000001341 4 8 0.000000619 0.000000697 0.000000512 5 7 -0.000001925 0.000000458 0.000000815 6 7 -0.000002453 0.000001652 0.000001426 7 7 -0.000002771 0.000002218 0.000001899 8 7 0.000000499 -0.000000854 -0.000000674 9 7 0.000000199 0.000001921 0.000001295 10 6 -0.000002705 0.000002196 0.000001841 11 6 -0.000002337 0.000001214 0.000001189 12 6 -0.000001389 -0.000000268 0.000000058 13 6 0.000000038 -0.000000229 -0.000000096 14 6 0.000000779 -0.000001268 -0.000000985 15 6 0.000002290 -0.000001224 -0.000001227 16 6 0.000000403 -0.000001580 -0.000001072 17 6 -0.000000332 -0.000002589 -0.000001486 18 6 -0.000000031 -0.000001382 -0.000000957 19 6 -0.000000207 0.000001540 0.000000610 20 6 0.000000019 -0.000000684 -0.000000508 21 6 -0.000000658 -0.000001128 -0.000000390 22 6 -0.000000639 -0.000000416 -0.000000159 23 6 0.000000252 0.000000611 0.000000450 24 6 0.000000806 0.000001076 0.000000728 25 6 0.000000839 0.000000397 0.000000125 26 6 0.000000507 0.000000164 -0.000000017 27 6 0.000001098 0.000001277 0.000000643 28 6 0.000001615 0.000001572 0.000000620 29 6 0.000001083 0.000000870 0.000000392 30 6 0.000000390 -0.000000186 -0.000000201 31 6 0.000000255 -0.000000575 -0.000000413 32 1 -0.000003011 0.000003045 0.000002500 33 1 -0.000002298 0.000000692 0.000000838 34 1 0.000000504 0.000000546 0.000000080 35 1 0.000000383 -0.000001986 -0.000001318 36 1 -0.000000748 -0.000003143 -0.000001892 37 1 -0.000001318 -0.000001912 -0.000000974 38 1 -0.000001261 -0.000000700 -0.000000254 39 1 0.000001350 0.000001957 0.000000957 40 1 0.000001335 0.000000706 0.000000205 41 1 0.000001464 0.000001850 0.000000907 42 1 0.000001378 0.000001157 0.000000469 43 1 0.000000175 -0.000000803 -0.000000545 44 1 -0.000001823 -0.000001019 -0.000000269 45 1 -0.000001704 -0.000000682 -0.000000135 46 1 0.000002703 -0.000000423 -0.000000761 47 1 0.000002733 -0.000001903 -0.000001714 48 1 0.000002593 -0.000000955 -0.000001072 ------------------------------------------------------------------- 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 0.000000319 RMS 0.000000047 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -6.46D-11 DEPred=-9.35D-12 R= 6.90D+00 Trust test= 6.90D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.96138176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55482 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11525 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D89 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00672 D92 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D95 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D99 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03238 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-0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.458603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706137 2 9 0 -2.014575 10.796686 2.824241 3 9 0 2.463391 9.476720 0.053988 4 8 0 1.049182 8.394205 4.507035 5 7 0 1.083144 11.159722 5.095716 6 7 0 2.108396 10.875176 5.925223 7 7 0 2.701538 12.489215 4.454503 8 7 0 -0.529407 7.361515 6.476529 9 7 0 3.815047 4.264656 11.912758 10 6 0 3.051159 11.699283 5.502540 11 6 0 1.454771 12.114415 4.224616 12 6 0 -0.144500 10.404043 5.144506 13 6 0 -0.084156 9.167640 4.204674 14 6 0 -1.387674 8.321927 4.372471 15 6 0 -1.376579 7.099665 3.447252 16 6 0 -1.519660 7.874148 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736830 11.211174 20 6 0 0.111806 6.450763 8.664153 21 6 0 -0.089853 6.417439 10.052383 22 6 0 0.857289 5.853070 10.892009 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251973 5.351369 8.964670 25 6 0 1.295255 5.915043 8.134226 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323683 2.033163 28 6 0 1.350276 9.800747 0.738562 29 6 0 0.393802 10.599930 0.128330 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144982 32 1 0 4.024240 11.735291 5.973510 33 1 0 0.793909 12.501136 3.462026 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956611 4.125287 36 1 0 -2.739561 7.104297 8.979495 37 1 0 -0.985720 6.851952 10.484576 38 1 0 0.697492 5.832627 11.965091 39 1 0 3.164002 4.935067 8.549196 40 1 0 1.454709 5.937328 7.061547 41 1 0 1.972472 8.706359 2.480770 42 1 0 0.542961 10.955972 -0.885308 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974816 11.057161 4.873905 45 1 0 -0.276674 10.078848 6.177615 46 1 0 -0.498258 6.482904 3.650938 47 1 0 -2.273626 6.494582 3.601256 48 1 0 -1.346449 7.412669 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414151 3.858400 5.491502 2.827681 0.000000 6 N 5.917562 5.159567 6.045916 3.047689 1.349144 7 N 7.604057 5.269167 5.338199 4.416123 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351246 9 N 9.344871 12.619550 13.023941 8.918964 10.073594 10 C 7.198115 5.800830 5.913711 3.990298 2.080796 11 C 6.559113 3.966588 5.036753 3.752896 1.344753 12 C 4.052502 3.005824 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900300 2.441639 3.831593 15 C 3.744789 3.803044 5.648894 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714952 6.302190 9.520447 4.940418 5.874494 18 C 2.541750 6.310326 8.754660 4.026181 5.293005 19 C 8.184145 11.505255 12.134864 7.886121 9.076836 20 C 3.979980 7.583740 9.424506 4.683724 5.987616 21 C 4.700482 8.667664 10.763186 5.996323 6.959434 22 C 6.075092 9.888166 11.540066 6.874743 7.861844 23 C 6.759628 10.151787 11.112560 6.676680 7.915309 24 C 6.290320 9.249853 9.821583 5.529563 7.076153 25 C 4.973021 7.936079 8.907319 4.400376 6.064997 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572778 28 C 7.602477 4.082177 1.346350 4.033659 4.571976 29 C 7.848388 3.620348 2.355913 4.946493 5.046135 30 C 6.926493 2.346925 3.614112 4.796913 4.628853 31 C 5.593853 1.355670 4.073099 3.684500 3.622597 32 H 7.992774 6.875039 6.525192 4.707905 3.122795 33 H 6.729569 3.346565 4.852729 4.245478 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236093 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214326 10.600178 6.001778 6.792885 37 H 4.426912 8.677569 11.295262 6.500028 7.202562 38 H 6.776694 10.749527 12.580628 7.893540 8.701436 39 H 7.115675 9.692850 9.658469 5.725134 7.416389 40 H 4.911199 7.321479 7.915215 3.567384 5.592491 41 H 6.561698 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008823 43 H 7.368383 2.559783 4.514116 5.766954 5.365679 44 H 4.108978 2.313021 6.127859 3.364892 2.072419 45 H 3.472621 3.844569 6.735675 2.717858 2.046436 46 H 4.221850 4.646650 5.538263 2.603948 5.144010 47 H 3.518537 4.379378 6.626884 3.933199 5.938421 48 H 4.646037 3.475291 4.927536 3.337751 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428065 6.389123 0.000000 9 N 9.080871 11.158353 7.616916 0.000000 10 C 1.321595 1.358164 5.708356 9.846222 0.000000 11 C 2.203407 1.322025 5.621222 11.238201 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268524 4.342276 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019266 5.690942 15 C 5.704374 6.833216 3.156388 10.327394 6.707127 16 C 4.710059 6.397469 1.304278 8.879969 5.967621 17 C 5.995466 8.000921 2.305009 7.760191 7.315936 18 C 5.206120 7.320018 1.376169 6.856137 6.510259 19 C 8.151357 10.288394 6.471241 1.163345 9.003636 20 C 5.573468 7.803254 2.454857 5.389480 6.795775 21 C 6.460431 8.717487 3.724409 4.831533 7.646234 22 C 7.173269 9.427680 4.867731 3.509034 8.248493 23 C 7.104920 9.308347 5.075075 2.592286 8.078853 24 C 6.306450 8.455328 4.238822 3.509326 7.274686 25 C 5.490338 7.664054 2.858257 4.832229 6.592905 26 C 3.957643 4.230538 4.394417 11.253339 4.541662 27 C 4.286514 4.257673 5.157166 11.402659 4.592833 28 C 5.350757 4.781421 6.512091 12.711651 5.403048 29 C 6.051409 5.254599 7.186046 13.809900 6.095265 30 C 5.823489 5.228219 6.663107 13.695453 6.055997 31 C 4.846498 4.735954 5.331370 12.482962 5.329609 32 H 2.100616 2.150657 6.333928 9.546142 1.081664 33 H 3.230938 2.150396 6.103613 12.181205 3.146720 34 H 3.242441 4.990797 1.872158 8.084276 4.356824 35 H 5.084436 6.085375 3.317765 10.924915 6.119031 36 H 6.859358 8.892606 3.348997 7.722078 8.169182 37 H 6.822579 9.040817 4.065996 5.637479 8.038264 38 H 7.993620 10.234026 5.828130 3.490046 9.040020 39 H 6.579091 8.604971 4.881073 3.490969 7.419532 40 H 5.108902 7.160899 2.511428 5.648299 6.178938 41 H 4.072653 4.328644 4.902458 10.587078 4.387740 42 H 6.988594 5.960190 8.262368 14.807794 6.902765 43 H 6.628589 5.918274 7.425753 14.614156 6.840135 44 H 3.262604 3.967651 4.052727 10.891574 4.125042 45 H 2.527132 4.201039 2.745382 9.134488 3.762446 46 H 5.590981 6.852750 2.959204 9.580339 6.575515 47 H 6.617593 7.836830 3.472904 10.541612 7.684863 48 H 6.029066 6.810070 4.157571 11.271065 6.880232 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732621 4.781335 3.914692 4.691860 18 C 6.619166 4.331641 4.226600 3.661971 4.345315 19 C 10.280016 8.883220 8.850714 8.889018 9.228095 20 C 7.320520 5.299248 5.225588 4.916120 5.463737 21 C 8.294834 6.323232 6.462146 6.129668 6.763790 22 C 9.166001 7.399239 7.522841 7.323900 7.872013 23 C 9.168622 7.597675 7.555122 7.514638 7.902953 24 C 8.297135 6.772463 6.532915 6.569593 6.831167 25 C 7.330942 5.582332 5.284272 5.209799 5.523564 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557221 3.558732 2.529371 3.631770 3.688144 28 C 4.185278 4.691552 3.804255 4.784201 4.697722 29 C 4.494316 5.048777 4.347008 5.135725 5.138223 30 C 4.200983 4.366717 3.844401 4.425719 4.666319 31 C 3.552318 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157570 6.595695 7.552474 33 H 1.080664 2.847656 3.526290 4.801458 5.821265 34 H 4.363940 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685931 5.840160 4.953271 5.697671 37 H 8.534438 6.468489 6.753695 6.299225 7.052522 38 H 9.997465 8.253919 8.482768 8.257871 8.857807 39 H 8.553742 7.242085 6.880412 7.045113 7.164649 40 H 6.797396 5.117036 4.578727 4.582204 4.736069 41 H 3.863142 3.802524 2.722930 3.875165 3.838189 42 H 5.318337 6.093921 5.431328 6.189489 6.109567 43 H 4.864534 5.049448 4.694522 5.099555 5.379721 44 H 2.728050 1.090511 2.193499 2.811298 4.225936 45 H 3.309931 1.091117 2.181709 2.753114 4.188103 46 H 5.988100 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129115 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830121 6.574572 11.406492 7.713098 32 H 6.758208 7.926012 7.030305 8.799305 7.104431 33 H 5.676931 7.564195 7.156227 11.192505 8.008396 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673439 3.409759 40 H 3.766929 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510055 8.765635 8.639023 13.542159 9.826067 44 H 3.359465 5.080254 4.953298 9.799773 6.063467 45 H 2.558973 3.872420 3.486081 8.044669 4.415517 46 H 2.756285 4.797809 4.168873 8.518048 5.050300 47 H 2.702954 4.532689 4.421025 9.433053 5.596885 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949291 7.849504 6.649627 27 C 8.627094 9.520721 9.268772 8.057573 6.989293 28 C 10.013392 10.905030 10.627664 9.395684 8.354494 29 C 10.780258 11.773032 11.622380 10.444189 9.319610 30 C 10.267466 11.363594 11.376932 10.291419 9.073727 31 C 8.911886 10.034659 10.110803 9.076646 7.824019 32 H 7.864001 8.295886 8.019378 7.269280 6.781691 33 H 9.012503 9.970228 10.029816 9.139158 8.090575 34 H 5.029992 5.920675 5.768064 4.661261 3.470916 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084695 41 H 8.174452 8.951751 8.568086 7.305823 6.341264 42 H 11.858829 12.839144 12.658992 11.460993 10.359966 43 H 11.003273 12.152280 12.248431 11.207976 9.956716 44 H 7.009053 8.164359 8.485002 7.726746 6.498023 45 H 5.334290 6.431842 6.740009 6.042416 4.861744 46 H 6.414794 7.393734 7.255771 6.089326 4.861998 47 H 6.811157 7.960481 8.092412 7.110147 5.798327 48 H 7.818127 8.910503 8.888991 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507799 5.412864 6.188475 6.973898 7.048316 33 H 3.029072 3.507930 3.875422 3.858522 3.417128 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272397 9.073492 10.446869 11.099650 10.461900 38 H 9.975345 10.539765 11.925061 12.764337 12.310603 39 H 8.075387 8.097063 9.379256 10.520249 10.510306 40 H 5.840377 6.067551 7.410604 8.422284 8.265231 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465142 5.683978 6.108593 5.413742 46 H 3.330045 3.685512 4.786136 5.491306 5.257800 47 H 4.009231 4.748970 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966962 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364425 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984712 4.935538 0.000000 35 H 2.822147 7.099985 4.714204 3.478505 0.000000 36 H 7.829291 8.731040 8.488447 5.171717 5.219331 37 H 9.082440 8.324447 9.186760 5.558885 6.815409 38 H 10.966881 9.044763 10.806499 6.942941 8.936763 39 H 9.374383 7.322377 9.420299 4.961569 8.060689 40 H 7.073824 6.434492 7.515103 2.703123 5.604240 41 H 3.371245 5.058006 4.092946 3.176184 4.531397 42 H 3.392061 7.731108 4.620586 6.934213 6.071460 43 H 2.137768 7.852813 3.940824 6.552823 4.572770 44 H 2.797187 5.163289 2.684558 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055516 46 H 4.260150 7.309918 6.158287 2.615799 3.063792 47 H 4.433394 8.529697 6.745950 3.862675 2.517371 48 H 3.079701 7.765103 5.621457 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732161 9.991810 7.243492 5.377651 42 H 11.087140 12.184174 13.834931 11.494825 9.443017 43 H 9.714824 11.114500 13.068581 11.478641 9.188308 44 H 5.966182 7.011672 8.965339 8.253340 6.074625 45 H 4.771195 5.428215 7.243913 6.627302 4.575064 46 H 5.814042 6.860934 8.424834 6.308794 3.967869 47 H 5.432707 7.011884 8.900532 7.515451 5.117092 48 H 6.732087 8.111672 9.907496 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509636 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455231 6.092837 4.758843 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844832 48 H 3.563051 5.188489 4.586297 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715938443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171879573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000020 -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 1525. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2770 368. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000201 -0.000003054 -0.000001850 2 9 -0.000000460 -0.000001613 -0.000000972 3 9 0.000002199 0.000002633 0.000001246 4 8 0.000000643 0.000000815 0.000000179 5 7 -0.000002265 0.000000949 0.000000769 6 7 -0.000001936 0.000001197 0.000001213 7 7 -0.000002868 0.000002079 0.000001861 8 7 0.000000376 -0.000000923 -0.000000639 9 7 0.000000059 0.000001977 0.000001166 10 6 -0.000002740 0.000002421 0.000002123 11 6 -0.000002361 0.000001071 0.000001178 12 6 -0.000001476 -0.000000491 -0.000000007 13 6 0.000000253 -0.000000067 -0.000000160 14 6 0.000000739 -0.000001321 -0.000000931 15 6 0.000002304 -0.000001031 -0.000001039 16 6 0.000000295 -0.000001681 -0.000001148 17 6 -0.000000433 -0.000002499 -0.000001661 18 6 0.000000046 -0.000001411 -0.000000786 19 6 0.000000321 0.000001294 0.000001038 20 6 0.000000031 -0.000000681 -0.000000362 21 6 -0.000000755 -0.000001000 -0.000000707 22 6 -0.000000620 -0.000000418 -0.000000135 23 6 -0.000000062 0.000000732 0.000000468 24 6 0.000000771 0.000001092 0.000000431 25 6 0.000000726 0.000000387 0.000000090 26 6 0.000000493 0.000000209 0.000000084 27 6 0.000001284 0.000001250 0.000000521 28 6 0.000001289 0.000001613 0.000000906 29 6 0.000001171 0.000000878 0.000000303 30 6 0.000000542 -0.000000235 -0.000000238 31 6 0.000000031 -0.000000469 -0.000000311 32 1 -0.000003003 0.000003061 0.000002471 33 1 -0.000002297 0.000000705 0.000000880 34 1 0.000000615 0.000000334 0.000000334 35 1 0.000000319 -0.000001968 -0.000001340 36 1 -0.000000631 -0.000003161 -0.000001871 37 1 -0.000001286 -0.000001875 -0.000000979 38 1 -0.000001225 -0.000000687 -0.000000195 39 1 0.000001384 0.000001897 0.000000986 40 1 0.000001311 0.000000708 0.000000197 41 1 0.000001447 0.000001847 0.000000925 42 1 0.000001356 0.000001155 0.000000514 43 1 0.000000138 -0.000000806 -0.000000535 44 1 -0.000001849 -0.000001013 -0.000000381 45 1 -0.000001710 -0.000000561 -0.000000033 46 1 0.000002718 -0.000000433 -0.000000771 47 1 0.000002717 -0.000001953 -0.000001737 48 1 0.000002602 -0.000000951 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000050 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 2.77D-11 DEPred=-1.46D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.38117522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.593972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476740 0.054008 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108410 10.875179 5.925185 7 7 0 2.701499 12.489251 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264636 11.912756 10 6 0 3.051153 11.699305 5.502496 11 6 0 1.454731 12.114442 4.224616 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211173 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251951 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926431 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024245 11.735315 5.973444 33 1 0 0.793847 12.501169 3.462048 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852003 10.484582 38 1 0 0.697515 5.832671 11.965098 39 1 0 3.163968 4.935000 8.549190 40 1 0 1.454678 5.937269 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542983 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763173 5.996311 6.959428 22 C 6.075093 9.888158 11.540052 6.874732 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249860 9.821589 5.529572 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065039 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848390 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992792 6.875017 6.525111 4.707906 3.122795 33 H 6.729543 3.346540 4.852769 4.245516 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214322 10.600180 6.001776 6.792884 37 H 4.426914 8.677551 11.295242 6.500009 7.202537 38 H 6.776696 10.749515 12.580608 7.893525 8.701424 39 H 7.115673 9.692863 9.658483 5.725150 7.416446 40 H 4.911195 7.321493 7.915235 3.567410 5.592553 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008799 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108956 2.313025 6.127859 3.364893 2.072417 45 H 3.472620 3.844578 6.735666 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080907 11.158410 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846280 0.000000 11 C 2.203407 1.322025 5.621240 11.238238 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995488 8.000929 2.305009 7.760191 7.315957 18 C 5.206147 7.320039 1.376169 6.856137 6.510290 19 C 8.151393 10.288449 6.471240 1.163345 9.003693 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460444 8.717496 3.724406 4.831534 7.646254 22 C 7.173286 9.427699 4.867728 3.509034 8.248521 23 C 7.104956 9.308396 5.075074 2.592286 8.078907 24 C 6.306504 8.455403 4.238822 3.509326 7.274763 25 C 5.490394 7.664123 2.858258 4.832229 6.592977 26 C 3.957614 4.230524 4.394417 11.253336 4.541635 27 C 4.286469 4.257658 5.157168 11.402653 4.592792 28 C 5.350704 4.781391 6.512092 12.711644 5.402993 29 C 6.051361 5.254558 7.186048 13.809895 6.095209 30 C 5.823452 5.228178 6.663108 13.695450 6.055951 31 C 4.846472 4.735925 5.331370 12.482960 5.329576 32 H 2.100616 2.150656 6.333962 9.546216 1.081664 33 H 3.230938 2.150395 6.103626 12.181237 3.146720 34 H 3.242448 4.990827 1.872160 8.084272 4.356844 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859381 8.892610 3.348997 7.722076 8.169203 37 H 6.822575 9.040801 4.065991 5.637480 8.038261 38 H 7.993626 10.234030 5.828127 3.490047 9.040034 39 H 6.579159 8.605070 4.881075 3.490968 7.419629 40 H 5.108975 7.160991 2.511432 5.648299 6.179030 41 H 4.072606 4.328643 4.902460 10.587071 4.387704 42 H 6.988543 5.960143 8.262370 14.807788 6.902704 43 H 6.628556 5.918228 7.425753 14.614153 6.840090 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852762 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029050 6.810065 4.157568 11.271058 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463735 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166004 7.399224 7.522830 7.323896 7.872012 23 C 9.168653 7.597674 7.555120 7.514636 7.902948 24 C 8.297191 6.772478 6.532922 6.569593 6.831157 25 C 7.330995 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185273 4.691546 3.804255 4.784205 4.697730 29 C 4.494299 5.048773 4.347008 5.135729 5.138231 30 C 4.200959 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552469 33 H 1.080664 2.847655 3.526307 4.801459 5.821276 34 H 4.363969 2.663330 1.921356 2.472350 3.049195 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534408 6.468456 6.753674 6.299218 7.052526 38 H 9.997454 8.253896 8.482752 8.257866 8.857809 39 H 8.553819 7.242111 6.880426 7.045115 7.164637 40 H 6.797471 5.117069 4.578747 4.582206 4.736055 41 H 3.863158 3.802518 2.722929 3.875169 3.838198 42 H 5.318317 6.093917 5.431328 6.189493 6.109575 43 H 4.864504 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524011 12.809452 9.495016 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758228 7.926044 7.030344 8.799378 7.104483 33 H 5.676929 7.564178 7.156228 11.192535 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639022 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520709 9.268768 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773020 11.622376 10.444196 9.319618 30 C 10.267454 11.363584 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864034 8.295929 8.019447 7.269371 6.781774 33 H 9.012489 9.970223 10.029841 9.139208 8.090622 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861760 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811165 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507766 5.412811 6.188406 6.973829 7.048262 33 H 3.029094 3.507968 3.875455 3.858537 3.417123 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491313 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364388 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428310 4.984730 4.935570 0.000000 35 H 2.822148 7.099982 4.714190 3.478508 0.000000 36 H 7.829288 8.731073 8.488424 5.171716 5.219332 37 H 9.082421 8.324458 9.186720 5.558868 6.815403 38 H 10.966866 9.044792 10.806479 6.942927 8.936758 39 H 9.374396 7.322488 9.420372 4.961582 8.060692 40 H 7.073840 6.434592 7.515173 2.703147 5.604243 41 H 3.371245 5.057956 4.092992 3.176182 4.531401 42 H 3.392061 7.731031 4.620597 6.934213 6.071464 43 H 2.137768 7.852760 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565126 45 H 4.096348 4.613395 3.793151 2.552762 3.055526 46 H 4.260151 7.309916 6.158309 2.615795 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079700 7.765085 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243507 5.377674 42 H 11.087141 12.184155 13.834913 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966161 7.011631 8.965310 8.253361 6.074648 45 H 4.771188 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424835 6.308778 3.967851 47 H 5.432718 7.011899 8.900542 7.515431 5.117068 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455239 6.092839 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911577 4.844840 48 H 3.563060 5.188498 4.586299 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717842138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173782750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.33D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000199 -0.000002992 -0.000001893 2 9 -0.000000562 -0.000001556 -0.000000856 3 9 0.000002018 0.000002654 0.000001364 4 8 0.000000616 0.000000688 0.000000543 5 7 -0.000001920 0.000000365 0.000000860 6 7 -0.000002508 0.000001644 0.000001488 7 7 -0.000002732 0.000002148 0.000002062 8 7 0.000000569 -0.000000875 -0.000000664 9 7 0.000000175 0.000001940 0.000001275 10 6 -0.000002665 0.000002306 0.000001642 11 6 -0.000002309 0.000001299 0.000001120 12 6 -0.000001399 -0.000000246 0.000000065 13 6 0.000000034 -0.000000266 -0.000000067 14 6 0.000000788 -0.000001279 -0.000001002 15 6 0.000002287 -0.000001251 -0.000001250 16 6 0.000000369 -0.000001538 -0.000001080 17 6 -0.000000313 -0.000002596 -0.000001483 18 6 -0.000000075 -0.000001377 -0.000000940 19 6 -0.000000049 0.000001438 0.000000752 20 6 0.000000023 -0.000000687 -0.000000505 21 6 -0.000000661 -0.000001125 -0.000000414 22 6 -0.000000775 -0.000000348 -0.000000117 23 6 0.000000208 0.000000642 0.000000377 24 6 0.000000827 0.000001076 0.000000616 25 6 0.000000802 0.000000419 0.000000122 26 6 0.000000507 0.000000160 -0.000000027 27 6 0.000001096 0.000001279 0.000000636 28 6 0.000001656 0.000001573 0.000000576 29 6 0.000001068 0.000000866 0.000000423 30 6 0.000000389 -0.000000185 -0.000000211 31 6 0.000000280 -0.000000575 -0.000000449 32 1 -0.000003038 0.000003019 0.000002506 33 1 -0.000002328 0.000000696 0.000000827 34 1 0.000000477 0.000000575 0.000000049 35 1 0.000000385 -0.000001983 -0.000001316 36 1 -0.000000751 -0.000003137 -0.000001909 37 1 -0.000001299 -0.000001914 -0.000000970 38 1 -0.000001242 -0.000000702 -0.000000228 39 1 0.000001368 0.000001936 0.000000962 40 1 0.000001340 0.000000691 0.000000216 41 1 0.000001465 0.000001850 0.000000910 42 1 0.000001382 0.000001158 0.000000466 43 1 0.000000178 -0.000000805 -0.000000544 44 1 -0.000001815 -0.000001022 -0.000000258 45 1 -0.000001703 -0.000000698 -0.000000134 46 1 0.000002705 -0.000000422 -0.000000758 47 1 0.000002737 -0.000001894 -0.000001710 48 1 0.000002593 -0.000000952 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000047 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= -4.09D-12 DEPred=-1.59D-11 R= 2.57D-01 Trust test= 2.57D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.09963321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13811 D30 0.94410 0.00000 0.00000 -0.00001 -0.00001 0.94409 D31 3.06642 -0.00000 0.00000 -0.00001 -0.00001 3.06640 D32 -1.10368 -0.00000 0.00000 -0.00001 -0.00001 -1.10369 D33 3.06502 0.00000 0.00000 -0.00001 -0.00001 3.06501 D34 -1.09585 -0.00000 0.00000 -0.00001 -0.00001 -1.09586 D35 1.01724 -0.00000 0.00000 -0.00001 -0.00001 1.01723 D36 -1.11995 0.00000 0.00000 -0.00001 -0.00001 -1.11996 D37 1.00236 -0.00000 0.00000 -0.00001 -0.00001 1.00235 D38 3.11545 -0.00000 0.00000 -0.00001 -0.00001 3.11545 D39 -1.04035 -0.00000 0.00000 -0.00000 -0.00000 -1.04035 D40 1.07900 -0.00000 0.00000 -0.00000 -0.00000 1.07900 D41 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D42 3.12869 0.00000 0.00000 0.00000 0.00000 3.12869 D43 -1.03514 0.00000 0.00000 0.00000 0.00000 -1.03514 D44 1.03102 0.00000 0.00000 0.00000 0.00000 1.03102 D45 1.03268 -0.00000 0.00000 -0.00000 -0.00000 1.03268 D46 -3.13116 -0.00000 0.00000 -0.00000 -0.00000 -3.13116 D47 -1.06499 -0.00000 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-0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.541231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463397 9.476726 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159724 5.095714 6 7 0 2.108398 10.875177 5.925215 7 7 0 2.701529 12.489223 4.454499 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051157 11.699288 5.502531 11 6 0 1.454762 12.114422 4.224616 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447252 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016170 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417446 10.052384 22 6 0 0.857293 5.853076 10.892010 23 6 0 2.034609 5.316327 10.349438 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915033 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323684 2.033165 28 6 0 1.350281 9.800750 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024240 11.735297 5.973496 33 1 0 0.793895 12.501144 3.462032 34 1 0 0.850296 7.942220 5.352174 35 1 0 -2.242560 8.956608 4.125286 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985712 6.851967 10.484578 38 1 0 0.697499 5.832640 11.965093 39 1 0 3.163993 4.935049 8.549194 40 1 0 1.454701 5.937312 7.061546 41 1 0 1.972475 8.706361 2.480773 42 1 0 0.542966 10.955975 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974819 11.057158 4.873906 45 1 0 -0.276672 10.078846 6.177616 46 1 0 -0.498256 6.482902 3.650940 47 1 0 -2.273623 6.494580 3.601255 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858398 5.491498 2.827684 0.000000 6 N 5.917563 5.159565 6.045903 3.047687 1.349144 7 N 7.604054 5.269162 5.338194 4.416128 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619550 13.023939 8.918964 10.073600 10 C 7.198116 5.800825 5.913698 3.990299 2.080796 11 C 6.559109 3.966583 5.036754 3.752902 1.344753 12 C 4.052499 3.005825 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293007 19 C 8.184145 11.505255 12.134863 7.886121 9.076842 20 C 3.979980 7.583739 9.424506 4.683724 5.987618 21 C 4.700482 8.667661 10.763183 5.996320 6.959431 22 C 6.075093 9.888164 11.540063 6.874740 7.861842 23 C 6.759628 10.151787 11.112559 6.676679 7.915314 24 C 6.290320 9.249855 9.821585 5.529566 7.076163 25 C 4.973020 7.936081 8.907322 4.400379 6.065008 26 C 5.254783 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628849 31 C 5.593851 1.355670 4.073099 3.684500 3.622593 32 H 7.992776 6.875034 6.525175 4.707905 3.122795 33 H 6.729562 3.346560 4.852739 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792883 37 H 4.426912 8.677564 11.295257 6.500023 7.202553 38 H 6.776694 10.749524 12.580623 7.893536 8.701431 39 H 7.115675 9.692854 9.658474 5.725139 7.416404 40 H 4.911198 7.321483 7.915221 3.567392 5.592507 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368382 2.559783 4.514116 5.766954 5.365674 44 H 4.108972 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844570 6.735673 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603947 5.144011 47 H 3.518541 4.379377 6.626887 3.933199 5.938421 48 H 4.646039 3.475291 4.927539 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428070 6.389129 0.000000 9 N 9.080879 11.158366 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846235 0.000000 11 C 2.203407 1.322025 5.621226 11.238210 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932652 4.233658 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710062 6.397471 1.304278 8.879969 5.967624 17 C 5.995470 8.000921 2.305009 7.760191 7.315939 18 C 5.206125 7.320022 1.376169 6.856137 6.510265 19 C 8.151365 10.288406 6.471241 1.163345 9.003649 20 C 5.573474 7.803260 2.454857 5.389480 6.795783 21 C 6.460432 8.717487 3.724408 4.831533 7.646236 22 C 7.173271 9.427683 4.867730 3.509034 8.248497 23 C 7.104928 9.308358 5.075075 2.592286 8.078865 24 C 6.306463 8.455346 4.238822 3.509326 7.274704 25 C 5.490352 7.664070 2.858257 4.832229 6.592922 26 C 3.957637 4.230535 4.394417 11.253339 4.541656 27 C 4.286505 4.257670 5.157167 11.402658 4.592824 28 C 5.350745 4.781415 6.512091 12.711650 5.403036 29 C 6.051399 5.254591 7.186047 13.809900 6.095253 30 C 5.823481 5.228211 6.663107 13.695453 6.055988 31 C 4.846493 4.735948 5.331370 12.482962 5.329602 32 H 2.100616 2.150656 6.333935 9.546158 1.081663 33 H 3.230938 2.150396 6.103616 12.181212 3.146720 34 H 3.242443 4.990804 1.872158 8.084275 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859361 8.892605 3.348997 7.722078 8.169185 37 H 6.822575 9.040810 4.065994 5.637479 8.038260 38 H 7.993619 10.234024 5.828130 3.490046 9.040020 39 H 6.579109 8.604996 4.881073 3.490969 7.419556 40 H 5.108922 7.160923 2.511429 5.648299 6.178961 41 H 4.072643 4.328644 4.902458 10.587077 4.387732 42 H 6.988583 5.960181 8.262369 14.807793 6.902752 43 H 6.628582 5.918264 7.425753 14.614156 6.840126 44 H 3.262605 3.967649 4.052726 10.891574 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590980 6.852753 2.959202 9.580336 6.575515 47 H 6.617593 7.836831 3.472903 10.541610 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691861 18 C 6.619168 4.331639 4.226599 3.661971 4.345315 19 C 10.280024 8.883221 8.850714 8.889018 9.228093 20 C 7.320524 5.299247 5.225587 4.916119 5.463736 21 C 8.294832 6.323226 6.462143 6.129667 6.763791 22 C 9.166000 7.399234 7.522838 7.323899 7.872013 23 C 9.168629 7.597675 7.555122 7.514637 7.902952 24 C 8.297149 6.772467 6.532918 6.569593 6.831164 25 C 7.330955 5.582337 5.284275 5.209799 5.523561 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557223 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138225 30 C 4.200978 4.366716 3.844401 4.425720 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801459 5.821268 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685927 5.840159 4.953271 5.697673 37 H 8.534428 6.468480 6.753689 6.299223 7.052523 38 H 9.997460 8.253913 8.482764 8.257869 8.857808 39 H 8.553762 7.242092 6.880416 7.045114 7.164646 40 H 6.797415 5.117045 4.578733 4.582205 4.736065 41 H 3.863146 3.802523 2.722930 3.875166 3.838191 42 H 5.318333 6.093920 5.431328 6.189490 6.109569 43 H 4.864528 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988104 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713098 32 H 6.758212 7.926018 7.030312 8.799321 7.104442 33 H 5.676931 7.564190 7.156227 11.192512 8.008398 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359462 5.080248 4.953295 9.799772 6.063465 45 H 2.558974 3.872418 3.486080 8.044668 4.415516 46 H 2.756285 4.797810 4.168873 8.518046 5.050299 47 H 2.702954 4.532692 4.421026 9.433052 5.596885 48 H 3.435156 5.726854 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849506 6.649629 27 C 8.627091 9.520718 9.268772 8.057576 6.989296 28 C 10.013389 10.905027 10.627664 9.395687 8.354497 29 C 10.780255 11.773029 11.622379 10.444192 9.319613 30 C 10.267463 11.363591 11.376932 10.291421 9.073729 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.864006 8.295893 8.019393 7.269302 6.781711 33 H 9.012498 9.970226 10.029822 9.139171 8.090587 34 H 5.029989 5.920672 5.768063 4.661263 3.470919 35 H 6.797942 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568085 7.305825 6.341267 42 H 11.858826 12.839141 12.658992 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956718 44 H 7.009046 8.164354 8.485001 7.726749 6.498026 45 H 5.334284 6.431837 6.740008 6.042420 4.861748 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811159 7.960482 8.092411 7.110143 5.798323 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188460 6.973883 7.048304 33 H 3.029078 3.507939 3.875430 3.858526 3.417128 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272391 9.073487 10.446863 11.099645 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310599 39 H 8.075391 8.097067 9.379261 10.520254 10.510310 40 H 5.840383 6.067558 7.410610 8.422290 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207609 3.966965 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984716 4.935545 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829290 8.731045 8.488441 5.171716 5.219331 37 H 9.082434 8.324445 9.186749 5.558880 6.815407 38 H 10.966877 9.044766 10.806493 6.942937 8.936762 39 H 9.374387 7.322405 9.420318 4.961573 8.060690 40 H 7.073829 6.434517 7.515122 2.703130 5.604241 41 H 3.371245 5.057995 4.092957 3.176184 4.531398 42 H 3.392061 7.731091 4.620589 6.934213 6.071461 43 H 2.137768 7.852801 3.940820 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565133 45 H 4.096346 4.613387 3.793156 2.552760 3.055518 46 H 4.260151 7.309917 6.158293 2.615798 3.063792 47 H 4.433394 8.529697 6.745951 3.862674 2.517371 48 H 3.079701 7.765099 5.621461 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991805 7.243497 5.377658 42 H 11.087140 12.184169 13.834926 11.494830 9.443023 43 H 9.714823 11.114494 13.068577 11.478645 9.188313 44 H 5.966176 7.011661 8.965331 8.253346 6.074632 45 H 4.771191 5.428205 7.243906 6.627308 4.575073 46 H 5.814044 6.860935 8.424834 6.308789 3.967864 47 H 5.432711 7.011888 8.900535 7.515445 5.117085 48 H 6.732088 8.111672 9.907496 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455233 6.092839 4.758841 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844834 48 H 3.563053 5.188492 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716301411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172242441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000016 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000236 -0.000003029 -0.000001887 2 9 -0.000000458 -0.000001608 -0.000000974 3 9 0.000002193 0.000002630 0.000001248 4 8 0.000000631 0.000000811 0.000000239 5 7 -0.000002081 0.000001008 0.000000799 6 7 -0.000002071 0.000001224 0.000001176 7 7 -0.000002924 0.000002213 0.000001774 8 7 0.000000322 -0.000000905 -0.000000639 9 7 0.000000086 0.000001965 0.000001190 10 6 -0.000002751 0.000002277 0.000002204 11 6 -0.000002458 0.000000966 0.000001135 12 6 -0.000001437 -0.000000423 0.000000014 13 6 0.000000190 -0.000000083 -0.000000183 14 6 0.000000743 -0.000001295 -0.000000931 15 6 0.000002301 -0.000001064 -0.000001071 16 6 0.000000377 -0.000001695 -0.000001107 17 6 -0.000000393 -0.000002524 -0.000001621 18 6 0.000000102 -0.000001403 -0.000000856 19 6 0.000000206 0.000001350 0.000000946 20 6 0.000000028 -0.000000679 -0.000000411 21 6 -0.000000714 -0.000001034 -0.000000656 22 6 -0.000000598 -0.000000426 -0.000000139 23 6 -0.000000024 0.000000721 0.000000452 24 6 0.000000764 0.000001090 0.000000500 25 6 0.000000732 0.000000392 0.000000120 26 6 0.000000515 0.000000203 0.000000062 27 6 0.000001216 0.000001258 0.000000578 28 6 0.000001333 0.000001604 0.000000871 29 6 0.000001168 0.000000878 0.000000298 30 6 0.000000494 -0.000000224 -0.000000211 31 6 0.000000085 -0.000000503 -0.000000299 32 1 -0.000002954 0.000003071 0.000002494 33 1 -0.000002252 0.000000696 0.000000908 34 1 0.000000606 0.000000367 0.000000288 35 1 0.000000335 -0.000001980 -0.000001333 36 1 -0.000000672 -0.000003160 -0.000001853 37 1 -0.000001302 -0.000001878 -0.000000970 38 1 -0.000001229 -0.000000690 -0.000000215 39 1 0.000001374 0.000001909 0.000000985 40 1 0.000001318 0.000000706 0.000000202 41 1 0.000001450 0.000001849 0.000000916 42 1 0.000001360 0.000001157 0.000000502 43 1 0.000000142 -0.000000802 -0.000000542 44 1 -0.000001836 -0.000001025 -0.000000353 45 1 -0.000001708 -0.000000583 -0.000000062 46 1 0.000002711 -0.000000429 -0.000000771 47 1 0.000002719 -0.000001947 -0.000001734 48 1 0.000002600 -0.000000954 -0.000001085 ------------------------------------------------------------------- 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 0.000000170 RMS 0.000000039 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= 7.28D-12 DEPred=-9.54D-12 R=-7.63D-01 Trust test=-7.63D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.44198800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55480 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 0.00000 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3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.908456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824239 3 9 0 2.463413 9.476739 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083135 11.159729 5.095708 6 7 0 2.108408 10.875179 5.925188 7 7 0 2.701501 12.489249 4.454483 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502500 11 6 0 1.454734 12.114440 4.224616 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417463 10.052387 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351329 8.964667 25 6 0 1.295237 5.915008 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203453 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128340 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735314 5.973449 33 1 0 0.793852 12.501166 3.462047 34 1 0 0.850299 7.942214 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985695 6.852001 10.484582 38 1 0 0.697514 5.832669 11.965097 39 1 0 3.163970 4.935003 8.549190 40 1 0 1.454679 5.937272 7.061542 41 1 0 1.972484 8.706367 2.480782 42 1 0 0.542981 10.955983 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491483 2.827691 0.000000 6 N 5.917574 5.159557 6.045862 3.047681 1.349144 7 N 7.604052 5.269143 5.338175 4.416146 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619550 13.023934 8.918962 10.073616 10 C 7.198123 5.800811 5.913656 3.990305 2.080796 11 C 6.559100 3.966567 5.036754 3.752922 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184145 11.505255 12.134858 7.886120 9.076857 20 C 3.979980 7.583738 9.424505 4.683723 5.987629 21 C 4.700483 8.667654 10.763174 5.996312 6.959428 22 C 6.075093 9.888158 11.540053 6.874733 7.861843 23 C 6.759627 10.151787 11.112556 6.676678 7.915328 24 C 6.290319 9.249860 9.821589 5.529572 7.076192 25 C 4.973019 7.936086 8.907327 4.400387 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033658 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622583 32 H 7.992789 6.875019 6.525118 4.707907 3.122795 33 H 6.729543 3.346542 4.852766 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236108 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001776 6.792883 37 H 4.426913 8.677552 11.295243 6.500010 7.202537 38 H 6.776695 10.749515 12.580610 7.893525 8.701424 39 H 7.115673 9.692863 9.658484 5.725150 7.416443 40 H 4.911195 7.321493 7.915235 3.567409 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887209 4.508559 2.599714 5.991348 6.008801 43 H 7.368380 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313025 6.127860 3.364893 2.072417 45 H 3.472619 3.844578 6.735667 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603946 5.144014 47 H 3.518548 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927547 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080904 11.158407 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846277 0.000000 11 C 2.203407 1.322025 5.621238 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995486 8.000927 2.305009 7.760191 7.315955 18 C 5.206144 7.320038 1.376169 6.856137 6.510287 19 C 8.151391 10.288445 6.471240 1.163345 9.003689 20 C 5.573497 7.803284 2.454857 5.389480 6.795812 21 C 6.460442 8.717495 3.724406 4.831534 7.646251 22 C 7.173284 9.427697 4.867729 3.509034 8.248518 23 C 7.104954 9.308393 5.075074 2.592286 8.078903 24 C 6.306501 8.455398 4.238822 3.509326 7.274758 25 C 5.490390 7.664119 2.858258 4.832229 6.592973 26 C 3.957616 4.230526 4.394417 11.253336 4.541637 27 C 4.286472 4.257660 5.157167 11.402654 4.592795 28 C 5.350708 4.781394 6.512092 12.711645 5.402998 29 C 6.051365 5.254561 7.186048 13.809896 6.095214 30 C 5.823455 5.228181 6.663108 13.695451 6.055955 31 C 4.846474 4.735927 5.331370 12.482960 5.329579 32 H 2.100616 2.150656 6.333960 9.546211 1.081664 33 H 3.230938 2.150396 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859378 8.892609 3.348997 7.722076 8.169201 37 H 6.822573 9.040800 4.065991 5.637480 8.038260 38 H 7.993624 10.234029 5.828127 3.490047 9.040032 39 H 6.579156 8.605065 4.881075 3.490968 7.419624 40 H 5.108972 7.160987 2.511432 5.648299 6.179025 41 H 4.072610 4.328644 4.902459 10.587072 4.387707 42 H 6.988547 5.960147 8.262370 14.807789 6.902709 43 H 6.628559 5.918231 7.425753 14.614154 6.840094 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527142 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029051 6.810066 4.157568 11.271058 6.880220 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691864 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280049 8.883221 8.850712 8.889016 9.228089 20 C 7.320537 5.299246 5.225586 4.916118 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597674 7.555120 7.514636 7.902948 24 C 8.297188 6.772477 6.532922 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558728 2.529371 3.631774 3.688151 28 C 4.185274 4.691547 3.804255 4.784204 4.697730 29 C 4.494300 5.048774 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526305 4.801459 5.821275 34 H 4.363967 2.663329 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534409 6.468457 6.753675 6.299218 7.052526 38 H 9.997454 8.253897 8.482753 8.257866 8.857809 39 H 8.553815 7.242110 6.880426 7.045115 7.164638 40 H 6.797467 5.117067 4.578747 4.582207 4.736056 41 H 3.863157 3.802518 2.722929 3.875169 3.838197 42 H 5.318319 6.093917 5.431328 6.189493 6.109575 43 H 4.864506 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830118 6.574570 11.406490 7.713096 32 H 6.758226 7.926041 7.030341 8.799373 7.104479 33 H 5.676929 7.564178 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359455 5.080235 4.953285 9.799769 6.063458 45 H 2.558978 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989302 28 C 10.013380 10.905018 10.627660 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291426 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864031 8.295925 8.019442 7.269365 6.781769 33 H 9.012489 9.970223 10.029839 9.139205 8.090619 34 H 5.029982 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568082 7.305830 6.341273 42 H 11.858817 12.839132 12.658989 11.461000 10.359974 43 H 11.003263 12.152271 12.248428 11.207982 9.956723 44 H 7.009029 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042427 4.861759 46 H 6.414794 7.393733 7.255764 6.089315 4.861987 47 H 6.811164 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910501 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507769 5.412816 6.188411 6.973835 7.048267 33 H 3.029092 3.507965 3.875453 3.858536 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199506 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310588 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364391 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984729 4.935568 0.000000 35 H 2.822147 7.099983 4.714191 3.478507 0.000000 36 H 7.829288 8.731069 8.488425 5.171716 5.219332 37 H 9.082421 8.324455 9.186722 5.558869 6.815403 38 H 10.966866 9.044788 10.806480 6.942928 8.936758 39 H 9.374396 7.322483 9.420368 4.961582 8.060692 40 H 7.073840 6.434587 7.515170 2.703146 5.604243 41 H 3.371245 5.057961 4.092989 3.176182 4.531401 42 H 3.392061 7.731037 4.620597 6.934213 6.071463 43 H 2.137768 7.852764 3.940806 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433395 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765087 5.621468 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991792 7.243507 5.377673 42 H 11.087140 12.184155 13.834914 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966162 7.011633 8.965311 8.253360 6.074648 45 H 4.771188 5.428181 7.243888 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308779 3.967851 47 H 5.432718 7.011898 8.900541 7.515432 5.117069 48 H 6.732092 8.111673 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717791003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173731656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000015 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 4.33D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1622 112. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000235 -0.000002988 -0.000001900 2 9 -0.000000529 -0.000001561 -0.000000875 3 9 0.000002053 0.000002646 0.000001338 4 8 0.000000621 0.000000698 0.000000502 5 7 -0.000001915 0.000000434 0.000000805 6 7 -0.000002445 0.000001661 0.000001441 7 7 -0.000002748 0.000002177 0.000001885 8 7 0.000000480 -0.000000864 -0.000000622 9 7 0.000000116 0.000001969 0.000001221 10 6 -0.000002709 0.000002214 0.000001843 11 6 -0.000002363 0.000001261 0.000001217 12 6 -0.000001388 -0.000000284 0.000000045 13 6 0.000000046 -0.000000229 -0.000000096 14 6 0.000000777 -0.000001271 -0.000000993 15 6 0.000002291 -0.000001214 -0.000001220 16 6 0.000000423 -0.000001594 -0.000001076 17 6 -0.000000301 -0.000002597 -0.000001487 18 6 -0.000000006 -0.000001389 -0.000000963 19 6 0.000000219 0.000001291 0.000000983 20 6 0.000000013 -0.000000684 -0.000000486 21 6 -0.000000681 -0.000001100 -0.000000512 22 6 -0.000000878 -0.000000304 -0.000000071 23 6 0.000000096 0.000000699 0.000000326 24 6 0.000000828 0.000001094 0.000000439 25 6 0.000000739 0.000000443 0.000000125 26 6 0.000000503 0.000000163 -0.000000013 27 6 0.000001114 0.000001275 0.000000630 28 6 0.000001596 0.000001576 0.000000632 29 6 0.000001088 0.000000871 0.000000389 30 6 0.000000400 -0.000000188 -0.000000205 31 6 0.000000237 -0.000000569 -0.000000416 32 1 -0.000003016 0.000003043 0.000002494 33 1 -0.000002301 0.000000697 0.000000835 34 1 0.000000505 0.000000539 0.000000090 35 1 0.000000378 -0.000001983 -0.000001320 36 1 -0.000000741 -0.000003141 -0.000001903 37 1 -0.000001292 -0.000001924 -0.000000968 38 1 -0.000001231 -0.000000718 -0.000000201 39 1 0.000001400 0.000001927 0.000000978 40 1 0.000001347 0.000000698 0.000000228 41 1 0.000001464 0.000001850 0.000000907 42 1 0.000001377 0.000001157 0.000000473 43 1 0.000000174 -0.000000804 -0.000000544 44 1 -0.000001828 -0.000001018 -0.000000276 45 1 -0.000001705 -0.000000676 -0.000000129 46 1 0.000002705 -0.000000424 -0.000000761 47 1 0.000002732 -0.000001905 -0.000001714 48 1 0.000002594 -0.000000954 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000041 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= 6.82D-12 DEPred=-7.91D-12 R=-8.63D-01 Trust test=-8.63D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.29710244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-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 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.199908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706138 2 9 0 -2.014575 10.796685 2.824241 3 9 0 2.463393 9.476722 0.053989 4 8 0 1.049183 8.394205 4.507035 5 7 0 1.083143 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925221 7 7 0 2.701535 12.489217 4.454502 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815046 4.264654 11.912759 10 6 0 3.051158 11.699284 5.502538 11 6 0 1.454768 12.114417 4.224616 12 6 0 -0.144500 10.404042 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321927 4.372470 15 6 0 -1.376579 7.099664 3.447252 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736829 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089852 6.417441 10.052383 22 6 0 0.857290 5.853072 10.892010 23 6 0 2.034610 5.316329 10.349438 24 6 0 2.251971 5.351365 8.964670 25 6 0 1.295254 5.915040 8.134226 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203442 9.323683 2.033164 28 6 0 1.350278 9.800748 0.738563 29 6 0 0.393803 10.599930 0.128331 30 6 0 -0.749701 10.926431 0.851598 31 6 0 -0.894282 10.448271 2.144982 32 1 0 4.024240 11.735293 5.973506 33 1 0 0.793905 12.501138 3.462028 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104299 8.979495 37 1 0 -0.985718 6.851956 10.484576 38 1 0 0.697494 5.832631 11.965092 39 1 0 3.164000 4.935062 8.549195 40 1 0 1.454707 5.937323 7.061547 41 1 0 1.972473 8.706360 2.480770 42 1 0 0.542962 10.955973 -0.885307 43 1 0 -1.530239 11.547967 0.425598 44 1 0 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6.302190 9.520447 4.940418 5.874493 18 C 2.541750 6.310325 8.754661 4.026181 5.293006 19 C 8.184145 11.505256 12.134864 7.886122 9.076838 20 C 3.979980 7.583740 9.424506 4.683724 5.987616 21 C 4.700482 8.667663 10.763185 5.996322 6.959433 22 C 6.075092 9.888165 11.540065 6.874742 7.861843 23 C 6.759628 10.151787 11.112560 6.676680 7.915310 24 C 6.290320 9.249854 9.821584 5.529564 7.076156 25 C 4.973021 7.936079 8.907320 4.400377 6.065000 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572777 28 C 7.602477 4.082177 1.346350 4.033659 4.571974 29 C 7.848388 3.620348 2.355913 4.946493 5.046133 30 C 6.926493 2.346925 3.614112 4.796913 4.628852 31 C 5.593852 1.355670 4.073099 3.684500 3.622596 32 H 7.992774 6.875037 6.525187 4.707905 3.122795 33 H 6.729567 3.346564 4.852732 4.245481 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236094 35 H 2.858916 2.265077 6.244355 3.361191 4.105574 36 H 2.451071 7.214325 10.600178 6.001778 6.792884 37 H 4.426912 8.677567 11.295260 6.500027 7.202559 38 H 6.776694 10.749526 12.580627 7.893539 8.701435 39 H 7.115675 9.692851 9.658471 5.725136 7.416394 40 H 4.911198 7.321480 7.915217 3.567386 5.592496 41 H 6.561699 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008821 43 H 7.368382 2.559783 4.514116 5.766954 5.365678 44 H 4.108976 2.313021 6.127859 3.364892 2.072418 45 H 3.472620 3.844569 6.735675 2.717858 2.046436 46 H 4.221851 4.646650 5.538264 2.603948 5.144010 47 H 3.518538 4.379378 6.626884 3.933199 5.938421 48 H 4.646038 3.475291 4.927537 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428066 6.389125 0.000000 9 N 9.080874 11.158357 7.616916 0.000000 10 C 1.321595 1.358164 5.708358 9.846227 0.000000 11 C 2.203407 1.322025 5.621223 11.238204 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268524 4.342277 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019267 5.690942 15 C 5.704373 6.833216 3.156388 10.327394 6.707127 16 C 4.710060 6.397469 1.304278 8.879970 5.967622 17 C 5.995467 8.000921 2.305009 7.760192 7.315937 18 C 5.206121 7.320019 1.376169 6.856138 6.510261 19 C 8.151360 10.288398 6.471242 1.163345 9.003640 20 C 5.573470 7.803255 2.454857 5.389481 6.795777 21 C 6.460431 8.717487 3.724409 4.831534 7.646235 22 C 7.173269 9.427681 4.867731 3.509034 8.248494 23 C 7.104923 9.308350 5.075075 2.592286 8.078857 24 C 6.306454 8.455333 4.238822 3.509326 7.274691 25 C 5.490342 7.664059 2.858257 4.832229 6.592910 26 C 3.957642 4.230537 4.394417 11.253340 4.541660 27 C 4.286512 4.257672 5.157166 11.402659 4.592830 28 C 5.350754 4.781419 6.512091 12.711651 5.403045 29 C 6.051407 5.254597 7.186047 13.809901 6.095262 30 C 5.823486 5.228217 6.663107 13.695454 6.055995 31 C 4.846497 4.735952 5.331370 12.482963 5.329607 32 H 2.100616 2.150657 6.333930 9.546147 1.081664 33 H 3.230938 2.150396 6.103614 12.181207 3.146720 34 H 3.242441 4.990799 1.872158 8.084276 4.356825 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859359 8.892606 3.348997 7.722078 8.169183 37 H 6.822578 9.040815 4.065995 5.637479 8.038262 38 H 7.993620 10.234026 5.828130 3.490046 9.040020 39 H 6.579096 8.604978 4.881073 3.490969 7.419539 40 H 5.108908 7.160906 2.511429 5.648299 6.178945 41 H 4.072651 4.328644 4.902458 10.587078 4.387737 42 H 6.988591 5.960187 8.262368 14.807794 6.902762 43 H 6.628587 5.918271 7.425753 14.614157 6.840133 44 H 3.262604 3.967650 4.052727 10.891574 4.125043 45 H 2.527133 4.201039 2.745382 9.134489 3.762447 46 H 5.590981 6.852751 2.959203 9.580339 6.575515 47 H 6.617593 7.836830 3.472904 10.541612 7.684863 48 H 6.029065 6.810070 4.157571 11.271065 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732621 4.781335 3.914692 4.691860 18 C 6.619167 4.331640 4.226599 3.661971 4.345315 19 C 10.280019 8.883221 8.850714 8.889018 9.228095 20 C 7.320521 5.299248 5.225588 4.916120 5.463737 21 C 8.294833 6.323230 6.462145 6.129667 6.763790 22 C 9.166000 7.399237 7.522840 7.323899 7.872013 23 C 9.168624 7.597675 7.555122 7.514638 7.902953 24 C 8.297139 6.772464 6.532916 6.569593 6.831166 25 C 7.330946 5.582334 5.284273 5.209799 5.523563 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558732 2.529371 3.631770 3.688145 28 C 4.185278 4.691552 3.804255 4.784201 4.697722 29 C 4.494315 5.048777 4.347008 5.135726 5.138224 30 C 4.200981 4.366716 3.844401 4.425719 4.666319 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526291 4.801458 5.821266 34 H 4.363942 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081000 5.685930 5.840160 4.953271 5.697672 37 H 8.534434 6.468486 6.753693 6.299224 7.052522 38 H 9.997463 8.253917 8.482767 8.257870 8.857808 39 H 8.553748 7.242087 6.880414 7.045113 7.164648 40 H 6.797402 5.117039 4.578729 4.582204 4.736068 41 H 3.863143 3.802523 2.722930 3.875165 3.838190 42 H 5.318336 6.093921 5.431328 6.189490 6.109568 43 H 4.864532 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753114 4.188103 46 H 5.988102 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758209 7.926014 7.030307 8.799310 7.104434 33 H 5.676931 7.564193 7.156227 11.192508 8.008396 34 H 2.412849 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765635 8.639023 13.542160 9.826067 44 H 3.359465 5.080252 4.953297 9.799773 6.063467 45 H 2.558973 3.872419 3.486081 8.044669 4.415517 46 H 2.756285 4.797809 4.168873 8.518048 5.050299 47 H 2.702954 4.532690 4.421025 9.433054 5.596885 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999724 8.949291 7.849505 6.649628 27 C 8.627093 9.520720 9.268772 8.057574 6.989294 28 C 10.013391 10.905030 10.627664 9.395685 8.354495 29 C 10.780257 11.773031 11.622380 10.444190 9.319611 30 C 10.267465 11.363593 11.376932 10.291420 9.073728 31 C 8.911885 10.034658 10.110803 9.076646 7.824020 32 H 7.864002 8.295888 8.019383 7.269287 6.781697 33 H 9.012501 9.970227 10.029818 9.139162 8.090579 34 H 5.029991 5.920674 5.768064 4.661262 3.470917 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174451 8.951750 8.568086 7.305824 6.341265 42 H 11.858828 12.839143 12.658992 11.460994 10.359967 43 H 11.003272 12.152279 12.248431 11.207976 9.956717 44 H 7.009051 8.164358 8.485002 7.726747 6.498023 45 H 5.334288 6.431840 6.740009 6.042417 4.861745 46 H 6.414794 7.393734 7.255770 6.089325 4.861997 47 H 6.811158 7.960481 8.092412 7.110146 5.798326 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507797 5.412861 6.188471 6.973894 7.048313 33 H 3.029074 3.507933 3.875425 3.858524 3.417128 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099649 10.461898 38 H 9.975344 10.539764 11.925059 12.764336 12.310602 39 H 8.075388 8.097064 9.379258 10.520251 10.510307 40 H 5.840379 6.067553 7.410606 8.422286 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364423 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984713 4.935540 0.000000 35 H 2.822147 7.099984 4.714203 3.478505 0.000000 36 H 7.829290 8.731041 8.488445 5.171717 5.219331 37 H 9.082438 8.324446 9.186757 5.558884 6.815408 38 H 10.966880 9.044764 10.806497 6.942940 8.936762 39 H 9.374384 7.322386 9.420305 4.961571 8.060690 40 H 7.073826 6.434499 7.515109 2.703125 5.604240 41 H 3.371245 5.058003 4.092949 3.176184 4.531397 42 H 3.392061 7.731103 4.620587 6.934213 6.071461 43 H 2.137768 7.852809 3.940823 6.552823 4.572770 44 H 2.797187 5.163289 2.684557 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055517 46 H 4.260151 7.309918 6.158288 2.615799 3.063792 47 H 4.433394 8.529697 6.745950 3.862675 2.517371 48 H 3.079701 7.765102 5.621458 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991809 7.243494 5.377653 42 H 11.087140 12.184173 13.834929 11.494827 9.443019 43 H 9.714824 11.114498 13.068580 11.478642 9.188310 44 H 5.966181 7.011668 8.965337 8.253342 6.074627 45 H 4.771194 5.428212 7.243911 6.627304 4.575067 46 H 5.814042 6.860934 8.424834 6.308792 3.967868 47 H 5.432708 7.011885 8.900533 7.515449 5.117090 48 H 6.732087 8.111672 9.907496 8.018164 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509636 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523856 6.455231 6.092838 4.758842 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844833 48 H 3.563052 5.188490 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715727031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171668138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -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 365. 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 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000203 -0.000003053 -0.000001857 2 9 -0.000000466 -0.000001613 -0.000000970 3 9 0.000002193 0.000002632 0.000001249 4 8 0.000000636 0.000000813 0.000000203 5 7 -0.000002233 0.000000968 0.000000798 6 7 -0.000001975 0.000001192 0.000001186 7 7 -0.000002882 0.000002135 0.000001871 8 7 0.000000375 -0.000000919 -0.000000658 9 7 0.000000088 0.000001962 0.000001192 10 6 -0.000002736 0.000002389 0.000002127 11 6 -0.000002367 0.000001013 0.000001139 12 6 -0.000001467 -0.000000462 0.000000009 13 6 0.000000246 -0.000000072 -0.000000160 14 6 0.000000734 -0.000001319 -0.000000932 15 6 0.000002305 -0.000001045 -0.000001051 16 6 0.000000312 -0.000001668 -0.000001148 17 6 -0.000000441 -0.000002502 -0.000001642 18 6 0.000000042 -0.000001399 -0.000000812 19 6 0.000000121 0.000001407 0.000000863 20 6 0.000000037 -0.000000687 -0.000000366 21 6 -0.000000719 -0.000001025 -0.000000660 22 6 -0.000000501 -0.000000477 -0.000000168 23 6 -0.000000027 0.000000717 0.000000482 24 6 0.000000772 0.000001079 0.000000584 25 6 0.000000761 0.000000369 0.000000118 26 6 0.000000501 0.000000212 0.000000076 27 6 0.000001261 0.000001254 0.000000537 28 6 0.000001310 0.000001609 0.000000892 29 6 0.000001164 0.000000877 0.000000307 30 6 0.000000528 -0.000000232 -0.000000233 31 6 0.000000057 -0.000000478 -0.000000311 32 1 -0.000002997 0.000003063 0.000002476 33 1 -0.000002288 0.000000701 0.000000884 34 1 0.000000611 0.000000347 0.000000315 35 1 0.000000323 -0.000001973 -0.000001337 36 1 -0.000000644 -0.000003162 -0.000001865 37 1 -0.000001300 -0.000001870 -0.000000973 38 1 -0.000001229 -0.000000684 -0.000000223 39 1 0.000001360 0.000001910 0.000000989 40 1 0.000001313 0.000000710 0.000000184 41 1 0.000001448 0.000001848 0.000000923 42 1 0.000001358 0.000001156 0.000000509 43 1 0.000000140 -0.000000805 -0.000000536 44 1 -0.000001843 -0.000001017 -0.000000372 45 1 -0.000001712 -0.000000569 -0.000000041 46 1 0.000002715 -0.000000432 -0.000000772 47 1 0.000002718 -0.000001950 -0.000001735 48 1 0.000002601 -0.000000951 -0.000001090 ------------------------------------------------------------------- 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 0.000000190 RMS 0.000000044 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 2.00D-11 DEPred=-1.20D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.62961549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.300929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463414 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925186 7 7 0 2.701500 12.489250 4.454482 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699304 5.502498 11 6 0 1.454733 12.114441 4.224615 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134224 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144985 32 1 0 4.024244 11.735315 5.973446 33 1 0 0.793849 12.501168 3.462047 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454679 5.937271 7.061542 41 1 0 1.972485 8.706367 2.480783 42 1 0 0.542982 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276665 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491482 2.827692 0.000000 6 N 5.917575 5.159557 6.045859 3.047681 1.349144 7 N 7.604052 5.269142 5.338173 4.416147 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619550 13.023933 8.918962 10.073617 10 C 7.198124 5.800810 5.913653 3.990305 2.080797 11 C 6.559100 3.966566 5.036754 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134858 7.886119 9.076858 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763173 5.996312 6.959428 22 C 6.075093 9.888158 11.540053 6.874732 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290318 9.249860 9.821588 5.529571 7.076193 25 C 4.973019 7.936086 8.907327 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992791 6.875018 6.525114 4.707906 3.122795 33 H 6.729543 3.346541 4.852768 4.245515 2.133539 34 H 4.077373 4.769267 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001776 6.792884 37 H 4.426913 8.677552 11.295242 6.500010 7.202537 38 H 6.776696 10.749515 12.580609 7.893525 8.701424 39 H 7.115673 9.692863 9.658483 5.725150 7.416445 40 H 4.911195 7.321493 7.915235 3.567409 5.592551 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472620 3.844578 6.735667 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080906 11.158409 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846279 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397478 1.304278 8.879968 5.967636 17 C 5.995488 8.000928 2.305009 7.760191 7.315957 18 C 5.206146 7.320039 1.376169 6.856137 6.510289 19 C 8.151392 10.288447 6.471240 1.163345 9.003691 20 C 5.573499 7.803286 2.454856 5.389480 6.795814 21 C 6.460443 8.717496 3.724406 4.831534 7.646253 22 C 7.173285 9.427699 4.867728 3.509034 8.248520 23 C 7.104955 9.308395 5.075074 2.592286 8.078906 24 C 6.306503 8.455401 4.238822 3.509326 7.274761 25 C 5.490392 7.664121 2.858258 4.832229 6.592975 26 C 3.957615 4.230525 4.394417 11.253336 4.541636 27 C 4.286470 4.257659 5.157167 11.402654 4.592793 28 C 5.350705 4.781392 6.512092 12.711645 5.402995 29 C 6.051363 5.254559 7.186048 13.809896 6.095211 30 C 5.823453 5.228179 6.663108 13.695450 6.055953 31 C 4.846472 4.735926 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333961 9.546214 1.081664 33 H 3.230938 2.150395 6.103625 12.181236 3.146720 34 H 3.242448 4.990826 1.872160 8.084272 4.356844 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859380 8.892610 3.348997 7.722076 8.169202 37 H 6.822575 9.040801 4.065991 5.637480 8.038261 38 H 7.993626 10.234030 5.828127 3.490047 9.040034 39 H 6.579158 8.605068 4.881075 3.490968 7.419626 40 H 5.108973 7.160989 2.511432 5.648299 6.179027 41 H 4.072608 4.328644 4.902459 10.587072 4.387705 42 H 6.988544 5.960145 8.262370 14.807788 6.902706 43 H 6.628557 5.918229 7.425753 14.614154 6.840092 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225586 4.916118 5.463735 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166004 7.399224 7.522831 7.323896 7.872012 23 C 9.168652 7.597675 7.555120 7.514636 7.902948 24 C 8.297189 6.772478 6.532922 6.569593 6.831158 25 C 7.330993 5.582349 5.284281 5.209800 5.523555 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558727 2.529371 3.631774 3.688152 28 C 4.185273 4.691546 3.804255 4.784205 4.697730 29 C 4.494299 5.048773 4.347008 5.135729 5.138230 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821275 34 H 4.363968 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685921 5.840156 4.953272 5.697677 37 H 8.534409 6.468457 6.753675 6.299218 7.052526 38 H 9.997454 8.253896 8.482753 8.257866 8.857809 39 H 8.553817 7.242111 6.880426 7.045115 7.164637 40 H 6.797469 5.117068 4.578747 4.582206 4.736055 41 H 3.863158 3.802518 2.722929 3.875169 3.838198 42 H 5.318317 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809452 9.495017 30 C 5.864772 8.201851 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758227 7.926043 7.030343 8.799376 7.104482 33 H 5.676929 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639022 13.542157 9.826065 44 H 3.359454 5.080235 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849510 6.649635 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773021 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864033 8.295927 8.019445 7.269368 6.781772 33 H 9.012489 9.970223 10.029840 9.139207 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003263 12.152270 12.248428 11.207981 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740006 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861987 47 H 6.811164 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412813 6.188408 6.973832 7.048264 33 H 3.029093 3.507967 3.875454 3.858536 3.417123 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310587 39 H 8.075400 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428310 4.984730 4.935569 0.000000 35 H 2.822148 7.099982 4.714190 3.478508 0.000000 36 H 7.829288 8.731071 8.488425 5.171716 5.219332 37 H 9.082421 8.324457 9.186721 5.558869 6.815403 38 H 10.966866 9.044791 10.806480 6.942928 8.936758 39 H 9.374396 7.322486 9.420370 4.961581 8.060692 40 H 7.073840 6.434589 7.515171 2.703146 5.604243 41 H 3.371245 5.057958 4.092991 3.176182 4.531401 42 H 3.392061 7.731034 4.620597 6.934213 6.071464 43 H 2.137768 7.852762 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552762 3.055526 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765086 5.621468 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243507 5.377673 42 H 11.087141 12.184155 13.834913 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966162 7.011632 8.965311 8.253360 6.074648 45 H 4.771188 5.428181 7.243888 6.627323 4.575094 46 H 5.814048 6.860938 8.424835 6.308778 3.967851 47 H 5.432718 7.011898 8.900542 7.515432 5.117068 48 H 6.732092 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758836 4.400456 47 H 4.916998 6.925787 6.014494 4.911577 4.844839 48 H 3.563059 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717773501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173714122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000019 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 3.00D-15 for 1900. 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 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3027 2457. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000248 -0.000002970 -0.000001935 2 9 -0.000000526 -0.000001560 -0.000000875 3 9 0.000002047 0.000002646 0.000001339 4 8 0.000000590 0.000000700 0.000000540 5 7 -0.000001759 0.000000396 0.000000853 6 7 -0.000002581 0.000001731 0.000001391 7 7 -0.000002709 0.000002257 0.000001851 8 7 0.000000447 -0.000000836 -0.000000651 9 7 0.000000202 0.000001921 0.000001298 10 6 -0.000002714 0.000002111 0.000001884 11 6 -0.000002493 0.000001211 0.000001213 12 6 -0.000001347 -0.000000221 0.000000062 13 6 0.000000026 -0.000000236 -0.000000107 14 6 0.000000768 -0.000001271 -0.000000982 15 6 0.000002292 -0.000001235 -0.000001240 16 6 0.000000478 -0.000001600 -0.000001035 17 6 -0.000000314 -0.000002603 -0.000001459 18 6 0.000000030 -0.000001381 -0.000001040 19 6 -0.000000179 0.000001518 0.000000638 20 6 0.000000018 -0.000000685 -0.000000512 21 6 -0.000000661 -0.000001129 -0.000000396 22 6 -0.000000681 -0.000000396 -0.000000137 23 6 0.000000255 0.000000614 0.000000433 24 6 0.000000805 0.000001083 0.000000685 25 6 0.000000826 0.000000406 0.000000123 26 6 0.000000509 0.000000161 -0.000000036 27 6 0.000001055 0.000001285 0.000000675 28 6 0.000001648 0.000001558 0.000000613 29 6 0.000001073 0.000000879 0.000000384 30 6 0.000000363 -0.000000179 -0.000000183 31 6 0.000000289 -0.000000606 -0.000000401 32 1 -0.000002984 0.000003050 0.000002508 33 1 -0.000002289 0.000000702 0.000000831 34 1 0.000000500 0.000000563 0.000000054 35 1 0.000000392 -0.000001994 -0.000001317 36 1 -0.000000768 -0.000003146 -0.000001875 37 1 -0.000001321 -0.000001915 -0.000000972 38 1 -0.000001260 -0.000000704 -0.000000248 39 1 0.000001355 0.000001957 0.000000959 40 1 0.000001336 0.000000704 0.000000221 41 1 0.000001464 0.000001853 0.000000900 42 1 0.000001382 0.000001159 0.000000459 43 1 0.000000176 -0.000000801 -0.000000550 44 1 -0.000001814 -0.000001032 -0.000000257 45 1 -0.000001702 -0.000000680 -0.000000161 46 1 0.000002697 -0.000000421 -0.000000763 47 1 0.000002734 -0.000001902 -0.000001715 48 1 0.000002592 -0.000000958 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000054 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= -5.00D-12 DEPred=-1.30D-11 R= 3.85D-01 Trust test= 3.85D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.20128100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00003 -0.00003 -1.55482 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58890 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53999 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00003 -0.00003 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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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 0.000028 0.000004 NO Predicted change in Energy=-1.859596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984125 6.706137 2 9 0 -2.014575 10.796687 2.824241 3 9 0 2.463388 9.476719 0.053986 4 8 0 1.049182 8.394206 4.507034 5 7 0 1.083145 11.159721 5.095717 6 7 0 2.108394 10.875175 5.925227 7 7 0 2.701542 12.489210 4.454506 8 7 0 -0.529407 7.361516 6.476528 9 7 0 3.815048 4.264660 11.912759 10 6 0 3.051160 11.699279 5.502546 11 6 0 1.454776 12.114412 4.224616 12 6 0 -0.144500 10.404043 5.144505 13 6 0 -0.084157 9.167640 4.204674 14 6 0 -1.387675 8.321928 4.372470 15 6 0 -1.376581 7.099666 3.447251 16 6 0 -1.519660 7.874148 5.799958 17 6 0 -2.201431 7.296641 8.061833 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016173 4.736833 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089854 6.417436 10.052383 22 6 0 0.857288 5.853068 10.892009 23 6 0 2.034611 5.316332 10.349438 24 6 0 2.251975 5.351374 8.964671 25 6 0 1.295257 5.915048 8.134226 26 6 0 0.062668 9.644586 2.768707 27 6 0 1.203440 9.323682 2.033162 28 6 0 1.350274 9.800746 0.738560 29 6 0 0.393800 10.599929 0.128329 30 6 0 -0.749703 10.926431 0.851598 31 6 0 -0.894283 10.448273 2.144981 32 1 0 4.024240 11.735286 5.973518 33 1 0 0.793916 12.501132 3.462024 34 1 0 0.850295 7.942223 5.352173 35 1 0 -2.242561 8.956612 4.125287 36 1 0 -2.739562 7.104295 8.979494 37 1 0 -0.985723 6.851946 10.484575 38 1 0 0.697489 5.832623 11.965091 39 1 0 3.164007 4.935076 8.549197 40 1 0 1.454713 5.937335 7.061548 41 1 0 1.972470 8.706358 2.480768 42 1 0 0.542959 10.955971 -0.885309 43 1 0 -1.530241 11.547968 0.425598 44 1 0 -0.974815 11.057163 4.873904 45 1 0 -0.276675 10.078848 6.177614 46 1 0 -0.498260 6.482905 3.650937 47 1 0 -2.273627 6.494583 3.601256 48 1 0 -1.346450 7.412669 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414152 3.858402 5.491504 2.827680 0.000000 6 N 5.917560 5.159569 6.045923 3.047689 1.349144 7 N 7.604058 5.269171 5.338202 4.416120 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351244 9 N 9.344871 12.619550 13.023941 8.918964 10.073590 10 C 7.198114 5.800832 5.913718 3.990297 2.080796 11 C 6.559115 3.966591 5.036754 3.752893 1.344753 12 C 4.052504 3.005824 5.794342 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985708 5.900300 2.441639 3.831593 15 C 3.744788 3.803044 5.648893 2.946743 5.025111 16 C 1.735309 4.200127 7.172803 2.922510 4.250358 17 C 1.714952 6.302191 9.520446 4.940418 5.874493 18 C 2.541750 6.310326 8.754660 4.026181 5.293004 19 C 8.184145 11.505255 12.134864 7.886122 9.076833 20 C 3.979980 7.583740 9.424506 4.683724 5.987613 21 C 4.700482 8.667665 10.763187 5.996325 6.959434 22 C 6.075092 9.888167 11.540067 6.874744 7.861843 23 C 6.759628 10.151787 11.112560 6.676680 7.915306 24 C 6.290321 9.249852 9.821582 5.529562 7.076147 25 C 4.973021 7.936078 8.907318 4.400375 6.064992 26 C 5.254784 2.375997 3.627857 2.357635 2.958375 27 C 6.423553 3.626454 2.351176 2.647219 3.572779 28 C 7.602477 4.082177 1.346350 4.033659 4.571978 29 C 7.848388 3.620348 2.355913 4.946493 5.046137 30 C 6.926493 2.346925 3.614112 4.796913 4.628856 31 C 5.593853 1.355670 4.073099 3.684500 3.622599 32 H 7.992772 6.875041 6.525201 4.707904 3.122795 33 H 6.729572 3.346569 4.852725 4.245474 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236091 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451070 7.214326 10.600178 6.001778 6.792885 37 H 4.426911 8.677571 11.295264 6.500031 7.202564 38 H 6.776694 10.749528 12.580630 7.893542 8.701437 39 H 7.115676 9.692849 9.658468 5.725132 7.416381 40 H 4.911199 7.321477 7.915212 3.567381 5.592483 41 H 6.561698 4.514862 2.593015 2.248478 3.694299 42 H 8.887208 4.508560 2.599714 5.991350 6.008826 43 H 7.368383 2.559783 4.514116 5.766954 5.365681 44 H 4.108982 2.313021 6.127859 3.364892 2.072419 45 H 3.472621 3.844567 6.735676 2.717858 2.046436 46 H 4.221849 4.646650 5.538262 2.603948 5.144010 47 H 3.518535 4.379379 6.626882 3.933199 5.938421 48 H 4.646036 3.475291 4.927534 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428061 6.389120 0.000000 9 N 9.080865 11.158344 7.616916 0.000000 10 C 1.321595 1.358164 5.708352 9.846214 0.000000 11 C 2.203407 1.322025 5.621220 11.238195 2.086596 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268525 4.342276 2.936266 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156388 10.327395 6.707127 16 C 4.710057 6.397467 1.304278 8.879969 5.967619 17 C 5.995464 8.000920 2.305009 7.760191 7.315933 18 C 5.206116 7.320015 1.376169 6.856137 6.510255 19 C 8.151351 10.288386 6.471241 1.163345 9.003627 20 C 5.573463 7.803249 2.454857 5.389480 6.795769 21 C 6.460429 8.717485 3.724410 4.831533 7.646231 22 C 7.173265 9.427676 4.867731 3.509034 8.248488 23 C 7.104915 9.308340 5.075076 2.592286 8.078845 24 C 6.306442 8.455317 4.238822 3.509326 7.274675 25 C 5.490330 7.664045 2.858257 4.832229 6.592895 26 C 3.957646 4.230539 4.394417 11.253339 4.541665 27 C 4.286519 4.257674 5.157166 11.402660 4.592837 28 C 5.350762 4.781424 6.512091 12.711651 5.403054 29 C 6.051415 5.254604 7.186046 13.809901 6.095271 30 C 5.823493 5.228224 6.663107 13.695454 6.056003 31 C 4.846501 4.735957 5.331369 12.482962 5.329613 32 H 2.100616 2.150657 6.333923 9.546131 1.081664 33 H 3.230938 2.150396 6.103611 12.181200 3.146720 34 H 3.242439 4.990793 1.872158 8.084276 4.356821 35 H 5.084436 6.085376 3.317765 10.924915 6.119031 36 H 6.859355 8.892606 3.348997 7.722078 8.169180 37 H 6.822579 9.040818 4.065996 5.637479 8.038263 38 H 7.993618 10.234024 5.828131 3.490046 9.040017 39 H 6.579081 8.604958 4.881073 3.490969 7.419519 40 H 5.108893 7.160888 2.511428 5.648299 6.178926 41 H 4.072658 4.328644 4.902457 10.587079 4.387743 42 H 6.988600 5.960196 8.262368 14.807794 6.902772 43 H 6.628593 5.918280 7.425753 14.614156 6.840141 44 H 3.262603 3.967651 4.052728 10.891574 4.125042 45 H 2.527131 4.201038 2.745381 9.134488 3.762446 46 H 5.590982 6.852748 2.959204 9.580341 6.575514 47 H 6.617593 7.836829 3.472905 10.541613 7.684862 48 H 6.029067 6.810071 4.157571 11.271067 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324481 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732623 4.781335 3.914692 4.691859 18 C 6.619165 4.331641 4.226600 3.661971 4.345315 19 C 10.280011 8.883219 8.850714 8.889018 9.228096 20 C 7.320517 5.299248 5.225588 4.916120 5.463737 21 C 8.294834 6.323233 6.462148 6.129668 6.763790 22 C 9.165999 7.399240 7.522842 7.323900 7.872013 23 C 9.168617 7.597674 7.555122 7.514638 7.902954 24 C 8.297128 6.772461 6.532915 6.569593 6.831168 25 C 7.330935 5.582330 5.284271 5.209799 5.523565 26 C 3.187111 2.502821 1.520209 2.534754 3.001413 27 C 3.557221 3.558733 2.529371 3.631770 3.688144 28 C 4.185279 4.691553 3.804255 4.784200 4.697721 29 C 4.494318 5.048778 4.347008 5.135725 5.138223 30 C 4.200986 4.366717 3.844401 4.425719 4.666318 31 C 3.552320 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157571 6.595695 7.552474 33 H 1.080664 2.847657 3.526288 4.801458 5.821264 34 H 4.363937 2.663326 1.921354 2.472348 3.049197 35 H 4.863319 2.745128 2.170149 1.093048 2.158218 36 H 8.081002 5.685932 5.840161 4.953271 5.697670 37 H 8.534440 6.468493 6.753697 6.299225 7.052522 38 H 9.997465 8.253921 8.482770 8.257871 8.857808 39 H 8.553732 7.242081 6.880410 7.045113 7.164651 40 H 6.797387 5.117032 4.578725 4.582204 4.736072 41 H 3.863140 3.802524 2.722930 3.875164 3.838188 42 H 5.318339 6.093922 5.431328 6.189489 6.109566 43 H 4.864538 5.049448 4.694522 5.099555 5.379720 44 H 2.728051 1.090511 2.193499 2.811299 4.225936 45 H 3.309931 1.091117 2.181709 2.753113 4.188102 46 H 5.988099 4.210845 2.772348 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705162 27 C 4.868796 7.214355 6.516003 10.419265 7.308581 28 C 6.129115 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977050 8.524011 12.809457 9.495018 30 C 5.864771 8.201853 7.933826 12.641747 9.044878 31 C 4.513986 6.830121 6.574572 11.406492 7.713098 32 H 6.758205 7.926008 7.030299 8.799294 7.104424 33 H 5.676932 7.564197 7.156227 11.192501 8.008394 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746885 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673439 3.409759 40 H 3.766929 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359467 5.080257 4.953300 9.799773 6.063468 45 H 2.558972 3.872421 3.486081 8.044669 4.415517 46 H 2.756285 4.797808 4.168874 8.518050 5.050300 47 H 2.702953 4.532688 4.421025 9.433055 5.596886 48 H 3.435156 5.726852 5.396925 10.189366 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968041 8.999725 8.949291 7.849503 6.649626 27 C 8.627095 9.520722 9.268773 8.057573 6.989292 28 C 10.013393 10.905032 10.627664 9.395684 8.354493 29 C 10.780260 11.773033 11.622380 10.444189 9.319609 30 C 10.267467 11.363595 11.376932 10.291419 9.073726 31 C 8.911888 10.034660 10.110803 9.076645 7.824019 32 H 7.863996 8.295880 8.019369 7.269268 6.781680 33 H 9.012504 9.970228 10.029813 9.139152 8.090570 34 H 5.029993 5.920676 5.768064 4.661260 3.470915 35 H 6.797943 8.064092 8.383668 7.524509 6.151331 36 H 2.940037 4.261527 5.278853 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174454 8.951752 8.568086 7.305822 6.341263 42 H 11.858830 12.839145 12.658993 11.460993 10.359965 43 H 11.003274 12.152281 12.248431 11.207975 9.956715 44 H 7.009056 8.164361 8.485002 7.726745 6.498021 45 H 5.334292 6.431843 6.740009 6.042414 4.861742 46 H 6.414794 7.393735 7.255772 6.089328 4.862000 47 H 6.811156 7.960481 8.092413 7.110149 5.798329 48 H 7.818127 8.910504 8.888993 7.764529 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507803 5.412869 6.188483 6.973906 7.048322 33 H 3.029071 3.507926 3.875419 3.858522 3.417129 34 H 3.192599 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009086 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199509 37 H 8.272399 9.073494 10.446871 11.099652 10.461902 38 H 9.975346 10.539767 11.925063 12.764339 12.310604 39 H 8.075385 8.097061 9.379255 10.520248 10.510304 40 H 5.840375 6.067549 7.410602 8.422282 8.265229 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465143 5.683978 6.108593 5.413742 46 H 3.330045 3.685511 4.786135 5.491305 5.257800 47 H 4.009230 4.748970 5.679648 6.002520 5.433621 48 H 2.665099 3.207606 3.966961 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364429 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428308 4.984709 4.935534 0.000000 35 H 2.822148 7.099985 4.714206 3.478505 0.000000 36 H 7.829291 8.731036 8.488450 5.171717 5.219331 37 H 9.082442 8.324444 9.186764 5.558887 6.815409 38 H 10.966882 9.044758 10.806500 6.942942 8.936763 39 H 9.374381 7.322362 9.420290 4.961568 8.060689 40 H 7.073823 6.434479 7.515095 2.703120 5.604239 41 H 3.371245 5.058010 4.092941 3.176184 4.531397 42 H 3.392061 7.731116 4.620586 6.934213 6.071460 43 H 2.137768 7.852819 3.940827 6.552823 4.572770 44 H 2.797186 5.163289 2.684559 3.641789 2.565136 45 H 4.096345 4.613384 3.793159 2.552760 3.055515 46 H 4.260150 7.309917 6.158284 2.615800 3.063792 47 H 4.433394 8.529696 6.745950 3.862675 2.517371 48 H 3.079700 7.765105 5.621456 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302251 4.962770 2.477763 0.000000 41 H 8.185554 8.732163 9.991812 7.243491 5.377649 42 H 11.087141 12.184176 13.834932 11.494824 9.443015 43 H 9.714825 11.114501 13.068582 11.478639 9.188307 44 H 5.966185 7.011676 8.965342 8.253337 6.074622 45 H 4.771196 5.428219 7.243916 6.627299 4.575060 46 H 5.814041 6.860934 8.424834 6.308796 3.967872 47 H 5.432706 7.011882 8.900531 7.515454 5.117095 48 H 6.732086 8.111672 9.907497 8.018167 5.634704 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956711 4.509635 0.000000 45 H 4.539720 7.164219 6.067572 1.773178 0.000000 46 H 3.523854 6.455230 6.092837 4.758843 4.400455 47 H 4.916989 6.925778 6.014493 4.911586 4.844832 48 H 3.563050 5.188488 4.586297 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715911486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171852677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000180 -0.000003072 -0.000001836 2 9 -0.000000464 -0.000001617 -0.000000976 3 9 0.000002203 0.000002633 0.000001245 4 8 0.000000650 0.000000814 0.000000152 5 7 -0.000002327 0.000000997 0.000000781 6 7 -0.000001890 0.000001131 0.000001191 7 7 -0.000002897 0.000002077 0.000001894 8 7 0.000000395 -0.000000936 -0.000000647 9 7 0.000000061 0.000001974 0.000001167 10 6 -0.000002734 0.000002474 0.000002106 11 6 -0.000002296 0.000001044 0.000001150 12 6 -0.000001502 -0.000000508 -0.000000002 13 6 0.000000280 -0.000000064 -0.000000159 14 6 0.000000734 -0.000001328 -0.000000931 15 6 0.000002308 -0.000001015 -0.000001027 16 6 0.000000262 -0.000001664 -0.000001176 17 6 -0.000000456 -0.000002486 -0.000001667 18 6 0.000000013 -0.000001406 -0.000000753 19 6 0.000000267 0.000001331 0.000000987 20 6 0.000000030 -0.000000685 -0.000000349 21 6 -0.000000751 -0.000000996 -0.000000692 22 6 -0.000000556 -0.000000449 -0.000000160 23 6 -0.000000062 0.000000727 0.000000491 24 6 0.000000770 0.000001087 0.000000489 25 6 0.000000746 0.000000370 0.000000091 26 6 0.000000492 0.000000217 0.000000102 27 6 0.000001310 0.000001246 0.000000501 28 6 0.000001265 0.000001620 0.000000919 29 6 0.000001176 0.000000875 0.000000304 30 6 0.000000560 -0.000000240 -0.000000249 31 6 0.000000011 -0.000000449 -0.000000315 32 1 -0.000003015 0.000003061 0.000002465 33 1 -0.000002294 0.000000698 0.000000888 34 1 0.000000624 0.000000319 0.000000355 35 1 0.000000310 -0.000001964 -0.000001342 36 1 -0.000000614 -0.000003163 -0.000001882 37 1 -0.000001288 -0.000001869 -0.000000981 38 1 -0.000001228 -0.000000682 -0.000000205 39 1 0.000001374 0.000001898 0.000000985 40 1 0.000001307 0.000000712 0.000000179 41 1 0.000001448 0.000001845 0.000000928 42 1 0.000001354 0.000001153 0.000000522 43 1 0.000000137 -0.000000808 -0.000000533 44 1 -0.000001855 -0.000001008 -0.000000393 45 1 -0.000001718 -0.000000559 -0.000000012 46 1 0.000002721 -0.000000434 -0.000000771 47 1 0.000002715 -0.000001955 -0.000001737 48 1 0.000002603 -0.000000949 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000056 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= -1.36D-12 DEPred=-1.86D-11 R= 7.34D-02 Trust test= 7.34D-02 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.86726782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.134784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463416 9.476741 0.054009 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083134 11.159730 5.095707 6 7 0 2.108411 10.875179 5.925183 7 7 0 2.701497 12.489253 4.454480 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264636 11.912755 10 6 0 3.051153 11.699306 5.502494 11 6 0 1.454729 12.114443 4.224615 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061839 18 6 0 -0.888156 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251951 5.351325 8.964667 25 6 0 1.295235 5.915005 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033175 28 6 0 1.350295 9.800759 0.738577 29 6 0 0.393820 10.599938 0.128342 30 6 0 -0.749689 10.926430 0.851604 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024245 11.735317 5.973440 33 1 0 0.793844 12.501170 3.462049 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985693 6.852005 10.484583 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163967 4.934997 8.549190 40 1 0 1.454676 5.937267 7.061542 41 1 0 1.972486 8.706368 2.480785 42 1 0 0.542984 10.955984 -0.885294 43 1 0 -1.530228 11.547964 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184145 11.505255 12.134856 7.886119 9.076860 20 C 3.979980 7.583739 9.424504 4.683722 5.987632 21 C 4.700483 8.667654 10.763172 5.996311 6.959428 22 C 6.075093 9.888158 11.540051 6.874732 7.861844 23 C 6.759627 10.151787 11.112554 6.676677 7.915331 24 C 6.290318 9.249860 9.821588 5.529572 7.076196 25 C 4.973019 7.936086 8.907327 4.400387 6.065041 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423555 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848390 3.620348 2.355913 4.946492 5.046111 30 C 6.926492 2.346925 3.614112 4.796912 4.628832 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992793 6.875016 6.525107 4.707906 3.122795 33 H 6.729542 3.346539 4.852771 4.245518 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214322 10.600180 6.001775 6.792884 37 H 4.426914 8.677551 11.295241 6.500009 7.202536 38 H 6.776696 10.749514 12.580607 7.893524 8.701424 39 H 7.115673 9.692863 9.658483 5.725151 7.416448 40 H 4.911194 7.321493 7.915235 3.567410 5.592555 41 H 6.561701 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008798 43 H 7.368381 2.559783 4.514116 5.766953 5.365658 44 H 4.108956 2.313026 6.127859 3.364893 2.072417 45 H 3.472620 3.844579 6.735666 2.717857 2.046437 46 H 4.221857 4.646646 5.538276 2.603945 5.144014 47 H 3.518549 4.379373 6.626897 3.933198 5.938422 48 H 4.646043 3.475286 4.927549 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080908 11.158413 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846283 0.000000 11 C 2.203407 1.322025 5.621241 11.238240 2.086595 12 C 2.430439 3.594993 3.343565 9.958882 3.466709 13 C 3.268513 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833219 3.156384 10.327387 6.707124 16 C 4.710075 6.397479 1.304278 8.879968 5.967638 17 C 5.995490 8.000929 2.305009 7.760191 7.315959 18 C 5.206148 7.320041 1.376169 6.856137 6.510292 19 C 8.151395 10.288451 6.471240 1.163345 9.003695 20 C 5.573502 7.803289 2.454856 5.389480 6.795818 21 C 6.460445 8.717497 3.724406 4.831534 7.646255 22 C 7.173287 9.427701 4.867728 3.509034 8.248523 23 C 7.104958 9.308399 5.075074 2.592286 8.078910 24 C 6.306507 8.455406 4.238822 3.509326 7.274766 25 C 5.490396 7.664126 2.858258 4.832229 6.592980 26 C 3.957612 4.230524 4.394417 11.253335 4.541633 27 C 4.286466 4.257657 5.157168 11.402653 4.592790 28 C 5.350701 4.781389 6.512092 12.711644 5.402990 29 C 6.051359 5.254555 7.186048 13.809895 6.095206 30 C 5.823450 5.228176 6.663108 13.695450 6.055949 31 C 4.846470 4.735923 5.331370 12.482959 5.329575 32 H 2.100616 2.150656 6.333964 9.546220 1.081664 33 H 3.230938 2.150395 6.103626 12.181238 3.146720 34 H 3.242449 4.990829 1.872160 8.084272 4.356845 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859382 8.892611 3.348997 7.722076 8.169205 37 H 6.822575 9.040801 4.065991 5.637480 8.038262 38 H 7.993627 10.234031 5.828127 3.490047 9.040036 39 H 6.579162 8.605074 4.881075 3.490968 7.419633 40 H 5.108978 7.160995 2.511432 5.648299 6.179033 41 H 4.072603 4.328643 4.902460 10.587070 4.387702 42 H 6.988540 5.960141 8.262370 14.807787 6.902700 43 H 6.628554 5.918225 7.425753 14.614153 6.840088 44 H 3.262610 3.967644 4.052720 10.891571 4.125043 45 H 2.527144 4.201040 2.745388 9.134485 3.762454 46 H 5.590973 6.852763 2.959199 9.580330 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029049 6.810065 4.157568 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691865 18 C 6.619177 4.331637 4.226597 3.661970 4.345315 19 C 10.280052 8.883221 8.850711 8.889016 9.228089 20 C 7.320540 5.299246 5.225585 4.916118 5.463735 21 C 8.294830 6.323212 6.462133 6.129663 6.763792 22 C 9.166005 7.399223 7.522830 7.323895 7.872012 23 C 9.168655 7.597674 7.555120 7.514635 7.902948 24 C 8.297193 6.772478 6.532922 6.569592 6.831157 25 C 7.330997 5.582350 5.284281 5.209799 5.523554 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631775 3.688152 28 C 4.185273 4.691546 3.804254 4.784205 4.697731 29 C 4.494298 5.048773 4.347008 5.135729 5.138231 30 C 4.200958 4.366714 3.844401 4.425721 4.666322 31 C 3.552299 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595697 7.552468 33 H 1.080664 2.847655 3.526307 4.801459 5.821276 34 H 4.363971 2.663330 1.921356 2.472350 3.049195 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697678 37 H 8.534408 6.468455 6.753673 6.299217 7.052526 38 H 9.997454 8.253895 8.482752 8.257865 8.857809 39 H 8.553822 7.242112 6.880426 7.045115 7.164637 40 H 6.797474 5.117070 4.578748 4.582206 4.736054 41 H 3.863159 3.802518 2.722929 3.875170 3.838198 42 H 5.318316 6.093916 5.431328 6.189493 6.109575 43 H 4.864502 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988116 4.210843 2.772346 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850546 6.217406 5.715644 10.202176 6.705159 27 C 4.868799 7.214355 6.516002 10.419259 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977049 8.524010 12.809451 9.495016 30 C 5.864772 8.201851 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758229 7.926046 7.030347 8.799381 7.104486 33 H 5.676929 7.564177 7.156229 11.192536 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647087 6.839882 42 H 7.644925 10.048569 9.603979 13.824587 10.567638 43 H 6.510054 8.765633 8.639022 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558980 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520708 9.268768 8.057579 6.989302 28 C 10.013378 10.905017 10.627659 9.395690 8.354502 29 C 10.780246 11.773020 11.622376 10.444195 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073735 31 C 8.911875 10.034648 10.110801 9.076652 7.824027 32 H 7.864036 8.295931 8.019451 7.269375 6.781778 33 H 9.012488 9.970223 10.029842 9.139210 8.090623 34 H 5.029980 5.920664 5.768060 4.661267 3.470925 35 H 6.797939 8.064088 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568081 7.305829 6.341273 42 H 11.858816 12.839131 12.658988 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334268 6.431823 6.740005 6.042428 4.861760 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811165 7.960486 8.092408 7.110134 5.798313 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507764 5.412808 6.188402 6.973826 7.048259 33 H 3.029095 3.507970 3.875456 3.858537 3.417123 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761831 4.048047 5.009091 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073471 10.446847 11.099630 10.461880 38 H 9.975328 10.539746 11.925041 12.764319 12.310586 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685521 4.786146 5.491313 5.257803 47 H 4.009233 4.748978 5.679659 6.002529 5.433625 48 H 2.665100 3.207615 3.966973 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364386 0.000000 33 H 2.966280 4.162824 0.000000 34 H 4.428310 4.984731 4.935572 0.000000 35 H 2.822148 7.099982 4.714189 3.478508 0.000000 36 H 7.829288 8.731075 8.488424 5.171716 5.219332 37 H 9.082420 8.324459 9.186719 5.558868 6.815402 38 H 10.966865 9.044794 10.806479 6.942926 8.936758 39 H 9.374396 7.322493 9.420374 4.961582 8.060692 40 H 7.073841 6.434596 7.515176 2.703147 5.604243 41 H 3.371245 5.057953 4.092995 3.176182 4.531401 42 H 3.392061 7.731027 4.620598 6.934213 6.071464 43 H 2.137768 7.852757 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684540 3.641789 2.565126 45 H 4.096349 4.613395 3.793150 2.552762 3.055526 46 H 4.260150 7.309916 6.158310 2.615795 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079700 7.765084 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991790 7.243507 5.377674 42 H 11.087141 12.184154 13.834912 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478653 9.188323 44 H 5.966161 7.011630 8.965309 8.253361 6.074649 45 H 4.771188 5.428179 7.243886 6.627325 4.575096 46 H 5.814048 6.860939 8.424835 6.308777 3.967850 47 H 5.432719 7.011899 8.900542 7.515430 5.117067 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455239 6.092839 4.758836 4.400457 47 H 4.916999 6.925788 6.014494 4.911577 4.844840 48 H 3.563060 5.188499 4.586299 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718047806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173988381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2413 609. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000210 -0.000002979 -0.000001903 2 9 -0.000000565 -0.000001551 -0.000000848 3 9 0.000002006 0.000002656 0.000001370 4 8 0.000000609 0.000000684 0.000000573 5 7 -0.000001853 0.000000281 0.000000868 6 7 -0.000002577 0.000001715 0.000001510 7 7 -0.000002692 0.000002135 0.000002059 8 7 0.000000569 -0.000000864 -0.000000662 9 7 0.000000185 0.000001937 0.000001283 10 6 -0.000002659 0.000002282 0.000001622 11 6 -0.000002360 0.000001346 0.000001142 12 6 -0.000001380 -0.000000225 0.000000061 13 6 0.000000011 -0.000000280 -0.000000064 14 6 0.000000790 -0.000001276 -0.000001003 15 6 0.000002284 -0.000001269 -0.000001266 16 6 0.000000390 -0.000001542 -0.000001060 17 6 -0.000000301 -0.000002606 -0.000001473 18 6 -0.000000064 -0.000001378 -0.000000970 19 6 -0.000000057 0.000001436 0.000000750 20 6 0.000000025 -0.000000684 -0.000000515 21 6 -0.000000662 -0.000001132 -0.000000399 22 6 -0.000000806 -0.000000332 -0.000000108 23 6 0.000000234 0.000000634 0.000000369 24 6 0.000000828 0.000001077 0.000000604 25 6 0.000000806 0.000000424 0.000000118 26 6 0.000000507 0.000000154 -0.000000040 27 6 0.000001074 0.000001283 0.000000653 28 6 0.000001690 0.000001566 0.000000554 29 6 0.000001059 0.000000868 0.000000427 30 6 0.000000372 -0.000000180 -0.000000204 31 6 0.000000302 -0.000000590 -0.000000454 32 1 -0.000003036 0.000003016 0.000002509 33 1 -0.000002334 0.000000702 0.000000815 34 1 0.000000465 0.000000594 0.000000026 35 1 0.000000393 -0.000001986 -0.000001314 36 1 -0.000000764 -0.000003135 -0.000001905 37 1 -0.000001300 -0.000001918 -0.000000971 38 1 -0.000001245 -0.000000703 -0.000000225 39 1 0.000001370 0.000001938 0.000000959 40 1 0.000001341 0.000000689 0.000000226 41 1 0.000001465 0.000001851 0.000000907 42 1 0.000001384 0.000001159 0.000000460 43 1 0.000000181 -0.000000804 -0.000000546 44 1 -0.000001812 -0.000001025 -0.000000248 45 1 -0.000001697 -0.000000704 -0.000000151 46 1 0.000002702 -0.000000421 -0.000000758 47 1 0.000002739 -0.000001890 -0.000001710 48 1 0.000002592 -0.000000953 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 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 0.000000250 RMS 0.000000055 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.32D-11 DEPred=-2.13D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.48430123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.385272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706138 2 9 0 -2.014575 10.796684 2.824240 3 9 0 2.463394 9.476724 0.053990 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083142 11.159722 5.095715 6 7 0 2.108396 10.875175 5.925220 7 7 0 2.701534 12.489218 4.454503 8 7 0 -0.529407 7.361513 6.476528 9 7 0 3.815046 4.264655 11.912758 10 6 0 3.051158 11.699284 5.502537 11 6 0 1.454766 12.114419 4.224617 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376578 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296644 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736829 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089850 6.417444 10.052384 22 6 0 0.857292 5.853075 10.892010 23 6 0 2.034610 5.316329 10.349438 24 6 0 2.251969 5.351362 8.964670 25 6 0 1.295252 5.915037 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323684 2.033164 28 6 0 1.350279 9.800750 0.738563 29 6 0 0.393804 10.599931 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735292 5.973505 33 1 0 0.793902 12.501140 3.462030 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956609 4.125286 36 1 0 -2.739561 7.104300 8.979496 37 1 0 -0.985715 6.851962 10.484577 38 1 0 0.697497 5.832636 11.965092 39 1 0 3.163997 4.935057 8.549195 40 1 0 1.454704 5.937318 7.061546 41 1 0 1.972473 8.706360 2.480771 42 1 0 0.542963 10.955975 -0.885306 43 1 0 -1.530239 11.547967 0.425598 44 1 0 -0.974817 11.057160 4.873905 45 1 0 -0.276674 10.078847 6.177615 46 1 0 -0.498257 6.482903 3.650939 47 1 0 -2.273624 6.494581 3.601255 48 1 0 -1.346447 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858400 5.491500 2.827682 0.000000 6 N 5.917561 5.159567 6.045910 3.047688 1.349144 7 N 7.604055 5.269166 5.338196 4.416125 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351247 9 N 9.344871 12.619550 13.023940 8.918964 10.073595 10 C 7.198115 5.800828 5.913704 3.990298 2.080796 11 C 6.559111 3.966587 5.036754 3.752899 1.344753 12 C 4.052500 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803044 5.648896 2.946743 5.025111 16 C 1.735309 4.200126 7.172804 2.922510 4.250358 17 C 1.714951 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134863 7.886121 9.076838 20 C 3.979980 7.583739 9.424506 4.683724 5.987616 21 C 4.700482 8.667662 10.763184 5.996321 6.959431 22 C 6.075092 9.888164 11.540064 6.874741 7.861841 23 C 6.759628 10.151787 11.112560 6.676679 7.915310 24 C 6.290320 9.249854 9.821584 5.529565 7.076158 25 C 4.973021 7.936080 8.907321 4.400378 6.065002 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033659 4.571974 29 C 7.848388 3.620348 2.355913 4.946493 5.046133 30 C 6.926492 2.346925 3.614112 4.796913 4.628852 31 C 5.593852 1.355670 4.073099 3.684500 3.622595 32 H 7.992774 6.875037 6.525183 4.707904 3.122795 33 H 6.729565 3.346564 4.852734 4.245483 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236094 35 H 2.858916 2.265076 6.244356 3.361191 4.105575 36 H 2.451071 7.214324 10.600179 6.001777 6.792883 37 H 4.426912 8.677565 11.295259 6.500025 7.202555 38 H 6.776694 10.749524 12.580625 7.893537 8.701431 39 H 7.115675 9.692852 9.658473 5.725137 7.416397 40 H 4.911198 7.321482 7.915219 3.567389 5.592500 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008821 43 H 7.368382 2.559783 4.514116 5.766954 5.365677 44 H 4.108975 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844569 6.735674 2.717858 2.046436 46 H 4.221851 4.646650 5.538265 2.603948 5.144010 47 H 3.518539 4.379378 6.626886 3.933199 5.938421 48 H 4.646038 3.475291 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428066 6.389125 0.000000 9 N 9.080873 11.158357 7.616916 0.000000 10 C 1.321595 1.358164 5.708358 9.846226 0.000000 11 C 2.203407 1.322025 5.621224 11.238204 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268523 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833217 3.156387 10.327393 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995467 8.000920 2.305009 7.760191 7.315936 18 C 5.206121 7.320019 1.376169 6.856137 6.510261 19 C 8.151359 10.288398 6.471241 1.163345 9.003640 20 C 5.573469 7.803255 2.454857 5.389480 6.795777 21 C 6.460429 8.717484 3.724409 4.831533 7.646232 22 C 7.173267 9.427678 4.867731 3.509034 8.248492 23 C 7.104922 9.308350 5.075075 2.592286 8.078857 24 C 6.306455 8.455335 4.238822 3.509326 7.274694 25 C 5.490344 7.664061 2.858257 4.832229 6.592912 26 C 3.957640 4.230537 4.394417 11.253339 4.541659 27 C 4.286510 4.257671 5.157166 11.402659 4.592828 28 C 5.350751 4.781418 6.512091 12.711650 5.403042 29 C 6.051405 5.254596 7.186047 13.809900 6.095259 30 C 5.823485 5.228216 6.663107 13.695453 6.055993 31 C 4.846496 4.735952 5.331369 12.482962 5.329606 32 H 2.100616 2.150656 6.333930 9.546146 1.081663 33 H 3.230938 2.150396 6.103614 12.181207 3.146720 34 H 3.242441 4.990799 1.872158 8.084275 4.356825 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859358 8.892604 3.348997 7.722078 8.169182 37 H 6.822574 9.040810 4.065995 5.637479 8.038258 38 H 7.993616 10.234022 5.828130 3.490046 9.040016 39 H 6.579099 8.604983 4.881073 3.490969 7.419543 40 H 5.108912 7.160911 2.511429 5.648299 6.178950 41 H 4.072648 4.328644 4.902458 10.587077 4.387735 42 H 6.988589 5.960186 8.262368 14.807793 6.902759 43 H 6.628586 5.918270 7.425753 14.614156 6.840131 44 H 3.262605 3.967650 4.052726 10.891573 4.125043 45 H 2.527134 4.201039 2.745382 9.134488 3.762447 46 H 5.590980 6.852751 2.959203 9.580338 6.575515 47 H 6.617593 7.836830 3.472904 10.541611 7.684863 48 H 6.029064 6.810070 4.157570 11.271064 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732619 4.781334 3.914692 4.691861 18 C 6.619166 4.331639 4.226599 3.661971 4.345315 19 C 10.280018 8.883220 8.850714 8.889018 9.228094 20 C 7.320521 5.299247 5.225587 4.916120 5.463737 21 C 8.294831 6.323228 6.462144 6.129667 6.763791 22 C 9.165998 7.399235 7.522839 7.323899 7.872013 23 C 9.168624 7.597674 7.555122 7.514638 7.902953 24 C 8.297141 6.772465 6.532917 6.569593 6.831165 25 C 7.330948 5.582335 5.284274 5.209799 5.523562 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558732 2.529371 3.631771 3.688146 28 C 4.185278 4.691551 3.804255 4.784201 4.697723 29 C 4.494315 5.048777 4.347008 5.135726 5.138225 30 C 4.200981 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552472 33 H 1.080664 2.847656 3.526292 4.801459 5.821267 34 H 4.363943 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080999 5.685928 5.840159 4.953271 5.697672 37 H 8.534430 6.468483 6.753691 6.299223 7.052523 38 H 9.997460 8.253914 8.482765 8.257870 8.857808 39 H 8.553752 7.242089 6.880415 7.045114 7.164648 40 H 6.797406 5.117042 4.578731 4.582205 4.736067 41 H 3.863144 3.802523 2.722930 3.875165 3.838191 42 H 5.318336 6.093921 5.431328 6.189490 6.109569 43 H 4.864532 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988103 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758209 7.926013 7.030307 8.799310 7.104434 33 H 5.676931 7.564192 7.156227 11.192508 8.008396 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359464 5.080251 4.953296 9.799772 6.063466 45 H 2.558973 3.872418 3.486080 8.044668 4.415516 46 H 2.756285 4.797809 4.168873 8.518048 5.050299 47 H 2.702954 4.532691 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999722 8.949291 7.849505 6.649629 27 C 8.627092 9.520719 9.268772 8.057575 6.989295 28 C 10.013390 10.905028 10.627664 9.395686 8.354496 29 C 10.780256 11.773030 11.622379 10.444191 9.319612 30 C 10.267464 11.363592 11.376932 10.291421 9.073729 31 C 8.911884 10.034657 10.110803 9.076647 7.824021 32 H 7.864000 8.295886 8.019383 7.269289 6.781699 33 H 9.012499 9.970225 10.029818 9.139164 8.090581 34 H 5.029990 5.920673 5.768063 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290405 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951749 8.568086 7.305825 6.341266 42 H 11.858827 12.839142 12.658992 11.460995 10.359968 43 H 11.003271 12.152278 12.248430 11.207977 9.956717 44 H 7.009049 8.164356 8.485001 7.726748 6.498025 45 H 5.334286 6.431838 6.740008 6.042418 4.861747 46 H 6.414794 7.393734 7.255770 6.089324 4.861996 47 H 6.811159 7.960482 8.092412 7.110145 5.798325 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507796 5.412858 6.188468 6.973891 7.048311 33 H 3.029076 3.507935 3.875427 3.858525 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272393 9.073489 10.446865 11.099647 10.461896 38 H 9.975342 10.539762 11.925058 12.764334 12.310600 39 H 8.075390 8.097066 9.379259 10.520252 10.510309 40 H 5.840381 6.067555 7.410608 8.422288 8.265234 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685514 4.786138 5.491307 5.257801 47 H 4.009231 4.748972 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364421 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984713 4.935541 0.000000 35 H 2.822147 7.099984 4.714203 3.478505 0.000000 36 H 7.829290 8.731040 8.488444 5.171716 5.219331 37 H 9.082436 8.324442 9.186752 5.558882 6.815408 38 H 10.966878 9.044760 10.806494 6.942938 8.936762 39 H 9.374386 7.322390 9.420309 4.961572 8.060690 40 H 7.073827 6.434504 7.515114 2.703127 5.604240 41 H 3.371245 5.057999 4.092952 3.176184 4.531398 42 H 3.392061 7.731100 4.620589 6.934213 6.071461 43 H 2.137768 7.852808 3.940824 6.552823 4.572770 44 H 2.797187 5.163289 2.684556 3.641789 2.565135 45 H 4.096345 4.613386 3.793157 2.552761 3.055517 46 H 4.260151 7.309916 6.158290 2.615799 3.063792 47 H 4.433394 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765100 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732158 9.991807 7.243496 5.377656 42 H 11.087140 12.184171 13.834927 11.494828 9.443021 43 H 9.714824 11.114496 13.068578 11.478643 9.188311 44 H 5.966179 7.011665 8.965334 8.253344 6.074630 45 H 4.771192 5.428208 7.243908 6.627306 4.575070 46 H 5.814043 6.860935 8.424834 6.308791 3.967866 47 H 5.432709 7.011887 8.900534 7.515448 5.117088 48 H 6.732088 8.111672 9.907496 8.018163 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164218 6.067572 1.773178 0.000000 46 H 3.523857 6.455233 6.092838 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911585 4.844833 48 H 3.563052 5.188491 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716383352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172324442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -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 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000003043 -0.000001876 2 9 -0.000000458 -0.000001613 -0.000000980 3 9 0.000002201 0.000002629 0.000001244 4 8 0.000000639 0.000000816 0.000000204 5 7 -0.000002146 0.000001104 0.000000781 6 7 -0.000001991 0.000001138 0.000001176 7 7 -0.000002991 0.000002210 0.000001790 8 7 0.000000334 -0.000000924 -0.000000631 9 7 0.000000076 0.000001968 0.000001182 10 6 -0.000002750 0.000002313 0.000002211 11 6 -0.000002395 0.000000937 0.000001094 12 6 -0.000001466 -0.000000448 0.000000018 13 6 0.000000216 -0.000000076 -0.000000183 14 6 0.000000743 -0.000001301 -0.000000931 15 6 0.000002303 -0.000001046 -0.000001056 16 6 0.000000341 -0.000001684 -0.000001130 17 6 -0.000000397 -0.000002513 -0.000001639 18 6 0.000000088 -0.000001405 -0.000000814 19 6 0.000000238 0.000001338 0.000000969 20 6 0.000000026 -0.000000680 -0.000000402 21 6 -0.000000716 -0.000001024 -0.000000680 22 6 -0.000000588 -0.000000431 -0.000000144 23 6 -0.000000052 0.000000731 0.000000458 24 6 0.000000762 0.000001091 0.000000489 25 6 0.000000720 0.000000391 0.000000121 26 6 0.000000515 0.000000210 0.000000077 27 6 0.000001244 0.000001254 0.000000557 28 6 0.000001298 0.000001613 0.000000890 29 6 0.000001179 0.000000874 0.000000298 30 6 0.000000515 -0.000000230 -0.000000221 31 6 0.000000060 -0.000000484 -0.000000299 32 1 -0.000002958 0.000003072 0.000002494 33 1 -0.000002244 0.000000686 0.000000926 34 1 0.000000614 0.000000348 0.000000312 35 1 0.000000327 -0.000001976 -0.000001335 36 1 -0.000000659 -0.000003161 -0.000001859 37 1 -0.000001299 -0.000001876 -0.000000970 38 1 -0.000001226 -0.000000689 -0.000000214 39 1 0.000001376 0.000001904 0.000000986 40 1 0.000001317 0.000000706 0.000000196 41 1 0.000001449 0.000001848 0.000000920 42 1 0.000001357 0.000001156 0.000000510 43 1 0.000000139 -0.000000803 -0.000000540 44 1 -0.000001839 -0.000001021 -0.000000364 45 1 -0.000001712 -0.000000577 -0.000000041 46 1 0.000002715 -0.000000430 -0.000000771 47 1 0.000002717 -0.000001950 -0.000001734 48 1 0.000002601 -0.000000953 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000048 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 0.00D+00 DEPred=-1.39D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.88600184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54003 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.264378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476740 0.054008 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108410 10.875179 5.925184 7 7 0 2.701498 12.489252 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912756 10 6 0 3.051153 11.699306 5.502496 11 6 0 1.454731 12.114442 4.224615 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211173 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295235 5.915005 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024245 11.735317 5.973443 33 1 0 0.793846 12.501169 3.462048 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739557 7.104310 8.979502 37 1 0 -0.985693 6.852004 10.484583 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163968 4.934998 8.549190 40 1 0 1.454677 5.937268 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542983 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974825 11.057147 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858390 5.491482 2.827692 0.000000 6 N 5.917576 5.159556 6.045856 3.047680 1.349144 7 N 7.604052 5.269141 5.338172 4.416148 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619550 13.023933 8.918962 10.073618 10 C 7.198125 5.800809 5.913650 3.990305 2.080796 11 C 6.559099 3.966565 5.036754 3.752924 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302185 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184144 11.505255 12.134857 7.886119 9.076860 20 C 3.979980 7.583738 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763173 5.996311 6.959428 22 C 6.075093 9.888158 11.540052 6.874732 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249860 9.821589 5.529572 7.076195 25 C 4.973019 7.936086 8.907328 4.400387 6.065040 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046112 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992792 6.875017 6.525111 4.707907 3.122795 33 H 6.729542 3.346539 4.852770 4.245516 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236110 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426913 8.677551 11.295242 6.500009 7.202536 38 H 6.776696 10.749514 12.580608 7.893525 8.701424 39 H 7.115673 9.692863 9.658484 5.725151 7.416448 40 H 4.911195 7.321494 7.915236 3.567411 5.592554 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008799 43 H 7.368380 2.559783 4.514116 5.766953 5.365658 44 H 4.108955 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844578 6.735666 2.717856 2.046437 46 H 4.221857 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080908 11.158412 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846282 0.000000 11 C 2.203407 1.322025 5.621240 11.238240 2.086595 12 C 2.430438 3.594992 3.343565 9.958883 3.466709 13 C 3.268513 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995489 8.000928 2.305009 7.760191 7.315958 18 C 5.206147 7.320040 1.376169 6.856137 6.510291 19 C 8.151394 10.288450 6.471240 1.163345 9.003694 20 C 5.573501 7.803288 2.454856 5.389480 6.795817 21 C 6.460444 8.717497 3.724406 4.831534 7.646254 22 C 7.173286 9.427700 4.867728 3.509034 8.248522 23 C 7.104957 9.308398 5.075074 2.592286 8.078909 24 C 6.306506 8.455405 4.238822 3.509326 7.274765 25 C 5.490395 7.664125 2.858258 4.832229 6.592979 26 C 3.957613 4.230525 4.394417 11.253336 4.541634 27 C 4.286468 4.257658 5.157168 11.402654 4.592792 28 C 5.350703 4.781391 6.512092 12.711645 5.402993 29 C 6.051361 5.254558 7.186048 13.809896 6.095209 30 C 5.823451 5.228178 6.663108 13.695450 6.055951 31 C 4.846471 4.735925 5.331370 12.482960 5.329576 32 H 2.100616 2.150656 6.333963 9.546218 1.081664 33 H 3.230938 2.150395 6.103626 12.181238 3.146720 34 H 3.242449 4.990828 1.872160 8.084272 4.356845 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859381 8.892610 3.348997 7.722076 8.169203 37 H 6.822575 9.040801 4.065991 5.637480 8.038261 38 H 7.993626 10.234031 5.828127 3.490047 9.040035 39 H 6.579161 8.605073 4.881075 3.490968 7.419631 40 H 5.108977 7.160994 2.511432 5.648299 6.179032 41 H 4.072606 4.328644 4.902460 10.587072 4.387704 42 H 6.988542 5.960143 8.262370 14.807788 6.902703 43 H 6.628556 5.918227 7.425753 14.614154 6.840090 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029049 6.810066 4.157567 11.271057 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732612 4.781331 3.914692 4.691865 18 C 6.619176 4.331636 4.226597 3.661970 4.345315 19 C 10.280052 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463735 21 C 8.294830 6.323212 6.462134 6.129663 6.763791 22 C 9.166005 7.399223 7.522830 7.323896 7.872012 23 C 9.168654 7.597675 7.555120 7.514636 7.902948 24 C 8.297192 6.772478 6.532923 6.569593 6.831157 25 C 7.330996 5.582350 5.284281 5.209800 5.523554 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185273 4.691546 3.804255 4.784205 4.697730 29 C 4.494298 5.048773 4.347008 5.135729 5.138231 30 C 4.200959 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821275 34 H 4.363970 2.663330 1.921356 2.472350 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697678 37 H 8.534408 6.468455 6.753674 6.299217 7.052526 38 H 9.997454 8.253895 8.482752 8.257865 8.857809 39 H 8.553821 7.242112 6.880427 7.045115 7.164637 40 H 6.797473 5.117069 4.578748 4.582207 4.736055 41 H 3.863159 3.802518 2.722929 3.875169 3.838198 42 H 5.318317 6.093917 5.431328 6.189493 6.109575 43 H 4.864503 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809452 9.495017 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574570 11.406490 7.713096 32 H 6.758228 7.926044 7.030345 8.799380 7.104484 33 H 5.676929 7.564177 7.156228 11.192535 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080233 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949289 7.849511 6.649635 27 C 8.627081 9.520709 9.268768 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395691 8.354502 29 C 10.780246 11.773020 11.622376 10.444196 9.319619 30 C 10.267454 11.363583 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864035 8.295930 8.019449 7.269373 6.781777 33 H 9.012489 9.970223 10.029841 9.139209 8.090622 34 H 5.029981 5.920665 5.768061 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305830 6.341274 42 H 11.858817 12.839132 12.658989 11.461000 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334268 6.431823 6.740005 6.042428 4.861760 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811165 7.960486 8.092408 7.110134 5.798313 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507766 5.412811 6.188405 6.973829 7.048262 33 H 3.029093 3.507968 3.875455 3.858536 3.417123 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073472 10.446848 11.099630 10.461880 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075401 8.097078 9.379271 10.520264 10.510320 40 H 5.840396 6.067572 7.410624 8.422303 8.265248 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685520 4.786146 5.491313 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364388 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428310 4.984731 4.935570 0.000000 35 H 2.822147 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731073 8.488424 5.171716 5.219332 37 H 9.082420 8.324458 9.186720 5.558868 6.815402 38 H 10.966866 9.044793 10.806479 6.942927 8.936758 39 H 9.374397 7.322492 9.420373 4.961582 8.060692 40 H 7.073841 6.434595 7.515175 2.703148 5.604243 41 H 3.371245 5.057956 4.092993 3.176182 4.531401 42 H 3.392061 7.731031 4.620597 6.934213 6.071464 43 H 2.137768 7.852760 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565126 45 H 4.096349 4.613395 3.793151 2.552762 3.055526 46 H 4.260151 7.309916 6.158309 2.615795 3.063792 47 H 4.433394 8.529698 6.745954 3.862673 2.517371 48 H 3.079701 7.765085 5.621469 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243508 5.377675 42 H 11.087141 12.184154 13.834912 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478654 9.188323 44 H 5.966160 7.011630 8.965309 8.253361 6.074649 45 H 4.771188 5.428179 7.243886 6.627324 4.575096 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432719 7.011899 8.900542 7.515431 5.117067 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455239 6.092839 4.758836 4.400456 47 H 4.916999 6.925787 6.014494 4.911577 4.844840 48 H 3.563059 5.188498 4.586299 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717886691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173827295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1327 706. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000204 -0.000002988 -0.000001887 2 9 -0.000000548 -0.000001555 -0.000000857 3 9 0.000002032 0.000002652 0.000001354 4 8 0.000000627 0.000000684 0.000000538 5 7 -0.000001942 0.000000299 0.000000817 6 7 -0.000002496 0.000001712 0.000001490 7 7 -0.000002663 0.000002101 0.000001984 8 7 0.000000544 -0.000000858 -0.000000666 9 7 0.000000169 0.000001942 0.000001267 10 6 -0.000002668 0.000002304 0.000001699 11 6 -0.000002350 0.000001352 0.000001241 12 6 -0.000001388 -0.000000276 0.000000034 13 6 0.000000024 -0.000000251 -0.000000075 14 6 0.000000789 -0.000001271 -0.000000997 15 6 0.000002284 -0.000001239 -0.000001237 16 6 0.000000381 -0.000001572 -0.000001087 17 6 -0.000000320 -0.000002596 -0.000001488 18 6 -0.000000067 -0.000001386 -0.000000932 19 6 -0.000000022 0.000001425 0.000000779 20 6 0.000000021 -0.000000683 -0.000000494 21 6 -0.000000671 -0.000001117 -0.000000436 22 6 -0.000000781 -0.000000345 -0.000000112 23 6 0.000000204 0.000000642 0.000000382 24 6 0.000000828 0.000001075 0.000000593 25 6 0.000000795 0.000000422 0.000000120 26 6 0.000000503 0.000000153 -0.000000026 27 6 0.000001112 0.000001277 0.000000628 28 6 0.000001629 0.000001576 0.000000601 29 6 0.000001079 0.000000868 0.000000409 30 6 0.000000395 -0.000000185 -0.000000211 31 6 0.000000253 -0.000000572 -0.000000441 32 1 -0.000003046 0.000003025 0.000002489 33 1 -0.000002331 0.000000709 0.000000815 34 1 0.000000488 0.000000563 0.000000064 35 1 0.000000383 -0.000001981 -0.000001318 36 1 -0.000000743 -0.000003135 -0.000001911 37 1 -0.000001295 -0.000001916 -0.000000972 38 1 -0.000001242 -0.000000703 -0.000000224 39 1 0.000001371 0.000001936 0.000000965 40 1 0.000001340 0.000000693 0.000000216 41 1 0.000001463 0.000001852 0.000000908 42 1 0.000001379 0.000001158 0.000000469 43 1 0.000000177 -0.000000805 -0.000000543 44 1 -0.000001825 -0.000001017 -0.000000268 45 1 -0.000001700 -0.000000691 -0.000000135 46 1 0.000002706 -0.000000423 -0.000000759 47 1 0.000002735 -0.000001898 -0.000001712 48 1 0.000002593 -0.000000953 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000046 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -6.82D-12 DEPred=-1.26D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.37353436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.012374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476726 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108397 10.875176 5.925216 7 7 0 2.701529 12.489222 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051157 11.699287 5.502533 11 6 0 1.454762 12.114422 4.224618 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853078 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915033 8.134225 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800751 0.738565 29 6 0 0.393805 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735295 5.973499 33 1 0 0.793896 12.501144 3.462033 34 1 0 0.850296 7.942220 5.352174 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985712 6.851968 10.484577 38 1 0 0.697500 5.832642 11.965093 39 1 0 3.163993 4.935048 8.549194 40 1 0 1.454700 5.937311 7.061545 41 1 0 1.972475 8.706361 2.480772 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974818 11.057158 4.873906 45 1 0 -0.276673 10.078846 6.177616 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494580 3.601254 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858399 5.491498 2.827683 0.000000 6 N 5.917562 5.159565 6.045905 3.047687 1.349144 7 N 7.604054 5.269163 5.338194 4.416128 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619550 13.023940 8.918964 10.073598 10 C 7.198115 5.800826 5.913699 3.990299 2.080796 11 C 6.559108 3.966584 5.036755 3.752902 1.344753 12 C 4.052498 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763183 5.996320 6.959429 22 C 6.075093 9.888163 11.540062 6.874740 7.861840 23 C 6.759628 10.151787 11.112560 6.676679 7.915312 24 C 6.290320 9.249855 9.821586 5.529566 7.076163 25 C 4.973020 7.936081 8.907323 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992775 6.875035 6.525176 4.707905 3.122795 33 H 6.729562 3.346561 4.852739 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792882 37 H 4.426912 8.677563 11.295256 6.500022 7.202551 38 H 6.776694 10.749523 12.580623 7.893535 8.701429 39 H 7.115675 9.692854 9.658475 5.725140 7.416404 40 H 4.911198 7.321484 7.915222 3.567392 5.592507 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991350 6.008818 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108972 2.313022 6.127859 3.364892 2.072418 45 H 3.472618 3.844570 6.735673 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379378 6.626887 3.933199 5.938421 48 H 4.646039 3.475291 4.927539 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080877 11.158363 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846233 0.000000 11 C 2.203407 1.322025 5.621225 11.238208 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995468 8.000920 2.305009 7.760191 7.315938 18 C 5.206123 7.320021 1.376169 6.856137 6.510264 19 C 8.151363 10.288404 6.471241 1.163345 9.003646 20 C 5.573473 7.803259 2.454857 5.389480 6.795781 21 C 6.460429 8.717485 3.724408 4.831533 7.646233 22 C 7.173268 9.427680 4.867730 3.509034 8.248494 23 C 7.104926 9.308356 5.075075 2.592286 8.078863 24 C 6.306462 8.455344 4.238822 3.509326 7.274703 25 C 5.490351 7.664069 2.858258 4.832229 6.592921 26 C 3.957638 4.230536 4.394417 11.253339 4.541657 27 C 4.286506 4.257670 5.157167 11.402658 4.592825 28 C 5.350746 4.781416 6.512091 12.711650 5.403037 29 C 6.051400 5.254592 7.186047 13.809900 6.095254 30 C 5.823482 5.228212 6.663107 13.695453 6.055989 31 C 4.846493 4.735949 5.331369 12.482962 5.329603 32 H 2.100616 2.150656 6.333934 9.546155 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990803 1.872158 8.084275 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859360 8.892604 3.348997 7.722077 8.169184 37 H 6.822572 9.040807 4.065994 5.637479 8.038256 38 H 7.993616 10.234021 5.828129 3.490046 9.040017 39 H 6.579108 8.604995 4.881074 3.490969 7.419555 40 H 5.108922 7.160922 2.511430 5.648299 6.178961 41 H 4.072644 4.328644 4.902459 10.587077 4.387732 42 H 6.988584 5.960182 8.262369 14.807793 6.902754 43 H 6.628583 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967649 4.052726 10.891573 4.125043 45 H 2.527135 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852753 2.959202 9.580337 6.575515 47 H 6.617593 7.836831 3.472904 10.541610 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661971 4.345315 19 C 10.280022 8.883220 8.850713 8.889018 9.228093 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294830 6.323225 6.462143 6.129666 6.763791 22 C 9.165998 7.399234 7.522838 7.323899 7.872013 23 C 9.168627 7.597674 7.555122 7.514637 7.902952 24 C 8.297148 6.772467 6.532918 6.569593 6.831164 25 C 7.330955 5.582337 5.284275 5.209799 5.523561 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557223 3.558731 2.529371 3.631771 3.688146 28 C 4.185278 4.691551 3.804255 4.784202 4.697724 29 C 4.494314 5.048776 4.347008 5.135726 5.138226 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801459 5.821269 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685927 5.840159 4.953271 5.697673 37 H 8.534426 6.468479 6.753688 6.299222 7.052523 38 H 9.997458 8.253912 8.482763 8.257869 8.857808 39 H 8.553762 7.242093 6.880417 7.045114 7.164646 40 H 6.797416 5.117046 4.578734 4.582205 4.736065 41 H 3.863146 3.802523 2.722930 3.875166 3.838191 42 H 5.318334 6.093920 5.431328 6.189490 6.109570 43 H 4.864529 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713098 32 H 6.758211 7.926016 7.030310 8.799318 7.104439 33 H 5.676931 7.564190 7.156227 11.192511 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359463 5.080248 4.953295 9.799772 6.063465 45 H 2.558973 3.872417 3.486079 8.044668 4.415516 46 H 2.756285 4.797810 4.168873 8.518046 5.050299 47 H 2.702954 4.532692 4.421026 9.433052 5.596886 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849507 6.649630 27 C 8.627091 9.520718 9.268772 8.057576 6.989296 28 C 10.013388 10.905027 10.627664 9.395687 8.354497 29 C 10.780255 11.773029 11.622379 10.444192 9.319613 30 C 10.267462 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110802 9.076648 7.824022 32 H 7.864002 8.295890 8.019390 7.269300 6.781709 33 H 9.012497 9.970224 10.029821 9.139170 8.090587 34 H 5.029988 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568085 7.305826 6.341268 42 H 11.858825 12.839140 12.658992 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956718 44 H 7.009046 8.164353 8.485001 7.726749 6.498026 45 H 5.334283 6.431836 6.740008 6.042420 4.861749 46 H 6.414794 7.393734 7.255769 6.089323 4.861995 47 H 6.811160 7.960483 8.092411 7.110144 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412853 6.188461 6.973885 7.048306 33 H 3.029079 3.507940 3.875431 3.858527 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272391 9.073486 10.446863 11.099644 10.461894 38 H 9.975340 10.539760 11.925056 12.764332 12.310598 39 H 8.075392 8.097068 9.379262 10.520255 10.510311 40 H 5.840383 6.067558 7.410611 8.422290 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984715 4.935545 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829289 8.731043 8.488441 5.171716 5.219331 37 H 9.082434 8.324441 9.186747 5.558880 6.815407 38 H 10.966876 9.044762 10.806491 6.942937 8.936761 39 H 9.374387 7.322403 9.420317 4.961574 8.060690 40 H 7.073830 6.434516 7.515122 2.703131 5.604241 41 H 3.371245 5.057995 4.092957 3.176184 4.531398 42 H 3.392061 7.731093 4.620590 6.934213 6.071461 43 H 2.137768 7.852803 3.940822 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793156 2.552760 3.055518 46 H 4.260151 7.309917 6.158293 2.615798 3.063792 47 H 4.433395 8.529696 6.745952 3.862675 2.517371 48 H 3.079701 7.765099 5.621462 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991805 7.243498 5.377659 42 H 11.087140 12.184168 13.834925 11.494831 9.443023 43 H 9.714823 11.114493 13.068576 11.478645 9.188313 44 H 5.966176 7.011660 8.965331 8.253347 6.074633 45 H 4.771191 5.428204 7.243905 6.627309 4.575074 46 H 5.814044 6.860936 8.424834 6.308789 3.967864 47 H 5.432711 7.011888 8.900535 7.515445 5.117085 48 H 6.732089 8.111673 9.907496 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509636 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844833 48 H 3.563053 5.188492 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716410067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172351122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2942 2765. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000231 -0.000003040 -0.000001879 2 9 -0.000000467 -0.000001611 -0.000000976 3 9 0.000002190 0.000002630 0.000001251 4 8 0.000000633 0.000000814 0.000000221 5 7 -0.000002136 0.000001083 0.000000822 6 7 -0.000002008 0.000001151 0.000001175 7 7 -0.000002989 0.000002237 0.000001835 8 7 0.000000344 -0.000000921 -0.000000641 9 7 0.000000081 0.000001967 0.000001188 10 6 -0.000002756 0.000002292 0.000002180 11 6 -0.000002379 0.000000918 0.000001043 12 6 -0.000001459 -0.000000422 0.000000034 13 6 0.000000208 -0.000000081 -0.000000173 14 6 0.000000742 -0.000001302 -0.000000934 15 6 0.000002303 -0.000001059 -0.000001069 16 6 0.000000358 -0.000001674 -0.000001113 17 6 -0.000000397 -0.000002516 -0.000001628 18 6 0.000000084 -0.000001398 -0.000000840 19 6 0.000000220 0.000001344 0.000000952 20 6 0.000000030 -0.000000681 -0.000000407 21 6 -0.000000716 -0.000001031 -0.000000659 22 6 -0.000000596 -0.000000429 -0.000000141 23 6 -0.000000035 0.000000726 0.000000452 24 6 0.000000767 0.000001091 0.000000499 25 6 0.000000731 0.000000390 0.000000117 26 6 0.000000518 0.000000208 0.000000072 27 6 0.000001227 0.000001255 0.000000569 28 6 0.000001327 0.000001609 0.000000868 29 6 0.000001166 0.000000875 0.000000306 30 6 0.000000504 -0.000000228 -0.000000215 31 6 0.000000081 -0.000000489 -0.000000310 32 1 -0.000002961 0.000003070 0.000002499 33 1 -0.000002256 0.000000689 0.000000910 34 1 0.000000604 0.000000362 0.000000292 35 1 0.000000331 -0.000001978 -0.000001334 36 1 -0.000000667 -0.000003161 -0.000001858 37 1 -0.000001302 -0.000001878 -0.000000971 38 1 -0.000001228 -0.000000691 -0.000000214 39 1 0.000001375 0.000001908 0.000000985 40 1 0.000001318 0.000000708 0.000000199 41 1 0.000001452 0.000001846 0.000000920 42 1 0.000001360 0.000001156 0.000000505 43 1 0.000000142 -0.000000803 -0.000000540 44 1 -0.000001836 -0.000001022 -0.000000353 45 1 -0.000001710 -0.000000580 -0.000000051 46 1 0.000002714 -0.000000430 -0.000000770 47 1 0.000002719 -0.000001947 -0.000001733 48 1 0.000002601 -0.000000953 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000042 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= 3.55D-11 DEPred=-1.01D-11 R=-3.50D+00 Trust test=-3.50D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.06386843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.884717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824239 3 9 0 2.463414 9.476739 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925187 7 7 0 2.701500 12.489251 4.454482 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815039 4.264636 11.912756 10 6 0 3.051153 11.699305 5.502499 11 6 0 1.454733 12.114441 4.224615 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134224 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735316 5.973448 33 1 0 0.793850 12.501167 3.462046 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104310 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454679 5.937271 7.061542 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542981 10.955983 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491483 2.827692 0.000000 6 N 5.917575 5.159557 6.045860 3.047681 1.349144 7 N 7.604052 5.269142 5.338174 4.416147 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619551 13.023933 8.918962 10.073617 10 C 7.198124 5.800810 5.913654 3.990305 2.080796 11 C 6.559099 3.966566 5.036754 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134858 7.886120 9.076858 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763174 5.996312 6.959428 22 C 6.075093 9.888158 11.540053 6.874733 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290319 9.249860 9.821589 5.529572 7.076193 25 C 4.973019 7.936086 8.907327 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992790 6.875018 6.525117 4.707907 3.122795 33 H 6.729543 3.346540 4.852767 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792883 37 H 4.426913 8.677552 11.295242 6.500010 7.202537 38 H 6.776695 10.749515 12.580609 7.893525 8.701424 39 H 7.115673 9.692863 9.658483 5.725151 7.416445 40 H 4.911195 7.321493 7.915235 3.567409 5.592551 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887209 4.508559 2.599714 5.991348 6.008800 43 H 7.368380 2.559783 4.514116 5.766953 5.365660 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472619 3.844578 6.735667 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927547 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080906 11.158409 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846279 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000928 2.305009 7.760191 7.315956 18 C 5.206145 7.320038 1.376169 6.856137 6.510289 19 C 8.151392 10.288447 6.471240 1.163345 9.003691 20 C 5.573499 7.803286 2.454857 5.389480 6.795814 21 C 6.460443 8.717496 3.724406 4.831534 7.646253 22 C 7.173285 9.427699 4.867729 3.509034 8.248520 23 C 7.104956 9.308395 5.075074 2.592286 8.078906 24 C 6.306503 8.455401 4.238822 3.509326 7.274761 25 C 5.490392 7.664121 2.858258 4.832229 6.592975 26 C 3.957615 4.230525 4.394417 11.253336 4.541636 27 C 4.286471 4.257659 5.157167 11.402654 4.592794 28 C 5.350706 4.781393 6.512092 12.711645 5.402996 29 C 6.051364 5.254560 7.186048 13.809896 6.095212 30 C 5.823454 5.228180 6.663108 13.695451 6.055954 31 C 4.846473 4.735926 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333961 9.546214 1.081664 33 H 3.230938 2.150396 6.103625 12.181236 3.146720 34 H 3.242449 4.990827 1.872160 8.084273 4.356844 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859379 8.892609 3.348997 7.722076 8.169202 37 H 6.822574 9.040801 4.065991 5.637480 8.038261 38 H 7.993626 10.234030 5.828127 3.490047 9.040033 39 H 6.579158 8.605068 4.881075 3.490968 7.419627 40 H 5.108973 7.160989 2.511432 5.648299 6.179028 41 H 4.072609 4.328644 4.902459 10.587072 4.387707 42 H 6.988545 5.960146 8.262370 14.807789 6.902707 43 H 6.628558 5.918230 7.425753 14.614154 6.840092 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732612 4.781331 3.914692 4.691865 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225586 4.916118 5.463735 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166004 7.399224 7.522831 7.323896 7.872012 23 C 9.168652 7.597675 7.555120 7.514636 7.902948 24 C 8.297189 6.772478 6.532922 6.569593 6.831157 25 C 7.330993 5.582349 5.284281 5.209800 5.523555 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558728 2.529371 3.631774 3.688151 28 C 4.185273 4.691547 3.804255 4.784204 4.697730 29 C 4.494299 5.048774 4.347008 5.135729 5.138230 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526305 4.801459 5.821275 34 H 4.363968 2.663330 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534409 6.468457 6.753675 6.299218 7.052526 38 H 9.997455 8.253896 8.482753 8.257866 8.857809 39 H 8.553817 7.242111 6.880426 7.045115 7.164637 40 H 6.797469 5.117068 4.578747 4.582206 4.736055 41 H 3.863157 3.802518 2.722929 3.875169 3.838197 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574570 11.406490 7.713096 32 H 6.758227 7.926042 7.030343 8.799376 7.104481 33 H 5.676929 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236387 9.647089 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989302 28 C 10.013380 10.905018 10.627660 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291426 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864033 8.295927 8.019445 7.269369 6.781772 33 H 9.012489 9.970224 10.029840 9.139207 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.461000 10.359974 43 H 11.003263 12.152271 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960485 8.092408 7.110134 5.798314 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412815 6.188410 6.973833 7.048265 33 H 3.029092 3.507966 3.875453 3.858535 3.417123 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310588 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067572 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428309 4.984730 4.935568 0.000000 35 H 2.822147 7.099983 4.714190 3.478507 0.000000 36 H 7.829288 8.731071 8.488424 5.171716 5.219332 37 H 9.082421 8.324457 9.186722 5.558869 6.815403 38 H 10.966866 9.044790 10.806480 6.942928 8.936758 39 H 9.374396 7.322486 9.420369 4.961582 8.060692 40 H 7.073840 6.434590 7.515171 2.703147 5.604243 41 H 3.371245 5.057960 4.092990 3.176182 4.531401 42 H 3.392061 7.731035 4.620596 6.934213 6.071464 43 H 2.137768 7.852763 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309917 6.158308 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862673 2.517371 48 H 3.079701 7.765087 5.621468 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243507 5.377674 42 H 11.087140 12.184155 13.834913 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966161 7.011632 8.965311 8.253360 6.074648 45 H 4.771188 5.428181 7.243887 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308778 3.967851 47 H 5.432718 7.011898 8.900541 7.515431 5.117068 48 H 6.732093 8.111673 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717818463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173759091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3085 755. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000237 -0.000002980 -0.000001903 2 9 -0.000000520 -0.000001560 -0.000000870 3 9 0.000002054 0.000002646 0.000001337 4 8 0.000000619 0.000000699 0.000000515 5 7 -0.000001879 0.000000373 0.000000756 6 7 -0.000002474 0.000001725 0.000001477 7 7 -0.000002714 0.000002133 0.000001823 8 7 0.000000473 -0.000000853 -0.000000618 9 7 0.000000119 0.000001969 0.000001222 10 6 -0.000002710 0.000002200 0.000001861 11 6 -0.000002411 0.000001336 0.000001299 12 6 -0.000001374 -0.000000298 0.000000024 13 6 0.000000038 -0.000000234 -0.000000098 14 6 0.000000777 -0.000001269 -0.000000992 15 6 0.000002287 -0.000001218 -0.000001220 16 6 0.000000424 -0.000001605 -0.000001075 17 6 -0.000000299 -0.000002602 -0.000001491 18 6 0.000000002 -0.000001394 -0.000000970 19 6 0.000000215 0.000001292 0.000000983 20 6 0.000000014 -0.000000682 -0.000000485 21 6 -0.000000682 -0.000001102 -0.000000515 22 6 -0.000000879 -0.000000302 -0.000000068 23 6 0.000000095 0.000000700 0.000000324 24 6 0.000000827 0.000001094 0.000000434 25 6 0.000000740 0.000000444 0.000000126 26 6 0.000000494 0.000000162 -0.000000022 27 6 0.000001113 0.000001277 0.000000630 28 6 0.000001597 0.000001574 0.000000635 29 6 0.000001090 0.000000872 0.000000386 30 6 0.000000398 -0.000000186 -0.000000205 31 6 0.000000234 -0.000000579 -0.000000410 32 1 -0.000003009 0.000003043 0.000002493 33 1 -0.000002299 0.000000700 0.000000836 34 1 0.000000505 0.000000541 0.000000089 35 1 0.000000381 -0.000001984 -0.000001320 36 1 -0.000000743 -0.000003141 -0.000001898 37 1 -0.000001292 -0.000001924 -0.000000967 38 1 -0.000001231 -0.000000719 -0.000000201 39 1 0.000001401 0.000001927 0.000000978 40 1 0.000001347 0.000000697 0.000000232 41 1 0.000001461 0.000001852 0.000000905 42 1 0.000001377 0.000001158 0.000000471 43 1 0.000000173 -0.000000803 -0.000000545 44 1 -0.000001830 -0.000001019 -0.000000278 45 1 -0.000001702 -0.000000676 -0.000000137 46 1 0.000002704 -0.000000424 -0.000000762 47 1 0.000002732 -0.000001906 -0.000001715 48 1 0.000002593 -0.000000955 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000045 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= 4.09D-12 DEPred=-8.88D-12 R=-4.61D-01 Trust test=-4.61D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.08599868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55482 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.363610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706137 2 9 0 -2.014575 10.796685 2.824241 3 9 0 2.463392 9.476722 0.053988 4 8 0 1.049183 8.394205 4.507035 5 7 0 1.083143 11.159722 5.095716 6 7 0 2.108395 10.875176 5.925223 7 7 0 2.701536 12.489215 4.454504 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815047 4.264656 11.912759 10 6 0 3.051158 11.699283 5.502540 11 6 0 1.454769 12.114417 4.224617 12 6 0 -0.144500 10.404042 5.144506 13 6 0 -0.084156 9.167639 4.204674 14 6 0 -1.387674 8.321927 4.372470 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736830 11.211174 20 6 0 0.111806 6.450762 8.664152 21 6 0 -0.089852 6.417442 10.052383 22 6 0 0.857291 5.853073 10.892010 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251971 5.351366 8.964670 25 6 0 1.295254 5.915041 8.134226 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323683 2.033163 28 6 0 1.350277 9.800748 0.738562 29 6 0 0.393802 10.599930 0.128331 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144982 32 1 0 4.024239 11.735291 5.973509 33 1 0 0.793907 12.501137 3.462028 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104298 8.979495 37 1 0 -0.985718 6.851957 10.484576 38 1 0 0.697494 5.832632 11.965092 39 1 0 3.164000 4.935062 8.549195 40 1 0 1.454707 5.937323 7.061547 41 1 0 1.972472 8.706359 2.480770 42 1 0 0.542962 10.955973 -0.885307 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974817 11.057161 4.873905 45 1 0 -0.276674 10.078847 6.177615 46 1 0 -0.498258 6.482904 3.650938 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346448 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414150 3.858400 5.491502 2.827682 0.000000 6 N 5.917561 5.159567 6.045915 3.047689 1.349144 7 N 7.604056 5.269167 5.338198 4.416123 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351246 9 N 9.344872 12.619551 13.023941 8.918965 10.073595 10 C 7.198114 5.800829 5.913709 3.990298 2.080796 11 C 6.559112 3.966588 5.036754 3.752897 1.344753 12 C 4.052501 3.005824 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744789 3.803044 5.648895 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714952 6.302190 9.520447 4.940418 5.874493 18 C 2.541750 6.310325 8.754661 4.026180 5.293005 19 C 8.184145 11.505256 12.134864 7.886122 9.076837 20 C 3.979980 7.583740 9.424506 4.683724 5.987615 21 C 4.700482 8.667663 10.763185 5.996322 6.959432 22 C 6.075092 9.888165 11.540065 6.874742 7.861842 23 C 6.759628 10.151787 11.112560 6.676680 7.915309 24 C 6.290320 9.249853 9.821584 5.529564 7.076155 25 C 4.973021 7.936079 8.907320 4.400377 6.064999 26 C 5.254783 2.375997 3.627857 2.357635 2.958374 27 C 6.423553 3.626454 2.351176 2.647219 3.572778 28 C 7.602477 4.082177 1.346350 4.033659 4.571975 29 C 7.848388 3.620348 2.355913 4.946493 5.046134 30 C 6.926493 2.346925 3.614112 4.796913 4.628853 31 C 5.593852 1.355670 4.073099 3.684500 3.622596 32 H 7.992773 6.875038 6.525190 4.707905 3.122795 33 H 6.729567 3.346565 4.852731 4.245480 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236093 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600178 6.001778 6.792884 37 H 4.426912 8.677567 11.295261 6.500027 7.202558 38 H 6.776694 10.749526 12.580627 7.893539 8.701433 39 H 7.115675 9.692851 9.658471 5.725136 7.416392 40 H 4.911198 7.321480 7.915217 3.567387 5.592495 41 H 6.561699 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008822 43 H 7.368382 2.559783 4.514116 5.766954 5.365678 44 H 4.108977 2.313021 6.127859 3.364892 2.072419 45 H 3.472620 3.844568 6.735675 2.717858 2.046436 46 H 4.221851 4.646650 5.538264 2.603948 5.144010 47 H 3.518538 4.379378 6.626884 3.933199 5.938421 48 H 4.646038 3.475291 4.927536 3.337750 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428065 6.389123 0.000000 9 N 9.080871 11.158354 7.616916 0.000000 10 C 1.321595 1.358164 5.708357 9.846223 0.000000 11 C 2.203407 1.322025 5.621222 11.238202 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268524 4.342276 2.936266 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156388 10.327394 6.707127 16 C 4.710059 6.397469 1.304278 8.879970 5.967621 17 C 5.995466 8.000920 2.305009 7.760192 7.315935 18 C 5.206120 7.320018 1.376169 6.856138 6.510259 19 C 8.151358 10.288395 6.471242 1.163345 9.003637 20 C 5.573468 7.803253 2.454857 5.389481 6.795775 21 C 6.460429 8.717485 3.724409 4.831534 7.646232 22 C 7.173267 9.427678 4.867731 3.509034 8.248491 23 C 7.104921 9.308347 5.075075 2.592286 8.078854 24 C 6.306452 8.455330 4.238822 3.509326 7.274688 25 C 5.490340 7.664056 2.858257 4.832229 6.592907 26 C 3.957643 4.230538 4.394417 11.253340 4.541661 27 C 4.286514 4.257672 5.157166 11.402660 4.592832 28 C 5.350756 4.781420 6.512091 12.711651 5.403047 29 C 6.051408 5.254598 7.186047 13.809901 6.095264 30 C 5.823488 5.228218 6.663107 13.695454 6.055996 31 C 4.846498 4.735953 5.331370 12.482963 5.329608 32 H 2.100616 2.150657 6.333928 9.546142 1.081664 33 H 3.230938 2.150396 6.103613 12.181206 3.146720 34 H 3.242441 4.990797 1.872158 8.084276 4.356824 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859357 8.892605 3.348997 7.722078 8.169182 37 H 6.822575 9.040813 4.065995 5.637479 8.038260 38 H 7.993617 10.234023 5.828130 3.490046 9.040017 39 H 6.579095 8.604975 4.881073 3.490969 7.419536 40 H 5.108907 7.160904 2.511429 5.648299 6.178943 41 H 4.072652 4.328644 4.902458 10.587079 4.387738 42 H 6.988593 5.960189 8.262368 14.807794 6.902764 43 H 6.628588 5.918273 7.425753 14.614157 6.840134 44 H 3.262604 3.967650 4.052727 10.891574 4.125043 45 H 2.527133 4.201039 2.745382 9.134489 3.762447 46 H 5.590981 6.852750 2.959204 9.580339 6.575515 47 H 6.617593 7.836830 3.472904 10.541612 7.684863 48 H 6.029065 6.810070 4.157571 11.271065 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732621 4.781335 3.914692 4.691860 18 C 6.619166 4.331640 4.226599 3.661971 4.345315 19 C 10.280017 8.883220 8.850714 8.889019 9.228095 20 C 7.320520 5.299248 5.225588 4.916120 5.463737 21 C 8.294832 6.323230 6.462145 6.129667 6.763791 22 C 9.165999 7.399237 7.522840 7.323899 7.872013 23 C 9.168622 7.597674 7.555122 7.514638 7.902953 24 C 8.297137 6.772464 6.532916 6.569593 6.831166 25 C 7.330944 5.582334 5.284273 5.209799 5.523563 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558732 2.529371 3.631770 3.688145 28 C 4.185278 4.691552 3.804255 4.784201 4.697722 29 C 4.494316 5.048777 4.347008 5.135726 5.138224 30 C 4.200983 4.366716 3.844401 4.425719 4.666319 31 C 3.552318 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157570 6.595695 7.552473 33 H 1.080664 2.847657 3.526291 4.801458 5.821266 34 H 4.363941 2.663326 1.921355 2.472348 3.049197 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.081000 5.685930 5.840160 4.953271 5.697672 37 H 8.534433 6.468486 6.753693 6.299224 7.052522 38 H 9.997462 8.253917 8.482767 8.257870 8.857808 39 H 8.553746 7.242087 6.880414 7.045113 7.164649 40 H 6.797400 5.117039 4.578729 4.582204 4.736069 41 H 3.863143 3.802524 2.722930 3.875165 3.838190 42 H 5.318337 6.093921 5.431328 6.189489 6.109568 43 H 4.864533 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193499 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753114 4.188103 46 H 5.988102 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758208 7.926012 7.030305 8.799306 7.104431 33 H 5.676931 7.564194 7.156227 11.192506 8.008396 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765635 8.639023 13.542160 9.826067 44 H 3.359465 5.080253 4.953297 9.799773 6.063467 45 H 2.558973 3.872419 3.486080 8.044669 4.415516 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702954 4.532690 4.421025 9.433054 5.596886 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968039 8.999724 8.949291 7.849505 6.649628 27 C 8.627093 9.520720 9.268772 8.057574 6.989294 28 C 10.013391 10.905030 10.627664 9.395685 8.354495 29 C 10.780257 11.773031 11.622380 10.444190 9.319611 30 C 10.267465 11.363593 11.376932 10.291420 9.073728 31 C 8.911885 10.034658 10.110803 9.076646 7.824020 32 H 7.863999 8.295885 8.019379 7.269283 6.781694 33 H 9.012501 9.970226 10.029817 9.139161 8.090578 34 H 5.029991 5.920674 5.768064 4.661262 3.470917 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174452 8.951750 8.568086 7.305824 6.341266 42 H 11.858828 12.839143 12.658992 11.460994 10.359967 43 H 11.003272 12.152279 12.248431 11.207976 9.956717 44 H 7.009051 8.164358 8.485002 7.726747 6.498024 45 H 5.334288 6.431840 6.740009 6.042417 4.861745 46 H 6.414794 7.393735 7.255771 6.089325 4.861997 47 H 6.811158 7.960482 8.092412 7.110146 5.798326 48 H 7.818127 8.910503 8.888992 7.764527 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507798 5.412862 6.188473 6.973896 7.048315 33 H 3.029074 3.507932 3.875424 3.858524 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099649 10.461898 38 H 9.975343 10.539764 11.925059 12.764336 12.310602 39 H 8.075388 8.097065 9.379258 10.520251 10.510308 40 H 5.840379 6.067553 7.410607 8.422286 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030721 45 H 3.453170 4.465142 5.683978 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257801 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364424 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984712 4.935539 0.000000 35 H 2.822147 7.099984 4.714204 3.478505 0.000000 36 H 7.829290 8.731039 8.488446 5.171717 5.219331 37 H 9.082438 8.324443 9.186756 5.558883 6.815408 38 H 10.966880 9.044760 10.806496 6.942940 8.936762 39 H 9.374384 7.322382 9.420303 4.961571 8.060690 40 H 7.073826 6.434497 7.515108 2.703125 5.604240 41 H 3.371245 5.058004 4.092948 3.176184 4.531397 42 H 3.392061 7.731106 4.620587 6.934213 6.071461 43 H 2.137768 7.852811 3.940824 6.552823 4.572770 44 H 2.797186 5.163289 2.684557 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055516 46 H 4.260151 7.309917 6.158288 2.615799 3.063792 47 H 4.433394 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765102 5.621459 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991809 7.243494 5.377654 42 H 11.087140 12.184173 13.834929 11.494827 9.443019 43 H 9.714824 11.114498 13.068580 11.478642 9.188310 44 H 5.966181 7.011669 8.965337 8.253342 6.074627 45 H 4.771193 5.428212 7.243911 6.627304 4.575067 46 H 5.814042 6.860935 8.424834 6.308793 3.967868 47 H 5.432708 7.011885 8.900533 7.515449 5.117090 48 H 6.732087 8.111672 9.907497 8.018164 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455232 6.092838 4.758843 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844832 48 H 3.563051 5.188490 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715769857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171710991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000199 -0.000003063 -0.000001854 2 9 -0.000000473 -0.000001617 -0.000000976 3 9 0.000002195 0.000002632 0.000001248 4 8 0.000000636 0.000000816 0.000000184 5 7 -0.000002289 0.000001032 0.000000843 6 7 -0.000001934 0.000001127 0.000001146 7 7 -0.000002914 0.000002179 0.000001929 8 7 0.000000379 -0.000000930 -0.000000663 9 7 0.000000081 0.000001965 0.000001188 10 6 -0.000002740 0.000002404 0.000002115 11 6 -0.000002308 0.000000935 0.000001064 12 6 -0.000001481 -0.000000453 0.000000030 13 6 0.000000262 -0.000000064 -0.000000158 14 6 0.000000732 -0.000001322 -0.000000932 15 6 0.000002309 -0.000001038 -0.000001048 16 6 0.000000307 -0.000001657 -0.000001148 17 6 -0.000000447 -0.000002496 -0.000001642 18 6 0.000000036 -0.000001393 -0.000000807 19 6 0.000000138 0.000001399 0.000000874 20 6 0.000000038 -0.000000690 -0.000000362 21 6 -0.000000721 -0.000001020 -0.000000663 22 6 -0.000000502 -0.000000478 -0.000000168 23 6 -0.000000036 0.000000720 0.000000482 24 6 0.000000773 0.000001080 0.000000578 25 6 0.000000759 0.000000367 0.000000116 26 6 0.000000506 0.000000216 0.000000086 27 6 0.000001263 0.000001251 0.000000538 28 6 0.000001307 0.000001610 0.000000893 29 6 0.000001161 0.000000878 0.000000307 30 6 0.000000531 -0.000000234 -0.000000233 31 6 0.000000059 -0.000000468 -0.000000314 32 1 -0.000003003 0.000003065 0.000002477 33 1 -0.000002292 0.000000698 0.000000881 34 1 0.000000614 0.000000339 0.000000321 35 1 0.000000320 -0.000001973 -0.000001337 36 1 -0.000000640 -0.000003163 -0.000001868 37 1 -0.000001300 -0.000001870 -0.000000974 38 1 -0.000001228 -0.000000685 -0.000000222 39 1 0.000001361 0.000001910 0.000000990 40 1 0.000001312 0.000000712 0.000000181 41 1 0.000001450 0.000001845 0.000000925 42 1 0.000001358 0.000001155 0.000000511 43 1 0.000000140 -0.000000806 -0.000000536 44 1 -0.000001841 -0.000001016 -0.000000372 45 1 -0.000001715 -0.000000567 -0.000000034 46 1 0.000002716 -0.000000432 -0.000000771 47 1 0.000002718 -0.000001950 -0.000001735 48 1 0.000002602 -0.000000951 -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 0.000000204 RMS 0.000000048 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.32D-11 DEPred=-1.36D-11 R= 9.67D-01 Trust test= 9.67D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.53300582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.485579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476739 0.054008 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108410 10.875179 5.925185 7 7 0 2.701499 12.489252 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264636 11.912756 10 6 0 3.051153 11.699305 5.502496 11 6 0 1.454731 12.114442 4.224615 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251951 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735317 5.973444 33 1 0 0.793848 12.501168 3.462047 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852003 10.484583 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163968 4.935000 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542983 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057147 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858390 5.491482 2.827692 0.000000 6 N 5.917576 5.159556 6.045857 3.047680 1.349144 7 N 7.604052 5.269141 5.338172 4.416147 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619551 13.023933 8.918962 10.073618 10 C 7.198125 5.800809 5.913651 3.990305 2.080797 11 C 6.559099 3.966565 5.036753 3.752924 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184145 11.505256 12.134857 7.886119 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763173 5.996312 6.959429 22 C 6.075093 9.888158 11.540052 6.874732 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249860 9.821588 5.529571 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065039 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992792 6.875018 6.525112 4.707907 3.122795 33 H 6.729542 3.346540 4.852768 4.245515 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426914 8.677552 11.295242 6.500009 7.202537 38 H 6.776696 10.749515 12.580609 7.893525 8.701425 39 H 7.115673 9.692863 9.658483 5.725150 7.416446 40 H 4.911195 7.321493 7.915235 3.567410 5.592552 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008799 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844578 6.735666 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080907 11.158411 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846282 0.000000 11 C 2.203407 1.322025 5.621240 11.238239 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995489 8.000929 2.305009 7.760191 7.315958 18 C 5.206147 7.320040 1.376169 6.856137 6.510290 19 C 8.151394 10.288449 6.471240 1.163345 9.003694 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460445 8.717497 3.724406 4.831534 7.646255 22 C 7.173287 9.427700 4.867728 3.509034 8.248522 23 C 7.104957 9.308397 5.075074 2.592286 8.078908 24 C 6.306505 8.455403 4.238822 3.509326 7.274763 25 C 5.490394 7.664123 2.858258 4.832229 6.592977 26 C 3.957614 4.230525 4.394417 11.253336 4.541635 27 C 4.286468 4.257658 5.157167 11.402654 4.592792 28 C 5.350704 4.781391 6.512092 12.711644 5.402993 29 C 6.051361 5.254558 7.186048 13.809896 6.095209 30 C 5.823452 5.228178 6.663108 13.695450 6.055952 31 C 4.846471 4.735925 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333963 9.546217 1.081664 33 H 3.230938 2.150395 6.103625 12.181237 3.146720 34 H 3.242449 4.990828 1.872160 8.084272 4.356845 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859381 8.892610 3.348997 7.722076 8.169203 37 H 6.822576 9.040802 4.065991 5.637480 8.038262 38 H 7.993627 10.234031 5.828127 3.490047 9.040035 39 H 6.579160 8.605071 4.881075 3.490968 7.419629 40 H 5.108975 7.160992 2.511432 5.648299 6.179030 41 H 4.072606 4.328644 4.902459 10.587071 4.387704 42 H 6.988542 5.960143 8.262370 14.807788 6.902704 43 H 6.628556 5.918228 7.425753 14.614154 6.840090 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852762 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280052 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463735 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166005 7.399224 7.522831 7.323896 7.872012 23 C 9.168654 7.597675 7.555120 7.514636 7.902948 24 C 8.297191 6.772478 6.532922 6.569592 6.831157 25 C 7.330995 5.582349 5.284281 5.209799 5.523555 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558727 2.529371 3.631774 3.688152 28 C 4.185272 4.691546 3.804255 4.784205 4.697730 29 C 4.494298 5.048773 4.347008 5.135729 5.138230 30 C 4.200959 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821275 34 H 4.363969 2.663330 1.921356 2.472350 3.049195 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534409 6.468457 6.753674 6.299218 7.052526 38 H 9.997455 8.253896 8.482753 8.257866 8.857809 39 H 8.553819 7.242111 6.880426 7.045115 7.164637 40 H 6.797471 5.117068 4.578747 4.582206 4.736055 41 H 3.863158 3.802518 2.722929 3.875169 3.838198 42 H 5.318316 6.093917 5.431328 6.189493 6.109575 43 H 4.864504 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201851 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758228 7.926044 7.030345 8.799379 7.104484 33 H 5.676929 7.564178 7.156228 11.192535 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639022 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773020 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864035 8.295930 8.019448 7.269372 6.781775 33 H 9.012489 9.970224 10.029841 9.139208 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811165 7.960486 8.092408 7.110134 5.798313 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507766 5.412812 6.188406 6.973830 7.048262 33 H 3.029093 3.507967 3.875454 3.858535 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539747 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364388 0.000000 33 H 2.966280 4.162824 0.000000 34 H 4.428310 4.984731 4.935570 0.000000 35 H 2.822148 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731073 8.488424 5.171716 5.219332 37 H 9.082421 8.324458 9.186721 5.558868 6.815403 38 H 10.966866 9.044793 10.806480 6.942927 8.936758 39 H 9.374396 7.322489 9.420371 4.961582 8.060692 40 H 7.073840 6.434592 7.515173 2.703147 5.604243 41 H 3.371245 5.057957 4.092991 3.176182 4.531401 42 H 3.392061 7.731031 4.620596 6.934213 6.071464 43 H 2.137768 7.852760 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565126 45 H 4.096349 4.613394 3.793151 2.552762 3.055526 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862674 2.517371 48 H 3.079700 7.765086 5.621468 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243507 5.377674 42 H 11.087141 12.184155 13.834913 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966161 7.011632 8.965310 8.253360 6.074648 45 H 4.771188 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424834 6.308778 3.967850 47 H 5.432718 7.011898 8.900542 7.515431 5.117068 48 H 6.732093 8.111674 9.907496 8.018153 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911577 4.844840 48 H 3.563060 5.188498 4.586299 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717859603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173800195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.22D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2848 1483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000002982 -0.000001894 2 9 -0.000000545 -0.000001554 -0.000000855 3 9 0.000002027 0.000002654 0.000001357 4 8 0.000000614 0.000000689 0.000000541 5 7 -0.000001866 0.000000279 0.000000795 6 7 -0.000002534 0.000001727 0.000001534 7 7 -0.000002676 0.000002069 0.000001970 8 7 0.000000549 -0.000000859 -0.000000647 9 7 0.000000173 0.000001941 0.000001270 10 6 -0.000002669 0.000002298 0.000001679 11 6 -0.000002393 0.000001417 0.000001244 12 6 -0.000001384 -0.000000275 0.000000030 13 6 0.000000027 -0.000000268 -0.000000074 14 6 0.000000789 -0.000001279 -0.000000997 15 6 0.000002284 -0.000001244 -0.000001242 16 6 0.000000376 -0.000001565 -0.000001080 17 6 -0.000000309 -0.000002599 -0.000001492 18 6 -0.000000058 -0.000001389 -0.000000944 19 6 0.000000010 0.000001404 0.000000808 20 6 0.000000022 -0.000000683 -0.000000496 21 6 -0.000000678 -0.000001115 -0.000000442 22 6 -0.000000819 -0.000000326 -0.000000094 23 6 0.000000200 0.000000645 0.000000379 24 6 0.000000831 0.000001078 0.000000547 25 6 0.000000788 0.000000427 0.000000112 26 6 0.000000497 0.000000155 -0.000000033 27 6 0.000001106 0.000001280 0.000000629 28 6 0.000001641 0.000001572 0.000000593 29 6 0.000001076 0.000000870 0.000000413 30 6 0.000000393 -0.000000184 -0.000000211 31 6 0.000000258 -0.000000582 -0.000000439 32 1 -0.000003032 0.000003019 0.000002500 33 1 -0.000002326 0.000000705 0.000000825 34 1 0.000000481 0.000000569 0.000000059 35 1 0.000000387 -0.000001982 -0.000001318 36 1 -0.000000746 -0.000003136 -0.000001907 37 1 -0.000001295 -0.000001916 -0.000000973 38 1 -0.000001241 -0.000000704 -0.000000220 39 1 0.000001375 0.000001933 0.000000965 40 1 0.000001339 0.000000690 0.000000224 41 1 0.000001462 0.000001852 0.000000907 42 1 0.000001381 0.000001158 0.000000467 43 1 0.000000177 -0.000000804 -0.000000544 44 1 -0.000001821 -0.000001021 -0.000000266 45 1 -0.000001699 -0.000000690 -0.000000138 46 1 0.000002704 -0.000000423 -0.000000759 47 1 0.000002736 -0.000001897 -0.000001713 48 1 0.000002593 -0.000000953 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 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 0.000000206 RMS 0.000000048 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -5.91D-11 DEPred=-1.49D-11 R= 3.98D+00 Trust test= 3.98D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.77073027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.020425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476726 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108397 10.875177 5.925216 7 7 0 2.701529 12.489222 4.454500 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051157 11.699287 5.502533 11 6 0 1.454762 12.114422 4.224618 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736827 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853078 10.892010 23 6 0 2.034609 5.316327 10.349438 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915033 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800751 0.738565 29 6 0 0.393805 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024240 11.735295 5.973498 33 1 0 0.793895 12.501144 3.462033 34 1 0 0.850296 7.942220 5.352174 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985712 6.851968 10.484577 38 1 0 0.697500 5.832642 11.965093 39 1 0 3.163993 4.935048 8.549194 40 1 0 1.454700 5.937311 7.061545 41 1 0 1.972475 8.706361 2.480772 42 1 0 0.542965 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974819 11.057158 4.873906 45 1 0 -0.276673 10.078846 6.177616 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494580 3.601255 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858399 5.491498 2.827684 0.000000 6 N 5.917562 5.159565 6.045905 3.047687 1.349144 7 N 7.604054 5.269163 5.338194 4.416128 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344872 12.619551 13.023940 8.918964 10.073599 10 C 7.198115 5.800826 5.913699 3.990299 2.080796 11 C 6.559108 3.966584 5.036755 3.752902 1.344753 12 C 4.052498 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134864 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987618 21 C 4.700482 8.667660 10.763183 5.996320 6.959430 22 C 6.075093 9.888163 11.540063 6.874740 7.861841 23 C 6.759628 10.151787 11.112560 6.676679 7.915313 24 C 6.290320 9.249855 9.821586 5.529566 7.076163 25 C 4.973020 7.936081 8.907323 4.400380 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992775 6.875035 6.525176 4.707904 3.122795 33 H 6.729562 3.346561 4.852739 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792882 37 H 4.426912 8.677563 11.295256 6.500023 7.202551 38 H 6.776694 10.749523 12.580623 7.893536 8.701430 39 H 7.115675 9.692854 9.658475 5.725140 7.416404 40 H 4.911198 7.321484 7.915222 3.567392 5.592508 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991350 6.008818 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108972 2.313022 6.127859 3.364892 2.072418 45 H 3.472618 3.844570 6.735673 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379378 6.626887 3.933199 5.938421 48 H 4.646039 3.475291 4.927539 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080878 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846233 0.000000 11 C 2.203407 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932653 4.233658 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995468 8.000921 2.305009 7.760191 7.315938 18 C 5.206124 7.320021 1.376169 6.856138 6.510264 19 C 8.151364 10.288404 6.471241 1.163345 9.003647 20 C 5.573473 7.803259 2.454857 5.389481 6.795781 21 C 6.460430 8.717485 3.724408 4.831534 7.646234 22 C 7.173269 9.427680 4.867730 3.509034 8.248495 23 C 7.104927 9.308356 5.075075 2.592286 8.078863 24 C 6.306463 8.455344 4.238822 3.509326 7.274703 25 C 5.490351 7.664069 2.858257 4.832229 6.592921 26 C 3.957638 4.230536 4.394417 11.253339 4.541656 27 C 4.286506 4.257670 5.157167 11.402659 4.592825 28 C 5.350747 4.781415 6.512091 12.711650 5.403037 29 C 6.051400 5.254592 7.186047 13.809900 6.095254 30 C 5.823482 5.228212 6.663107 13.695453 6.055989 31 C 4.846493 4.735949 5.331370 12.482962 5.329603 32 H 2.100616 2.150656 6.333934 9.546155 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990803 1.872158 8.084276 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859360 8.892604 3.348997 7.722078 8.169184 37 H 6.822572 9.040808 4.065994 5.637479 8.038257 38 H 7.993616 10.234022 5.828130 3.490046 9.040017 39 H 6.579109 8.604995 4.881074 3.490969 7.419556 40 H 5.108922 7.160922 2.511430 5.648299 6.178961 41 H 4.072644 4.328644 4.902459 10.587078 4.387732 42 H 6.988584 5.960181 8.262369 14.807793 6.902753 43 H 6.628583 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967649 4.052726 10.891574 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590980 6.852752 2.959202 9.580337 6.575515 47 H 6.617593 7.836830 3.472904 10.541611 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661971 4.345315 19 C 10.280023 8.883221 8.850714 8.889018 9.228094 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294830 6.323225 6.462143 6.129666 6.763791 22 C 9.165998 7.399234 7.522838 7.323899 7.872013 23 C 9.168628 7.597674 7.555122 7.514637 7.902952 24 C 8.297148 6.772467 6.532918 6.569593 6.831164 25 C 7.330955 5.582337 5.284275 5.209799 5.523561 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557224 3.558731 2.529371 3.631771 3.688146 28 C 4.185278 4.691551 3.804255 4.784202 4.697724 29 C 4.494314 5.048776 4.347008 5.135726 5.138226 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552316 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801459 5.821269 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685927 5.840159 4.953271 5.697673 37 H 8.534426 6.468479 6.753688 6.299222 7.052523 38 H 9.997458 8.253912 8.482764 8.257869 8.857808 39 H 8.553762 7.242093 6.880417 7.045114 7.164646 40 H 6.797416 5.117046 4.578734 4.582205 4.736065 41 H 3.863146 3.802523 2.722930 3.875166 3.838191 42 H 5.318334 6.093920 5.431328 6.189490 6.109570 43 H 4.864529 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988105 4.210845 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406492 7.713098 32 H 6.758211 7.926016 7.030311 8.799318 7.104439 33 H 5.676931 7.564190 7.156227 11.192512 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359463 5.080248 4.953295 9.799773 6.063465 45 H 2.558973 3.872417 3.486079 8.044669 4.415516 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849507 6.649630 27 C 8.627091 9.520718 9.268772 8.057576 6.989296 28 C 10.013388 10.905027 10.627664 9.395687 8.354497 29 C 10.780255 11.773029 11.622379 10.444192 9.319613 30 C 10.267462 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.864003 8.295890 8.019391 7.269300 6.781709 33 H 9.012497 9.970224 10.029821 9.139170 8.090587 34 H 5.029989 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305826 6.341268 42 H 11.858825 12.839141 12.658992 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956719 44 H 7.009046 8.164354 8.485001 7.726749 6.498026 45 H 5.334283 6.431836 6.740008 6.042420 4.861749 46 H 6.414794 7.393734 7.255769 6.089322 4.861995 47 H 6.811160 7.960483 8.092411 7.110143 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412853 6.188461 6.973884 7.048305 33 H 3.029079 3.507940 3.875431 3.858527 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272391 9.073486 10.446863 11.099644 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075392 8.097068 9.379262 10.520255 10.510311 40 H 5.840383 6.067558 7.410611 8.422290 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966286 4.162825 0.000000 34 H 4.428309 4.984715 4.935545 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829289 8.731043 8.488441 5.171716 5.219331 37 H 9.082434 8.324442 9.186747 5.558880 6.815407 38 H 10.966876 9.044762 10.806491 6.942937 8.936761 39 H 9.374388 7.322404 9.420318 4.961574 8.060691 40 H 7.073830 6.434516 7.515122 2.703131 5.604241 41 H 3.371245 5.057995 4.092957 3.176184 4.531398 42 H 3.392061 7.731092 4.620590 6.934213 6.071461 43 H 2.137768 7.852802 3.940822 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793156 2.552761 3.055518 46 H 4.260151 7.309916 6.158293 2.615798 3.063792 47 H 4.433395 8.529696 6.745952 3.862674 2.517371 48 H 3.079701 7.765099 5.621462 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991805 7.243498 5.377659 42 H 11.087140 12.184168 13.834926 11.494831 9.443023 43 H 9.714823 11.114493 13.068576 11.478645 9.188314 44 H 5.966176 7.011660 8.965331 8.253347 6.074633 45 H 4.771191 5.428204 7.243905 6.627309 4.575074 46 H 5.814044 6.860935 8.424834 6.308789 3.967864 47 H 5.432711 7.011888 8.900535 7.515445 5.117085 48 H 6.732089 8.111673 9.907496 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509636 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844833 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716154735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172095793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3504 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3336 928. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 -0.000003042 -0.000001886 2 9 -0.000000472 -0.000001612 -0.000000976 3 9 0.000002187 0.000002630 0.000001252 4 8 0.000000631 0.000000812 0.000000228 5 7 -0.000002146 0.000001092 0.000000867 6 7 -0.000002032 0.000001141 0.000001117 7 7 -0.000002973 0.000002287 0.000001862 8 7 0.000000335 -0.000000923 -0.000000647 9 7 0.000000087 0.000001964 0.000001193 10 6 -0.000002749 0.000002288 0.000002182 11 6 -0.000002377 0.000000847 0.000001019 12 6 -0.000001455 -0.000000401 0.000000046 13 6 0.000000211 -0.000000076 -0.000000176 14 6 0.000000737 -0.000001299 -0.000000933 15 6 0.000002306 -0.000001063 -0.000001072 16 6 0.000000369 -0.000001671 -0.000001109 17 6 -0.000000401 -0.000002517 -0.000001617 18 6 0.000000091 -0.000001392 -0.000000855 19 6 0.000000169 0.000001373 0.000000908 20 6 0.000000029 -0.000000684 -0.000000409 21 6 -0.000000708 -0.000001035 -0.000000642 22 6 -0.000000563 -0.000000445 -0.000000155 23 6 -0.000000019 0.000000718 0.000000459 24 6 0.000000762 0.000001090 0.000000544 25 6 0.000000741 0.000000385 0.000000122 26 6 0.000000523 0.000000210 0.000000073 27 6 0.000001216 0.000001256 0.000000578 28 6 0.000001339 0.000001605 0.000000864 29 6 0.000001162 0.000000876 0.000000305 30 6 0.000000497 -0.000000226 -0.000000214 31 6 0.000000097 -0.000000491 -0.000000306 32 1 -0.000002962 0.000003074 0.000002497 33 1 -0.000002255 0.000000689 0.000000907 34 1 0.000000607 0.000000365 0.000000287 35 1 0.000000330 -0.000001980 -0.000001333 36 1 -0.000000671 -0.000003162 -0.000001856 37 1 -0.000001305 -0.000001877 -0.000000970 38 1 -0.000001231 -0.000000689 -0.000000220 39 1 0.000001370 0.000001911 0.000000984 40 1 0.000001317 0.000000709 0.000000195 41 1 0.000001453 0.000001846 0.000000919 42 1 0.000001361 0.000001156 0.000000504 43 1 0.000000143 -0.000000803 -0.000000541 44 1 -0.000001834 -0.000001025 -0.000000351 45 1 -0.000001713 -0.000000585 -0.000000054 46 1 0.000002712 -0.000000429 -0.000000770 47 1 0.000002719 -0.000001946 -0.000001733 48 1 0.000002600 -0.000000954 -0.000001085 ------------------------------------------------------------------- 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 0.000000168 RMS 0.000000043 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 4.91D-11 DEPred=-1.02D-11 R=-4.81D+00 Trust test=-4.81D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.38394925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00001 0.00001 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00001 -0.00001 -0.01007 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55480 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 -0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66017 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 -0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.108903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824239 3 9 0 2.463413 9.476739 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925187 7 7 0 2.701501 12.489250 4.454483 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815039 4.264636 11.912756 10 6 0 3.051153 11.699305 5.502499 11 6 0 1.454733 12.114440 4.224615 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417462 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295237 5.915007 8.134224 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800757 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735316 5.973449 33 1 0 0.793851 12.501166 3.462046 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985695 6.852001 10.484582 38 1 0 0.697515 5.832669 11.965098 39 1 0 3.163970 4.935002 8.549190 40 1 0 1.454679 5.937272 7.061542 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542981 10.955983 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873913 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491483 2.827692 0.000000 6 N 5.917575 5.159557 6.045860 3.047681 1.349144 7 N 7.604052 5.269142 5.338174 4.416146 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619551 13.023934 8.918962 10.073617 10 C 7.198124 5.800811 5.913655 3.990305 2.080796 11 C 6.559099 3.966567 5.036753 3.752922 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900305 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505256 12.134858 7.886120 9.076858 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763174 5.996312 6.959428 22 C 6.075093 9.888158 11.540053 6.874733 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290319 9.249860 9.821589 5.529572 7.076193 25 C 4.973019 7.936086 8.907327 4.400387 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992790 6.875019 6.525118 4.707907 3.122795 33 H 6.729543 3.346541 4.852766 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426913 8.677552 11.295243 6.500010 7.202537 38 H 6.776695 10.749515 12.580610 7.893525 8.701425 39 H 7.115673 9.692863 9.658483 5.725150 7.416444 40 H 4.911195 7.321493 7.915234 3.567409 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887209 4.508559 2.599714 5.991348 6.008801 43 H 7.368380 2.559783 4.514116 5.766953 5.365660 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844578 6.735667 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144013 47 H 3.518548 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927547 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080906 11.158408 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846279 0.000000 11 C 2.203407 1.322025 5.621239 11.238237 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000928 2.305009 7.760191 7.315956 18 C 5.206145 7.320038 1.376169 6.856137 6.510288 19 C 8.151392 10.288447 6.471241 1.163345 9.003691 20 C 5.573498 7.803285 2.454857 5.389480 6.795814 21 C 6.460443 8.717496 3.724406 4.831534 7.646253 22 C 7.173285 9.427698 4.867729 3.509034 8.248520 23 C 7.104955 9.308395 5.075074 2.592286 8.078905 24 C 6.306502 8.455400 4.238822 3.509326 7.274760 25 C 5.490391 7.664120 2.858258 4.832229 6.592974 26 C 3.957615 4.230526 4.394417 11.253336 4.541636 27 C 4.286471 4.257660 5.157167 11.402654 4.592795 28 C 5.350707 4.781393 6.512092 12.711645 5.402997 29 C 6.051364 5.254561 7.186048 13.809896 6.095213 30 C 5.823454 5.228181 6.663108 13.695451 6.055954 31 C 4.846473 4.735927 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333961 9.546213 1.081664 33 H 3.230938 2.150396 6.103625 12.181236 3.146720 34 H 3.242448 4.990826 1.872160 8.084273 4.356844 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859379 8.892609 3.348997 7.722076 8.169202 37 H 6.822574 9.040801 4.065991 5.637480 8.038261 38 H 7.993626 10.234030 5.828127 3.490047 9.040033 39 H 6.579157 8.605067 4.881075 3.490968 7.419625 40 H 5.108972 7.160988 2.511432 5.648299 6.179026 41 H 4.072609 4.328644 4.902459 10.587072 4.387707 42 H 6.988545 5.960147 8.262369 14.807789 6.902708 43 H 6.628558 5.918231 7.425753 14.614154 6.840093 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527142 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580331 6.575517 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225586 4.916118 5.463735 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166004 7.399224 7.522831 7.323896 7.872012 23 C 9.168652 7.597675 7.555120 7.514636 7.902948 24 C 8.297188 6.772477 6.532922 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558728 2.529371 3.631774 3.688151 28 C 4.185273 4.691547 3.804255 4.784204 4.697730 29 C 4.494299 5.048774 4.347008 5.135729 5.138230 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552470 33 H 1.080664 2.847655 3.526305 4.801458 5.821274 34 H 4.363968 2.663329 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534409 6.468457 6.753675 6.299218 7.052526 38 H 9.997455 8.253897 8.482753 8.257866 8.857809 39 H 8.553816 7.242110 6.880426 7.045115 7.164637 40 H 6.797468 5.117068 4.578747 4.582206 4.736055 41 H 3.863157 3.802518 2.722929 3.875169 3.838197 42 H 5.318318 6.093917 5.431328 6.189493 6.109574 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830118 6.574570 11.406490 7.713096 32 H 6.758227 7.926042 7.030342 8.799375 7.104481 33 H 5.676929 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889233 7.110347 6.236387 9.647089 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849510 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989301 28 C 10.013380 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864032 8.295926 8.019444 7.269368 6.781771 33 H 9.012489 9.970224 10.029840 9.139206 8.090619 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003263 12.152271 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498031 45 H 5.334269 6.431824 6.740005 6.042427 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960485 8.092408 7.110134 5.798314 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507769 5.412815 6.188411 6.973834 7.048266 33 H 3.029091 3.507965 3.875452 3.858535 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310588 39 H 8.075400 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422301 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966280 4.162825 0.000000 34 H 4.428309 4.984730 4.935568 0.000000 35 H 2.822147 7.099983 4.714190 3.478507 0.000000 36 H 7.829288 8.731070 8.488425 5.171716 5.219332 37 H 9.082421 8.324456 9.186722 5.558869 6.815403 38 H 10.966867 9.044790 10.806480 6.942928 8.936759 39 H 9.374396 7.322485 9.420368 4.961582 8.060692 40 H 7.073840 6.434589 7.515170 2.703146 5.604243 41 H 3.371245 5.057960 4.092989 3.176182 4.531401 42 H 3.392061 7.731036 4.620596 6.934213 6.071463 43 H 2.137768 7.852763 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309917 6.158307 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862673 2.517371 48 H 3.079701 7.765087 5.621467 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991792 7.243507 5.377673 42 H 11.087140 12.184155 13.834914 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966161 7.011632 8.965311 8.253360 6.074648 45 H 4.771188 5.428181 7.243888 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308778 3.967851 47 H 5.432718 7.011898 8.900541 7.515432 5.117069 48 H 6.732092 8.111673 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717830268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173770888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2794 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000209 -0.000002983 -0.000001902 2 9 -0.000000518 -0.000001557 -0.000000869 3 9 0.000002054 0.000002646 0.000001338 4 8 0.000000620 0.000000697 0.000000510 5 7 -0.000001854 0.000000362 0.000000711 6 7 -0.000002465 0.000001737 0.000001529 7 7 -0.000002731 0.000002090 0.000001791 8 7 0.000000495 -0.000000839 -0.000000658 9 7 0.000000199 0.000001921 0.000001292 10 6 -0.000002709 0.000002201 0.000001863 11 6 -0.000002424 0.000001403 0.000001327 12 6 -0.000001381 -0.000000314 0.000000013 13 6 0.000000034 -0.000000243 -0.000000096 14 6 0.000000780 -0.000001273 -0.000000984 15 6 0.000002286 -0.000001216 -0.000001218 16 6 0.000000394 -0.000001601 -0.000001088 17 6 -0.000000335 -0.000002590 -0.000001497 18 6 -0.000000029 -0.000001395 -0.000000947 19 6 -0.000000199 0.000001536 0.000000621 20 6 0.000000019 -0.000000679 -0.000000497 21 6 -0.000000663 -0.000001124 -0.000000406 22 6 -0.000000631 -0.000000418 -0.000000158 23 6 0.000000240 0.000000616 0.000000453 24 6 0.000000804 0.000001075 0.000000719 25 6 0.000000839 0.000000396 0.000000125 26 6 0.000000492 0.000000160 -0.000000023 27 6 0.000001120 0.000001277 0.000000623 28 6 0.000001590 0.000001576 0.000000636 29 6 0.000001094 0.000000871 0.000000388 30 6 0.000000403 -0.000000187 -0.000000207 31 6 0.000000225 -0.000000579 -0.000000413 32 1 -0.000003010 0.000003039 0.000002492 33 1 -0.000002294 0.000000698 0.000000844 34 1 0.000000503 0.000000542 0.000000091 35 1 0.000000384 -0.000001984 -0.000001320 36 1 -0.000000741 -0.000003143 -0.000001892 37 1 -0.000001317 -0.000001910 -0.000000974 38 1 -0.000001260 -0.000000699 -0.000000253 39 1 0.000001350 0.000001955 0.000000959 40 1 0.000001334 0.000000704 0.000000206 41 1 0.000001460 0.000001853 0.000000905 42 1 0.000001377 0.000001157 0.000000473 43 1 0.000000173 -0.000000803 -0.000000544 44 1 -0.000001830 -0.000001017 -0.000000279 45 1 -0.000001700 -0.000000674 -0.000000131 46 1 0.000002705 -0.000000424 -0.000000762 47 1 0.000002733 -0.000001906 -0.000001716 48 1 0.000002593 -0.000000955 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000049 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= 1.46D-11 DEPred=-9.11D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.64216673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.390666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706137 2 9 0 -2.014575 10.796685 2.824241 3 9 0 2.463392 9.476722 0.053988 4 8 0 1.049183 8.394205 4.507035 5 7 0 1.083143 11.159722 5.095716 6 7 0 2.108396 10.875177 5.925222 7 7 0 2.701536 12.489216 4.454503 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815046 4.264655 11.912758 10 6 0 3.051158 11.699283 5.502539 11 6 0 1.454769 12.114417 4.224617 12 6 0 -0.144500 10.404042 5.144505 13 6 0 -0.084156 9.167640 4.204674 14 6 0 -1.387674 8.321927 4.372470 15 6 0 -1.376579 7.099664 3.447252 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736830 11.211174 20 6 0 0.111806 6.450762 8.664153 21 6 0 -0.089852 6.417441 10.052383 22 6 0 0.857291 5.853072 10.892010 23 6 0 2.034610 5.316329 10.349438 24 6 0 2.251971 5.351366 8.964670 25 6 0 1.295254 5.915041 8.134226 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323683 2.033163 28 6 0 1.350277 9.800748 0.738562 29 6 0 0.393802 10.599930 0.128331 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448271 2.144982 32 1 0 4.024240 11.735291 5.973508 33 1 0 0.793906 12.501138 3.462028 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104299 8.979495 37 1 0 -0.985718 6.851956 10.484576 38 1 0 0.697494 5.832631 11.965092 39 1 0 3.164000 4.935062 8.549195 40 1 0 1.454707 5.937324 7.061547 41 1 0 1.972472 8.706359 2.480770 42 1 0 0.542962 10.955973 -0.885307 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974817 11.057161 4.873905 45 1 0 -0.276674 10.078847 6.177615 46 1 0 -0.498258 6.482904 3.650938 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346448 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414150 3.858400 5.491502 2.827682 0.000000 6 N 5.917561 5.159567 6.045915 3.047689 1.349144 7 N 7.604056 5.269166 5.338198 4.416123 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351247 9 N 9.344871 12.619550 13.023941 8.918964 10.073595 10 C 7.198114 5.800829 5.913709 3.990298 2.080796 11 C 6.559112 3.966587 5.036755 3.752897 1.344753 12 C 4.052501 3.005824 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744789 3.803044 5.648895 2.946743 5.025111 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714952 6.302190 9.520447 4.940418 5.874493 18 C 2.541750 6.310325 8.754661 4.026181 5.293005 19 C 8.184145 11.505255 12.134864 7.886122 9.076837 20 C 3.979980 7.583740 9.424506 4.683724 5.987616 21 C 4.700482 8.667663 10.763185 5.996322 6.959433 22 C 6.075092 9.888165 11.540065 6.874742 7.861843 23 C 6.759628 10.151787 11.112560 6.676680 7.915310 24 C 6.290320 9.249854 9.821584 5.529564 7.076155 25 C 4.973021 7.936080 8.907320 4.400377 6.065000 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572778 28 C 7.602477 4.082177 1.346350 4.033659 4.571975 29 C 7.848388 3.620348 2.355913 4.946494 5.046134 30 C 6.926493 2.346925 3.614112 4.796913 4.628853 31 C 5.593852 1.355670 4.073099 3.684500 3.622596 32 H 7.992773 6.875038 6.525189 4.707905 3.122795 33 H 6.729567 3.346565 4.852732 4.245480 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236093 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600179 6.001778 6.792884 37 H 4.426912 8.677567 11.295261 6.500027 7.202559 38 H 6.776694 10.749526 12.580627 7.893539 8.701434 39 H 7.115675 9.692851 9.658471 5.725136 7.416393 40 H 4.911199 7.321480 7.915217 3.567386 5.592495 41 H 6.561699 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008822 43 H 7.368382 2.559783 4.514116 5.766954 5.365678 44 H 4.108977 2.313021 6.127859 3.364892 2.072419 45 H 3.472620 3.844569 6.735675 2.717858 2.046436 46 H 4.221851 4.646650 5.538264 2.603948 5.144010 47 H 3.518538 4.379378 6.626884 3.933199 5.938421 48 H 4.646038 3.475291 4.927536 3.337750 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428065 6.389124 0.000000 9 N 9.080872 11.158355 7.616916 0.000000 10 C 1.321595 1.358164 5.708357 9.846224 0.000000 11 C 2.203408 1.322025 5.621223 11.238203 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268524 4.342276 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019266 5.690942 15 C 5.704374 6.833216 3.156388 10.327393 6.707127 16 C 4.710059 6.397469 1.304278 8.879969 5.967621 17 C 5.995466 8.000921 2.305009 7.760191 7.315936 18 C 5.206120 7.320018 1.376169 6.856137 6.510260 19 C 8.151358 10.288396 6.471241 1.163345 9.003638 20 C 5.573469 7.803254 2.454857 5.389480 6.795775 21 C 6.460430 8.717486 3.724409 4.831533 7.646233 22 C 7.173268 9.427679 4.867731 3.509034 8.248493 23 C 7.104922 9.308348 5.075075 2.592286 8.078855 24 C 6.306453 8.455331 4.238822 3.509326 7.274690 25 C 5.490341 7.664057 2.858257 4.832229 6.592908 26 C 3.957643 4.230537 4.394417 11.253339 4.541661 27 C 4.286513 4.257672 5.157166 11.402659 4.592831 28 C 5.350755 4.781420 6.512091 12.711651 5.403046 29 C 6.051408 5.254598 7.186047 13.809901 6.095263 30 C 5.823488 5.228218 6.663107 13.695454 6.055996 31 C 4.846498 4.735953 5.331370 12.482962 5.329608 32 H 2.100616 2.150657 6.333929 9.546144 1.081664 33 H 3.230938 2.150396 6.103614 12.181206 3.146720 34 H 3.242441 4.990797 1.872158 8.084276 4.356824 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859358 8.892605 3.348997 7.722078 8.169182 37 H 6.822576 9.040814 4.065995 5.637479 8.038261 38 H 7.993618 10.234024 5.828130 3.490046 9.040018 39 H 6.579095 8.604976 4.881073 3.490969 7.419537 40 H 5.108907 7.160904 2.511429 5.648299 6.178943 41 H 4.072652 4.328644 4.902458 10.587078 4.387738 42 H 6.988592 5.960189 8.262368 14.807794 6.902763 43 H 6.628588 5.918272 7.425753 14.614156 6.840134 44 H 3.262604 3.967650 4.052727 10.891574 4.125043 45 H 2.527133 4.201039 2.745382 9.134488 3.762447 46 H 5.590981 6.852750 2.959203 9.580339 6.575515 47 H 6.617593 7.836830 3.472904 10.541611 7.684863 48 H 6.029065 6.810070 4.157571 11.271065 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732621 4.781335 3.914692 4.691860 18 C 6.619166 4.331640 4.226599 3.661971 4.345315 19 C 10.280017 8.883220 8.850714 8.889018 9.228094 20 C 7.320520 5.299248 5.225588 4.916120 5.463737 21 C 8.294833 6.323230 6.462145 6.129667 6.763791 22 C 9.166000 7.399237 7.522841 7.323899 7.872013 23 C 9.168623 7.597675 7.555122 7.514638 7.902953 24 C 8.297138 6.772464 6.532916 6.569593 6.831166 25 C 7.330945 5.582334 5.284273 5.209799 5.523563 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558732 2.529371 3.631770 3.688145 28 C 4.185279 4.691552 3.804255 4.784201 4.697722 29 C 4.494316 5.048777 4.347008 5.135726 5.138224 30 C 4.200982 4.366716 3.844401 4.425719 4.666319 31 C 3.552318 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552473 33 H 1.080664 2.847656 3.526291 4.801459 5.821266 34 H 4.363942 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081000 5.685930 5.840160 4.953271 5.697672 37 H 8.534434 6.468487 6.753693 6.299224 7.052522 38 H 9.997463 8.253917 8.482767 8.257870 8.857808 39 H 8.553747 7.242087 6.880414 7.045113 7.164649 40 H 6.797401 5.117039 4.578729 4.582204 4.736068 41 H 3.863143 3.802524 2.722930 3.875165 3.838190 42 H 5.318337 6.093921 5.431328 6.189489 6.109568 43 H 4.864533 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193499 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753114 4.188103 46 H 5.988102 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758208 7.926012 7.030305 8.799307 7.104432 33 H 5.676931 7.564193 7.156227 11.192507 8.008396 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681372 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359465 5.080253 4.953297 9.799773 6.063467 45 H 2.558973 3.872419 3.486081 8.044669 4.415517 46 H 2.756285 4.797809 4.168873 8.518048 5.050300 47 H 2.702954 4.532690 4.421025 9.433053 5.596885 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949291 7.849505 6.649628 27 C 8.627093 9.520720 9.268772 8.057574 6.989294 28 C 10.013391 10.905030 10.627664 9.395686 8.354495 29 C 10.780258 11.773031 11.622380 10.444190 9.319611 30 C 10.267465 11.363593 11.376932 10.291420 9.073728 31 C 8.911886 10.034658 10.110803 9.076646 7.824020 32 H 7.864000 8.295886 8.019380 7.269284 6.781695 33 H 9.012501 9.970227 10.029817 9.139161 8.090578 34 H 5.029991 5.920674 5.768064 4.661262 3.470917 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174452 8.951750 8.568086 7.305824 6.341266 42 H 11.858828 12.839143 12.658992 11.460994 10.359967 43 H 11.003273 12.152279 12.248431 11.207977 9.956717 44 H 7.009052 8.164358 8.485002 7.726747 6.498024 45 H 5.334288 6.431840 6.740009 6.042417 4.861745 46 H 6.414794 7.393734 7.255770 6.089325 4.861997 47 H 6.811158 7.960481 8.092412 7.110146 5.798326 48 H 7.818127 8.910503 8.888991 7.764527 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507798 5.412862 6.188472 6.973895 7.048314 33 H 3.029075 3.507933 3.875425 3.858524 3.417129 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099649 10.461898 38 H 9.975344 10.539764 11.925060 12.764336 12.310602 39 H 8.075388 8.097064 9.379258 10.520251 10.510308 40 H 5.840379 6.067553 7.410606 8.422286 8.265233 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030721 45 H 3.453170 4.465142 5.683978 6.108592 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257801 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364424 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984712 4.935539 0.000000 35 H 2.822147 7.099984 4.714204 3.478505 0.000000 36 H 7.829290 8.731039 8.488446 5.171717 5.219331 37 H 9.082438 8.324444 9.186757 5.558884 6.815409 38 H 10.966880 9.044761 10.806497 6.942940 8.936762 39 H 9.374384 7.322383 9.420304 4.961571 8.060690 40 H 7.073826 6.434497 7.515108 2.703125 5.604240 41 H 3.371245 5.058003 4.092949 3.176184 4.531397 42 H 3.392061 7.731105 4.620588 6.934213 6.071461 43 H 2.137768 7.852811 3.940824 6.552823 4.572770 44 H 2.797187 5.163289 2.684557 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055516 46 H 4.260151 7.309917 6.158289 2.615799 3.063792 47 H 4.433394 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765102 5.621459 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991809 7.243494 5.377653 42 H 11.087140 12.184173 13.834929 11.494827 9.443019 43 H 9.714824 11.114498 13.068580 11.478642 9.188310 44 H 5.966181 7.011669 8.965337 8.253342 6.074627 45 H 4.771193 5.428212 7.243911 6.627304 4.575067 46 H 5.814042 6.860935 8.424834 6.308793 3.967868 47 H 5.432708 7.011885 8.900533 7.515449 5.117090 48 H 6.732087 8.111672 9.907496 8.018164 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956711 4.509636 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455232 6.092838 4.758842 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844832 48 H 3.563051 5.188490 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715842369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171783512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2399 613. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000210 -0.000003063 -0.000001859 2 9 -0.000000473 -0.000001620 -0.000000978 3 9 0.000002195 0.000002631 0.000001247 4 8 0.000000636 0.000000818 0.000000183 5 7 -0.000002316 0.000001045 0.000000886 6 7 -0.000001941 0.000001115 0.000001094 7 7 -0.000002900 0.000002218 0.000001963 8 7 0.000000372 -0.000000938 -0.000000648 9 7 0.000000058 0.000001978 0.000001168 10 6 -0.000002733 0.000002405 0.000002114 11 6 -0.000002296 0.000000868 0.000001038 12 6 -0.000001479 -0.000000439 0.000000039 13 6 0.000000263 -0.000000052 -0.000000163 14 6 0.000000732 -0.000001318 -0.000000932 15 6 0.000002309 -0.000001038 -0.000001048 16 6 0.000000314 -0.000001660 -0.000001131 17 6 -0.000000429 -0.000002498 -0.000001646 18 6 0.000000052 -0.000001397 -0.000000809 19 6 0.000000323 0.000001292 0.000001036 20 6 0.000000030 -0.000000686 -0.000000367 21 6 -0.000000751 -0.000001002 -0.000000696 22 6 -0.000000633 -0.000000414 -0.000000133 23 6 -0.000000056 0.000000730 0.000000462 24 6 0.000000774 0.000001095 0.000000430 25 6 0.000000725 0.000000387 0.000000091 26 6 0.000000507 0.000000216 0.000000088 27 6 0.000001257 0.000001251 0.000000545 28 6 0.000001313 0.000001608 0.000000895 29 6 0.000001159 0.000000879 0.000000303 30 6 0.000000527 -0.000000234 -0.000000228 31 6 0.000000064 -0.000000466 -0.000000308 32 1 -0.000003002 0.000003068 0.000002477 33 1 -0.000002296 0.000000700 0.000000873 34 1 0.000000618 0.000000337 0.000000322 35 1 0.000000317 -0.000001971 -0.000001338 36 1 -0.000000638 -0.000003162 -0.000001871 37 1 -0.000001287 -0.000001877 -0.000000978 38 1 -0.000001226 -0.000000689 -0.000000195 39 1 0.000001385 0.000001899 0.000000986 40 1 0.000001312 0.000000711 0.000000197 41 1 0.000001451 0.000001845 0.000000925 42 1 0.000001359 0.000001155 0.000000509 43 1 0.000000140 -0.000000806 -0.000000536 44 1 -0.000001843 -0.000001018 -0.000000371 45 1 -0.000001715 -0.000000568 -0.000000038 46 1 0.000002715 -0.000000432 -0.000000771 47 1 0.000002717 -0.000001951 -0.000001735 48 1 0.000002602 -0.000000952 -0.000001090 ------------------------------------------------------------------- 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 0.000000206 RMS 0.000000051 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= -7.73D-12 DEPred=-1.39D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.07245224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.509991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108410 10.875179 5.925185 7 7 0 2.701499 12.489251 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264636 11.912756 10 6 0 3.051153 11.699305 5.502497 11 6 0 1.454732 12.114441 4.224615 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134224 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024244 11.735317 5.973445 33 1 0 0.793848 12.501167 3.462047 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832669 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454678 5.937271 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057147 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858390 5.491482 2.827692 0.000000 6 N 5.917576 5.159556 6.045857 3.047680 1.349144 7 N 7.604052 5.269141 5.338172 4.416147 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619550 13.023932 8.918961 10.073617 10 C 7.198125 5.800810 5.913651 3.990305 2.080797 11 C 6.559100 3.966566 5.036753 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184145 11.505255 12.134857 7.886119 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763173 5.996312 6.959429 22 C 6.075093 9.888158 11.540052 6.874732 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249860 9.821588 5.529571 7.076194 25 C 4.973019 7.936086 8.907327 4.400386 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992792 6.875018 6.525113 4.707907 3.122795 33 H 6.729543 3.346540 4.852767 4.245515 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214322 10.600179 6.001776 6.792884 37 H 4.426914 8.677552 11.295242 6.500010 7.202538 38 H 6.776696 10.749515 12.580609 7.893525 8.701425 39 H 7.115673 9.692862 9.658482 5.725150 7.416445 40 H 4.911195 7.321493 7.915234 3.567409 5.592551 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008799 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844578 6.735666 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080907 11.158411 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846281 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995489 8.000929 2.305009 7.760191 7.315958 18 C 5.206147 7.320040 1.376169 6.856137 6.510290 19 C 8.151393 10.288449 6.471240 1.163345 9.003693 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460445 8.717497 3.724406 4.831534 7.646255 22 C 7.173287 9.427700 4.867728 3.509034 8.248522 23 C 7.104957 9.308397 5.075074 2.592286 8.078907 24 C 6.306504 8.455402 4.238822 3.509326 7.274762 25 C 5.490393 7.664123 2.858258 4.832229 6.592977 26 C 3.957614 4.230525 4.394417 11.253336 4.541635 27 C 4.286469 4.257658 5.157167 11.402653 4.592792 28 C 5.350704 4.781391 6.512092 12.711644 5.402994 29 C 6.051362 5.254558 7.186048 13.809895 6.095210 30 C 5.823452 5.228178 6.663108 13.695450 6.055952 31 C 4.846472 4.735925 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333962 9.546216 1.081664 33 H 3.230938 2.150395 6.103625 12.181237 3.146720 34 H 3.242449 4.990827 1.872160 8.084272 4.356845 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859381 8.892610 3.348997 7.722076 8.169203 37 H 6.822576 9.040802 4.065991 5.637480 8.038263 38 H 7.993627 10.234031 5.828127 3.490047 9.040035 39 H 6.579158 8.605069 4.881075 3.490968 7.419628 40 H 5.108974 7.160990 2.511432 5.648299 6.179029 41 H 4.072606 4.328644 4.902459 10.587071 4.387705 42 H 6.988543 5.960144 8.262370 14.807788 6.902705 43 H 6.628556 5.918228 7.425753 14.614153 6.840091 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852762 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463735 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166005 7.399224 7.522831 7.323896 7.872012 23 C 9.168653 7.597675 7.555120 7.514636 7.902948 24 C 8.297190 6.772477 6.532922 6.569592 6.831157 25 C 7.330994 5.582349 5.284281 5.209799 5.523555 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557225 3.558727 2.529371 3.631774 3.688152 28 C 4.185272 4.691546 3.804255 4.784205 4.697730 29 C 4.494298 5.048773 4.347008 5.135729 5.138230 30 C 4.200959 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526305 4.801458 5.821274 34 H 4.363969 2.663330 1.921356 2.472350 3.049195 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685921 5.840156 4.953272 5.697677 37 H 8.534410 6.468457 6.753675 6.299218 7.052526 38 H 9.997455 8.253896 8.482753 8.257866 8.857809 39 H 8.553818 7.242110 6.880426 7.045114 7.164637 40 H 6.797470 5.117068 4.578747 4.582206 4.736055 41 H 3.863157 3.802518 2.722929 3.875169 3.838198 42 H 5.318316 6.093917 5.431328 6.189493 6.109575 43 H 4.864504 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210843 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201851 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758228 7.926044 7.030345 8.799378 7.104483 33 H 5.676929 7.564178 7.156228 11.192534 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639022 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949288 7.849510 6.649635 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627659 9.395690 8.354501 29 C 10.780247 11.773020 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864035 8.295929 8.019447 7.269371 6.781774 33 H 9.012490 9.970224 10.029841 9.139207 8.090621 34 H 5.029981 5.920665 5.768061 4.661266 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658988 11.460999 10.359973 43 H 11.003263 12.152270 12.248428 11.207981 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960486 8.092408 7.110134 5.798314 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412812 6.188407 6.973830 7.048263 33 H 3.029092 3.507966 3.875453 3.858535 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764320 12.310587 39 H 8.075400 8.097076 9.379269 10.520262 10.510318 40 H 5.840395 6.067571 7.410623 8.422301 8.265246 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966279 4.162824 0.000000 34 H 4.428310 4.984731 4.935569 0.000000 35 H 2.822148 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731073 8.488425 5.171716 5.219332 37 H 9.082421 8.324459 9.186722 5.558869 6.815403 38 H 10.966866 9.044793 10.806481 6.942927 8.936758 39 H 9.374396 7.322488 9.420370 4.961581 8.060692 40 H 7.073840 6.434591 7.515172 2.703146 5.604243 41 H 3.371245 5.057957 4.092990 3.176182 4.531401 42 H 3.392061 7.731032 4.620596 6.934213 6.071464 43 H 2.137768 7.852761 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552762 3.055526 46 H 4.260151 7.309917 6.158308 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862674 2.517371 48 H 3.079700 7.765086 5.621468 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243507 5.377673 42 H 11.087141 12.184155 13.834913 11.494838 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188322 44 H 5.966161 7.011632 8.965311 8.253360 6.074648 45 H 4.771188 5.428181 7.243887 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308778 3.967851 47 H 5.432718 7.011898 8.900541 7.515431 5.117068 48 H 6.732092 8.111673 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911577 4.844840 48 H 3.563060 5.188498 4.586299 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718027184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173967768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2400 589. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000265 -0.000002954 -0.000001937 2 9 -0.000000517 -0.000001554 -0.000000868 3 9 0.000002046 0.000002647 0.000001340 4 8 0.000000585 0.000000694 0.000000559 5 7 -0.000001663 0.000000287 0.000000799 6 7 -0.000002641 0.000001830 0.000001449 7 7 -0.000002644 0.000002185 0.000001767 8 7 0.000000423 -0.000000824 -0.000000620 9 7 0.000000138 0.000001961 0.000001239 10 6 -0.000002722 0.000002089 0.000001901 11 6 -0.000002596 0.000001341 0.000001324 12 6 -0.000001323 -0.000000233 0.000000035 13 6 0.000000011 -0.000000249 -0.000000106 14 6 0.000000768 -0.000001271 -0.000000987 15 6 0.000002289 -0.000001239 -0.000001242 16 6 0.000000509 -0.000001622 -0.000001032 17 6 -0.000000295 -0.000002618 -0.000001451 18 6 0.000000058 -0.000001386 -0.000001068 19 6 0.000000115 0.000001342 0.000000901 20 6 0.000000013 -0.000000683 -0.000000505 21 6 -0.000000668 -0.000001121 -0.000000464 22 6 -0.000000839 -0.000000321 -0.000000078 23 6 0.000000137 0.000000685 0.000000324 24 6 0.000000818 0.000001095 0.000000503 25 6 0.000000768 0.000000436 0.000000130 26 6 0.000000501 0.000000154 -0.000000047 27 6 0.000001056 0.000001288 0.000000671 28 6 0.000001649 0.000001554 0.000000613 29 6 0.000001076 0.000000882 0.000000383 30 6 0.000000361 -0.000000176 -0.000000185 31 6 0.000000281 -0.000000621 -0.000000400 32 1 -0.000002978 0.000003047 0.000002505 33 1 -0.000002289 0.000000712 0.000000827 34 1 0.000000494 0.000000572 0.000000047 35 1 0.000000395 -0.000001995 -0.000001317 36 1 -0.000000772 -0.000003145 -0.000001875 37 1 -0.000001306 -0.000001924 -0.000000964 38 1 -0.000001238 -0.000000718 -0.000000213 39 1 0.000001390 0.000001937 0.000000974 40 1 0.000001346 0.000000696 0.000000240 41 1 0.000001462 0.000001856 0.000000897 42 1 0.000001382 0.000001160 0.000000458 43 1 0.000000176 -0.000000800 -0.000000550 44 1 -0.000001815 -0.000001032 -0.000000258 45 1 -0.000001699 -0.000000678 -0.000000171 46 1 0.000002696 -0.000000421 -0.000000763 47 1 0.000002734 -0.000001902 -0.000001715 48 1 0.000002592 -0.000000959 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000058 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -2.41D-11 DEPred=-1.51D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.49595360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01007 0.00000 0.00000 0.00001 0.00001 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00003 -0.00003 -1.55482 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58890 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.53999 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00003 -0.00003 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00003 -0.00003 -2.70910 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.083655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984124 6.706136 2 9 0 -2.014575 10.796687 2.824241 3 9 0 2.463388 9.476719 0.053985 4 8 0 1.049182 8.394206 4.507034 5 7 0 1.083145 11.159720 5.095718 6 7 0 2.108393 10.875174 5.925230 7 7 0 2.701544 12.489207 4.454508 8 7 0 -0.529407 7.361516 6.476528 9 7 0 3.815049 4.264661 11.912760 10 6 0 3.051160 11.699277 5.502548 11 6 0 1.454777 12.114411 4.224618 12 6 0 -0.144500 10.404043 5.144505 13 6 0 -0.084157 9.167640 4.204673 14 6 0 -1.387675 8.321928 4.372470 15 6 0 -1.376581 7.099666 3.447251 16 6 0 -1.519660 7.874148 5.799958 17 6 0 -2.201431 7.296641 8.061833 18 6 0 -0.888154 7.035746 7.764555 19 6 0 3.016174 4.736835 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089854 6.417437 10.052382 22 6 0 0.857288 5.853069 10.892009 23 6 0 2.034611 5.316333 10.349438 24 6 0 2.251976 5.351375 8.964671 25 6 0 1.295258 5.915048 8.134226 26 6 0 0.062668 9.644586 2.768707 27 6 0 1.203439 9.323682 2.033161 28 6 0 1.350274 9.800746 0.738560 29 6 0 0.393799 10.599929 0.128329 30 6 0 -0.749704 10.926432 0.851597 31 6 0 -0.894283 10.448273 2.144981 32 1 0 4.024239 11.735284 5.973521 33 1 0 0.793919 12.501132 3.462025 34 1 0 0.850295 7.942223 5.352172 35 1 0 -2.242562 8.956612 4.125286 36 1 0 -2.739562 7.104295 8.979493 37 1 0 -0.985723 6.851947 10.484575 38 1 0 0.697490 5.832624 11.965091 39 1 0 3.164007 4.935077 8.549197 40 1 0 1.454713 5.937335 7.061547 41 1 0 1.972470 8.706358 2.480767 42 1 0 0.542958 10.955972 -0.885309 43 1 0 -1.530242 11.547968 0.425598 44 1 0 -0.974815 11.057163 4.873903 45 1 0 -0.276676 10.078848 6.177614 46 1 0 -0.498260 6.482905 3.650937 47 1 0 -2.273627 6.494583 3.601255 48 1 0 -1.346450 7.412669 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893036 0.000000 3 F 8.733738 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414152 3.858403 5.491505 2.827680 0.000000 6 N 5.917559 5.159569 6.045925 3.047690 1.349144 7 N 7.604057 5.269172 5.338203 4.416118 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351243 9 N 9.344872 12.619550 13.023942 8.918965 10.073589 10 C 7.198113 5.800833 5.913720 3.990296 2.080796 11 C 6.559115 3.966592 5.036754 3.752892 1.344753 12 C 4.052504 3.005823 5.794342 2.422951 1.442408 13 C 4.016694 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985708 5.900300 2.441639 3.831593 15 C 3.744788 3.803045 5.648893 2.946744 5.025111 16 C 1.735309 4.200127 7.172803 2.922510 4.250357 17 C 1.714952 6.302191 9.520447 4.940418 5.874493 18 C 2.541750 6.310326 8.754660 4.026181 5.293003 19 C 8.184145 11.505255 12.134865 7.886122 9.076831 20 C 3.979980 7.583740 9.424506 4.683724 5.987612 21 C 4.700482 8.667665 10.763187 5.996324 6.959432 22 C 6.075092 9.888166 11.540067 6.874744 7.861841 23 C 6.759628 10.151787 11.112561 6.676680 7.915304 24 C 6.290321 9.249852 9.821582 5.529562 7.076146 25 C 4.973021 7.936078 8.907318 4.400375 6.064990 26 C 5.254784 2.375997 3.627857 2.357635 2.958376 27 C 6.423553 3.626454 2.351176 2.647219 3.572780 28 C 7.602477 4.082177 1.346350 4.033660 4.571979 29 C 7.848388 3.620348 2.355913 4.946494 5.046139 30 C 6.926493 2.346925 3.614112 4.796913 4.628857 31 C 5.593853 1.355670 4.073099 3.684500 3.622600 32 H 7.992770 6.875042 6.525204 4.707903 3.122795 33 H 6.729573 3.346571 4.852725 4.245473 2.133539 34 H 4.077372 4.769265 5.746959 0.978828 3.236090 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451070 7.214326 10.600178 6.001778 6.792884 37 H 4.426911 8.677570 11.295264 6.500030 7.202563 38 H 6.776694 10.749528 12.580630 7.893542 8.701435 39 H 7.115676 9.692849 9.658468 5.725133 7.416380 40 H 4.911199 7.321478 7.915213 3.567381 5.592482 41 H 6.561698 4.514862 2.593015 2.248479 3.694300 42 H 8.887208 4.508560 2.599714 5.991350 6.008827 43 H 7.368383 2.559783 4.514116 5.766954 5.365682 44 H 4.108982 2.313020 6.127859 3.364892 2.072419 45 H 3.472621 3.844567 6.735676 2.717859 2.046435 46 H 4.221849 4.646650 5.538261 2.603949 5.144010 47 H 3.518535 4.379379 6.626882 3.933200 5.938421 48 H 4.646036 3.475292 4.927534 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428060 6.389118 0.000000 9 N 9.080863 11.158341 7.616917 0.000000 10 C 1.321595 1.358164 5.708350 9.846209 0.000000 11 C 2.203407 1.322025 5.621219 11.238193 2.086596 12 C 2.430437 3.594993 3.343562 9.958881 3.466708 13 C 3.268526 4.342275 2.936266 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833215 3.156389 10.327396 6.707127 16 C 4.710056 6.397467 1.304278 8.879970 5.967618 17 C 5.995462 8.000919 2.305009 7.760192 7.315932 18 C 5.206114 7.320013 1.376169 6.856138 6.510253 19 C 8.151349 10.288382 6.471242 1.163345 9.003623 20 C 5.573461 7.803246 2.454857 5.389481 6.795766 21 C 6.460426 8.717482 3.724409 4.831533 7.646227 22 C 7.173262 9.427673 4.867731 3.509034 8.248485 23 C 7.104912 9.308336 5.075076 2.592286 8.078841 24 C 6.306439 8.455314 4.238822 3.509326 7.274672 25 C 5.490328 7.664041 2.858257 4.832229 6.592891 26 C 3.957648 4.230540 4.394417 11.253340 4.541666 27 C 4.286521 4.257674 5.157166 11.402660 4.592839 28 C 5.350765 4.781425 6.512091 12.711652 5.403056 29 C 6.051417 5.254606 7.186046 13.809901 6.095274 30 C 5.823495 5.228226 6.663107 13.695454 6.056005 31 C 4.846503 4.735959 5.331369 12.482963 5.329614 32 H 2.100616 2.150657 6.333921 9.546125 1.081664 33 H 3.230938 2.150396 6.103611 12.181198 3.146720 34 H 3.242439 4.990791 1.872158 8.084277 4.356819 35 H 5.084435 6.085376 3.317765 10.924915 6.119031 36 H 6.859353 8.892605 3.348997 7.722078 8.169178 37 H 6.822576 9.040816 4.065996 5.637479 8.038260 38 H 7.993615 10.234021 5.828131 3.490046 9.040013 39 H 6.579079 8.604954 4.881073 3.490969 7.419515 40 H 5.108891 7.160885 2.511428 5.648299 6.178923 41 H 4.072660 4.328644 4.902458 10.587079 4.387744 42 H 6.988602 5.960198 8.262368 14.807795 6.902775 43 H 6.628595 5.918282 7.425753 14.614157 6.840143 44 H 3.262603 3.967652 4.052728 10.891574 4.125043 45 H 2.527131 4.201038 2.745381 9.134489 3.762445 46 H 5.590982 6.852747 2.959205 9.580342 6.575514 47 H 6.617593 7.836829 3.472905 10.541614 7.684862 48 H 6.029068 6.810071 4.157572 11.271068 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324481 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732623 4.781335 3.914692 4.691859 18 C 6.619164 4.331641 4.226600 3.661971 4.345315 19 C 10.280008 8.883219 8.850714 8.889019 9.228097 20 C 7.320515 5.299248 5.225588 4.916120 5.463737 21 C 8.294832 6.323233 6.462147 6.129668 6.763791 22 C 9.165997 7.399239 7.522842 7.323900 7.872013 23 C 9.168615 7.597674 7.555123 7.514638 7.902955 24 C 8.297126 6.772460 6.532915 6.569593 6.831169 25 C 7.330933 5.582330 5.284271 5.209799 5.523566 26 C 3.187112 2.502821 1.520209 2.534754 3.001413 27 C 3.557221 3.558733 2.529371 3.631770 3.688143 28 C 4.185280 4.691553 3.804255 4.784200 4.697721 29 C 4.494320 5.048778 4.347008 5.135725 5.138223 30 C 4.200988 4.366717 3.844401 4.425719 4.666319 31 C 3.552322 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157571 6.595694 7.552473 33 H 1.080664 2.847657 3.526288 4.801459 5.821265 34 H 4.363936 2.663325 1.921354 2.472348 3.049198 35 H 4.863320 2.745128 2.170149 1.093048 2.158218 36 H 8.081002 5.685932 5.840161 4.953271 5.697670 37 H 8.534438 6.468492 6.753697 6.299225 7.052522 38 H 9.997463 8.253921 8.482770 8.257871 8.857808 39 H 8.553730 7.242081 6.880411 7.045113 7.164652 40 H 6.797385 5.117032 4.578725 4.582204 4.736072 41 H 3.863140 3.802525 2.722930 3.875164 3.838188 42 H 5.318341 6.093922 5.431328 6.189489 6.109566 43 H 4.864540 5.049448 4.694522 5.099555 5.379721 44 H 2.728051 1.090511 2.193499 2.811299 4.225937 45 H 3.309931 1.091117 2.181709 2.753113 4.188102 46 H 5.988099 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705162 27 C 4.868796 7.214355 6.516003 10.419266 7.308581 28 C 6.129115 8.515602 7.875303 11.751344 8.693170 29 C 6.577126 8.977050 8.524011 12.809457 9.495018 30 C 5.864771 8.201853 7.933826 12.641748 9.044878 31 C 4.513986 6.830121 6.574572 11.406492 7.713098 32 H 6.758204 7.926006 7.030296 8.799289 7.104420 33 H 5.676932 7.564197 7.156227 11.192499 8.008393 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746885 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673096 3.409006 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766929 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359468 5.080258 4.953300 9.799773 6.063469 45 H 2.558972 3.872421 3.486081 8.044669 4.415517 46 H 2.756285 4.797808 4.168874 8.518051 5.050301 47 H 2.702953 4.532688 4.421025 9.433056 5.596886 48 H 3.435156 5.726852 5.396926 10.189367 6.502845 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968041 8.999725 8.949292 7.849503 6.649626 27 C 8.627095 9.520722 9.268773 8.057573 6.989292 28 C 10.013393 10.905032 10.627665 9.395684 8.354493 29 C 10.780260 11.773033 11.622380 10.444189 9.319610 30 C 10.267467 11.363595 11.376932 10.291419 9.073726 31 C 8.911887 10.034660 10.110803 9.076645 7.824019 32 H 7.863992 8.295875 8.019363 7.269263 6.781675 33 H 9.012503 9.970226 10.029811 9.139150 8.090568 34 H 5.029993 5.920676 5.768064 4.661260 3.470915 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940036 4.261527 5.278853 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174454 8.951752 8.568087 7.305822 6.341263 42 H 11.858830 12.839145 12.658993 11.460993 10.359965 43 H 11.003274 12.152281 12.248431 11.207975 9.956715 44 H 7.009056 8.164361 8.485002 7.726745 6.498022 45 H 5.334291 6.431843 6.740009 6.042414 4.861742 46 H 6.414794 7.393736 7.255773 6.089329 4.862000 47 H 6.811157 7.960481 8.092414 7.110150 5.798329 48 H 7.818127 8.910504 8.888993 7.764529 6.488361 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507804 5.412871 6.188485 6.973909 7.048325 33 H 3.029071 3.507926 3.875419 3.858522 3.417131 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048043 5.009086 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199509 37 H 8.272399 9.073494 10.446871 11.099652 10.461902 38 H 9.975346 10.539767 11.925063 12.764339 12.310604 39 H 8.075385 8.097061 9.379255 10.520248 10.510305 40 H 5.840375 6.067549 7.410602 8.422283 8.265230 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960105 4.030720 45 H 3.453170 4.465143 5.683979 6.108593 5.413742 46 H 3.330045 3.685511 4.786135 5.491305 5.257800 47 H 4.009230 4.748969 5.679648 6.002520 5.433621 48 H 2.665099 3.207606 3.966961 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364431 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428308 4.984707 4.935533 0.000000 35 H 2.822148 7.099985 4.714207 3.478505 0.000000 36 H 7.829291 8.731033 8.488451 5.171717 5.219331 37 H 9.082442 8.324440 9.186763 5.558887 6.815409 38 H 10.966882 9.044753 10.806499 6.942942 8.936763 39 H 9.374382 7.322357 9.420288 4.961568 8.060689 40 H 7.073823 6.434475 7.515094 2.703120 5.604240 41 H 3.371245 5.058012 4.092940 3.176184 4.531397 42 H 3.392061 7.731119 4.620586 6.934213 6.071460 43 H 2.137768 7.852821 3.940829 6.552823 4.572770 44 H 2.797186 5.163289 2.684560 3.641789 2.565137 45 H 4.096344 4.613384 3.793159 2.552760 3.055514 46 H 4.260150 7.309917 6.158285 2.615800 3.063792 47 H 4.433394 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765105 5.621457 3.717442 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732164 9.991812 7.243491 5.377649 42 H 11.087141 12.184176 13.834932 11.494824 9.443016 43 H 9.714825 11.114501 13.068582 11.478640 9.188307 44 H 5.966186 7.011676 8.965342 8.253338 6.074623 45 H 4.771195 5.428218 7.243915 6.627299 4.575061 46 H 5.814041 6.860934 8.424835 6.308797 3.967873 47 H 5.432706 7.011882 8.900532 7.515454 5.117096 48 H 6.732086 8.111672 9.907497 8.018167 5.634704 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956710 4.509635 0.000000 45 H 4.539720 7.164218 6.067572 1.773178 0.000000 46 H 3.523854 6.455230 6.092837 4.758844 4.400455 47 H 4.916989 6.925778 6.014493 4.911587 4.844831 48 H 3.563050 5.188488 4.586297 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715733552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171674781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2960. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3504 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2960. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2355 79. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000197 -0.000003078 -0.000001843 2 9 -0.000000470 -0.000001624 -0.000000986 3 9 0.000002208 0.000002631 0.000001240 4 8 0.000000643 0.000000820 0.000000144 5 7 -0.000002359 0.000001103 0.000000865 6 7 -0.000001881 0.000001047 0.000001085 7 7 -0.000002934 0.000002193 0.000001950 8 7 0.000000375 -0.000000951 -0.000000638 9 7 0.000000057 0.000001975 0.000001166 10 6 -0.000002733 0.000002455 0.000002130 11 6 -0.000002261 0.000000872 0.000001045 12 6 -0.000001504 -0.000000474 0.000000033 13 6 0.000000297 -0.000000048 -0.000000167 14 6 0.000000725 -0.000001327 -0.000000933 15 6 0.000002314 -0.000001011 -0.000001026 16 6 0.000000287 -0.000001654 -0.000001172 17 6 -0.000000448 -0.000002486 -0.000001653 18 6 0.000000034 -0.000001396 -0.000000775 19 6 0.000000265 0.000001333 0.000000980 20 6 0.000000034 -0.000000695 -0.000000338 21 6 -0.000000735 -0.000000996 -0.000000723 22 6 -0.000000552 -0.000000455 -0.000000154 23 6 -0.000000088 0.000000742 0.000000471 24 6 0.000000776 0.000001086 0.000000490 25 6 0.000000720 0.000000377 0.000000113 26 6 0.000000503 0.000000228 0.000000107 27 6 0.000001292 0.000001247 0.000000517 28 6 0.000001269 0.000001617 0.000000924 29 6 0.000001170 0.000000877 0.000000300 30 6 0.000000552 -0.000000241 -0.000000241 31 6 0.000000031 -0.000000446 -0.000000306 32 1 -0.000003011 0.000003069 0.000002468 33 1 -0.000002286 0.000000692 0.000000891 34 1 0.000000631 0.000000314 0.000000354 35 1 0.000000306 -0.000001967 -0.000001340 36 1 -0.000000618 -0.000003164 -0.000001881 37 1 -0.000001288 -0.000001869 -0.000000976 38 1 -0.000001220 -0.000000686 -0.000000207 39 1 0.000001375 0.000001897 0.000000995 40 1 0.000001312 0.000000713 0.000000178 41 1 0.000001451 0.000001843 0.000000928 42 1 0.000001355 0.000001154 0.000000519 43 1 0.000000137 -0.000000807 -0.000000534 44 1 -0.000001849 -0.000001013 -0.000000390 45 1 -0.000001725 -0.000000559 -0.000000011 46 1 0.000002720 -0.000000434 -0.000000772 47 1 0.000002714 -0.000001955 -0.000001736 48 1 0.000002603 -0.000000949 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 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 0.000000060 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 2.09D-11 DEPred=-2.08D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.22630584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.340357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463416 9.476740 0.054009 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083134 11.159730 5.095707 6 7 0 2.108411 10.875179 5.925182 7 7 0 2.701497 12.489253 4.454480 8 7 0 -0.529410 7.361505 6.476529 9 7 0 3.815040 4.264636 11.912756 10 6 0 3.051153 11.699306 5.502494 11 6 0 1.454730 12.114443 4.224615 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061839 18 6 0 -0.888156 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211173 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295235 5.915005 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323689 2.033176 28 6 0 1.350295 9.800759 0.738577 29 6 0 0.393820 10.599938 0.128342 30 6 0 -0.749689 10.926430 0.851604 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024245 11.735317 5.973440 33 1 0 0.793845 12.501170 3.462048 34 1 0 0.850299 7.942212 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985693 6.852005 10.484583 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163967 4.934998 8.549190 40 1 0 1.454676 5.937268 7.061542 41 1 0 1.972486 8.706368 2.480785 42 1 0 0.542984 10.955984 -0.885294 43 1 0 -1.530228 11.547964 0.425601 44 1 0 -0.974825 11.057147 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858390 5.491480 2.827693 0.000000 6 N 5.917578 5.159556 6.045853 3.047679 1.349144 7 N 7.604053 5.269140 5.338170 4.416149 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619550 13.023932 8.918961 10.073618 10 C 7.198126 5.800809 5.913647 3.990305 2.080797 11 C 6.559100 3.966564 5.036752 3.752925 1.344753 12 C 4.052494 3.005828 5.794334 2.422953 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803039 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184145 11.505255 12.134856 7.886119 9.076860 20 C 3.979980 7.583738 9.424504 4.683722 5.987631 21 C 4.700483 8.667654 10.763172 5.996311 6.959428 22 C 6.075093 9.888158 11.540051 6.874732 7.861843 23 C 6.759627 10.151787 11.112554 6.676677 7.915330 24 C 6.290318 9.249860 9.821588 5.529571 7.076195 25 C 4.973019 7.936086 8.907327 4.400387 6.065040 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423555 3.626454 2.351176 2.647216 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848390 3.620348 2.355913 4.946492 5.046111 30 C 6.926492 2.346925 3.614112 4.796912 4.628832 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992794 6.875017 6.525107 4.707907 3.122795 33 H 6.729542 3.346539 4.852770 4.245517 2.133539 34 H 4.077373 4.769268 5.746956 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214322 10.600180 6.001776 6.792885 37 H 4.426914 8.677551 11.295241 6.500009 7.202536 38 H 6.776696 10.749514 12.580607 7.893524 8.701424 39 H 7.115673 9.692863 9.658483 5.725151 7.416448 40 H 4.911194 7.321493 7.915235 3.567410 5.592554 41 H 6.561701 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008798 43 H 7.368381 2.559783 4.514116 5.766953 5.365658 44 H 4.108956 2.313026 6.127859 3.364893 2.072417 45 H 3.472621 3.844579 6.735666 2.717857 2.046437 46 H 4.221856 4.646646 5.538276 2.603945 5.144014 47 H 3.518548 4.379373 6.626897 3.933198 5.938422 48 H 4.646043 3.475285 4.927549 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080908 11.158413 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846283 0.000000 11 C 2.203407 1.322025 5.621240 11.238240 2.086595 12 C 2.430438 3.594993 3.343565 9.958882 3.466709 13 C 3.268513 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833219 3.156384 10.327387 6.707124 16 C 4.710075 6.397480 1.304278 8.879968 5.967638 17 C 5.995490 8.000930 2.305009 7.760192 7.315959 18 C 5.206148 7.320041 1.376169 6.856137 6.510292 19 C 8.151395 10.288451 6.471240 1.163345 9.003695 20 C 5.573502 7.803289 2.454856 5.389480 6.795818 21 C 6.460445 8.717498 3.724406 4.831534 7.646256 22 C 7.173287 9.427701 4.867728 3.509035 8.248523 23 C 7.104958 9.308399 5.075074 2.592286 8.078910 24 C 6.306506 8.455406 4.238822 3.509326 7.274766 25 C 5.490395 7.664126 2.858258 4.832229 6.592980 26 C 3.957611 4.230524 4.394417 11.253335 4.541633 27 C 4.286465 4.257657 5.157167 11.402653 4.592789 28 C 5.350700 4.781389 6.512092 12.711644 5.402990 29 C 6.051358 5.254556 7.186048 13.809895 6.095206 30 C 5.823450 5.228176 6.663108 13.695450 6.055949 31 C 4.846470 4.735924 5.331369 12.482959 5.329575 32 H 2.100616 2.150656 6.333964 9.546219 1.081664 33 H 3.230938 2.150395 6.103626 12.181238 3.146720 34 H 3.242448 4.990829 1.872160 8.084272 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859383 8.892611 3.348997 7.722076 8.169205 37 H 6.822576 9.040801 4.065990 5.637481 8.038262 38 H 7.993627 10.234031 5.828127 3.490047 9.040036 39 H 6.579161 8.605074 4.881075 3.490968 7.419632 40 H 5.108977 7.160995 2.511432 5.648299 6.179033 41 H 4.072603 4.328643 4.902459 10.587070 4.387702 42 H 6.988539 5.960141 8.262370 14.807787 6.902701 43 H 6.628554 5.918226 7.425753 14.614153 6.840088 44 H 3.262610 3.967644 4.052720 10.891571 4.125043 45 H 2.527144 4.201040 2.745388 9.134485 3.762454 46 H 5.590973 6.852763 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029048 6.810065 4.157568 11.271058 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691865 18 C 6.619177 4.331637 4.226597 3.661970 4.345315 19 C 10.280052 8.883221 8.850711 8.889016 9.228089 20 C 7.320540 5.299246 5.225585 4.916118 5.463735 21 C 8.294830 6.323212 6.462133 6.129663 6.763791 22 C 9.166005 7.399223 7.522830 7.323895 7.872012 23 C 9.168654 7.597674 7.555119 7.514636 7.902948 24 C 8.297192 6.772478 6.532922 6.569592 6.831157 25 C 7.330996 5.582350 5.284281 5.209799 5.523554 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558727 2.529371 3.631774 3.688152 28 C 4.185272 4.691546 3.804254 4.784205 4.697731 29 C 4.494297 5.048773 4.347008 5.135729 5.138231 30 C 4.200957 4.366715 3.844401 4.425721 4.666322 31 C 3.552299 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595697 7.552469 33 H 1.080664 2.847654 3.526307 4.801459 5.821275 34 H 4.363970 2.663330 1.921356 2.472350 3.049195 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685921 5.840156 4.953272 5.697677 37 H 8.534408 6.468455 6.753673 6.299217 7.052526 38 H 9.997454 8.253895 8.482752 8.257865 8.857809 39 H 8.553822 7.242112 6.880426 7.045115 7.164637 40 H 6.797474 5.117069 4.578748 4.582206 4.736055 41 H 3.863158 3.802517 2.722929 3.875170 3.838198 42 H 5.318315 6.093917 5.431328 6.189493 6.109575 43 H 4.864502 5.049447 4.694522 5.099555 5.379721 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188108 46 H 5.988115 4.210843 2.772346 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451252 2.424114 23 C 6.314508 5.205652 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715644 10.202176 6.705159 27 C 4.868799 7.214355 6.516002 10.419259 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201851 7.933824 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758229 7.926047 7.030347 8.799381 7.104486 33 H 5.676929 7.564177 7.156228 11.192536 8.008407 34 H 2.412851 4.131836 3.108617 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647087 6.839882 42 H 7.644925 10.048569 9.603979 13.824587 10.567637 43 H 6.510054 8.765633 8.639021 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063457 45 H 2.558980 3.872416 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520708 9.268768 8.057579 6.989301 28 C 10.013378 10.905017 10.627659 9.395690 8.354502 29 C 10.780246 11.773020 11.622376 10.444195 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073734 31 C 8.911874 10.034648 10.110800 9.076652 7.824027 32 H 7.864037 8.295931 8.019451 7.269375 6.781778 33 H 9.012488 9.970223 10.029842 9.139209 8.090623 34 H 5.029980 5.920664 5.768060 4.661266 3.470925 35 H 6.797938 8.064088 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174438 8.951737 8.568080 7.305829 6.341273 42 H 11.858816 12.839131 12.658988 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334268 6.431823 6.740005 6.042428 4.861760 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811165 7.960486 8.092408 7.110134 5.798313 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507764 5.412809 6.188402 6.973826 7.048259 33 H 3.029094 3.507969 3.875455 3.858536 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761831 4.048047 5.009091 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073471 10.446847 11.099630 10.461880 38 H 9.975328 10.539746 11.925041 12.764319 12.310586 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685520 4.786146 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002529 5.433625 48 H 2.665100 3.207615 3.966973 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364386 0.000000 33 H 2.966280 4.162824 0.000000 34 H 4.428310 4.984731 4.935571 0.000000 35 H 2.822148 7.099982 4.714189 3.478508 0.000000 36 H 7.829288 8.731075 8.488424 5.171716 5.219332 37 H 9.082420 8.324460 9.186719 5.558868 6.815402 38 H 10.966865 9.044794 10.806479 6.942926 8.936758 39 H 9.374396 7.322493 9.420374 4.961582 8.060692 40 H 7.073841 6.434596 7.515175 2.703147 5.604243 41 H 3.371245 5.057954 4.092993 3.176182 4.531401 42 H 3.392061 7.731027 4.620597 6.934213 6.071464 43 H 2.137768 7.852758 3.940803 6.552824 4.572770 44 H 2.797190 5.163291 2.684540 3.641789 2.565126 45 H 4.096349 4.613395 3.793150 2.552762 3.055527 46 H 4.260150 7.309916 6.158309 2.615795 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079700 7.765084 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991790 7.243507 5.377674 42 H 11.087141 12.184154 13.834912 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478653 9.188323 44 H 5.966161 7.011630 8.965309 8.253361 6.074649 45 H 4.771189 5.428179 7.243886 6.627324 4.575096 46 H 5.814048 6.860939 8.424835 6.308778 3.967850 47 H 5.432719 7.011899 8.900542 7.515431 5.117067 48 H 6.732093 8.111674 9.907496 8.018154 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092838 4.758836 4.400457 47 H 4.916999 6.925788 6.014494 4.911577 4.844840 48 H 3.563060 5.188499 4.586298 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718202846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174143390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 1866. 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 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1512. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000202 -0.000002973 -0.000001894 2 9 -0.000000560 -0.000001543 -0.000000838 3 9 0.000002001 0.000002658 0.000001375 4 8 0.000000613 0.000000677 0.000000580 5 7 -0.000001810 0.000000166 0.000000785 6 7 -0.000002595 0.000001801 0.000001611 7 7 -0.000002651 0.000002020 0.000001996 8 7 0.000000581 -0.000000851 -0.000000655 9 7 0.000000185 0.000001938 0.000001282 10 6 -0.000002658 0.000002302 0.000001601 11 6 -0.000002401 0.000001521 0.000001254 12 6 -0.000001376 -0.000000258 0.000000028 13 6 -0.000000002 -0.000000299 -0.000000056 14 6 0.000000795 -0.000001277 -0.000001006 15 6 0.000002281 -0.000001272 -0.000001267 16 6 0.000000380 -0.000001550 -0.000001072 17 6 -0.000000303 -0.000002610 -0.000001476 18 6 -0.000000082 -0.000001383 -0.000000965 19 6 -0.000000050 0.000001430 0.000000761 20 6 0.000000025 -0.000000682 -0.000000510 21 6 -0.000000664 -0.000001133 -0.000000398 22 6 -0.000000818 -0.000000326 -0.000000097 23 6 0.000000232 0.000000636 0.000000365 24 6 0.000000838 0.000001073 0.000000590 25 6 0.000000809 0.000000424 0.000000117 26 6 0.000000498 0.000000146 -0.000000044 27 6 0.000001091 0.000001282 0.000000638 28 6 0.000001687 0.000001568 0.000000550 29 6 0.000001064 0.000000868 0.000000431 30 6 0.000000378 -0.000000178 -0.000000213 31 6 0.000000283 -0.000000594 -0.000000462 32 1 -0.000003043 0.000003008 0.000002503 33 1 -0.000002340 0.000000707 0.000000812 34 1 0.000000458 0.000000600 0.000000026 35 1 0.000000396 -0.000001984 -0.000001314 36 1 -0.000000761 -0.000003133 -0.000001910 37 1 -0.000001298 -0.000001919 -0.000000971 38 1 -0.000001242 -0.000000705 -0.000000227 39 1 0.000001369 0.000001939 0.000000962 40 1 0.000001342 0.000000687 0.000000225 41 1 0.000001464 0.000001853 0.000000907 42 1 0.000001384 0.000001159 0.000000463 43 1 0.000000182 -0.000000804 -0.000000544 44 1 -0.000001817 -0.000001019 -0.000000253 45 1 -0.000001694 -0.000000704 -0.000000150 46 1 0.000002703 -0.000000421 -0.000000757 47 1 0.000002739 -0.000001890 -0.000001710 48 1 0.000002591 -0.000000952 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 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 0.000000267 RMS 0.000000061 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= -1.77D-11 DEPred=-2.34D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.08159062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.624070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706137 2 9 0 -2.014575 10.796684 2.824240 3 9 0 2.463393 9.476724 0.053989 4 8 0 1.049182 8.394204 4.507035 5 7 0 1.083143 11.159722 5.095716 6 7 0 2.108395 10.875175 5.925222 7 7 0 2.701536 12.489216 4.454504 8 7 0 -0.529407 7.361514 6.476528 9 7 0 3.815047 4.264656 11.912759 10 6 0 3.051158 11.699282 5.502539 11 6 0 1.454768 12.114418 4.224618 12 6 0 -0.144501 10.404041 5.144505 13 6 0 -0.084156 9.167639 4.204674 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376579 7.099664 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736831 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089850 6.417444 10.052383 22 6 0 0.857292 5.853076 10.892010 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251970 5.351364 8.964670 25 6 0 1.295253 5.915038 8.134225 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323684 2.033163 28 6 0 1.350278 9.800749 0.738563 29 6 0 0.393803 10.599931 0.128331 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448271 2.144982 32 1 0 4.024240 11.735289 5.973508 33 1 0 0.793905 12.501140 3.462030 34 1 0 0.850296 7.942221 5.352173 35 1 0 -2.242561 8.956609 4.125286 36 1 0 -2.739561 7.104299 8.979495 37 1 0 -0.985715 6.851961 10.484576 38 1 0 0.697497 5.832637 11.965092 39 1 0 3.163998 4.935058 8.549195 40 1 0 1.454705 5.937319 7.061546 41 1 0 1.972473 8.706360 2.480770 42 1 0 0.542962 10.955975 -0.885307 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974817 11.057160 4.873904 45 1 0 -0.276675 10.078846 6.177615 46 1 0 -0.498257 6.482903 3.650938 47 1 0 -2.273625 6.494581 3.601254 48 1 0 -1.346447 7.412667 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858401 5.491501 2.827682 0.000000 6 N 5.917560 5.159567 6.045913 3.047688 1.349144 7 N 7.604055 5.269167 5.338197 4.416124 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351246 9 N 9.344872 12.619550 13.023941 8.918964 10.073594 10 C 7.198114 5.800829 5.913707 3.990297 2.080796 11 C 6.559111 3.966588 5.036755 3.752898 1.344753 12 C 4.052500 3.005824 5.794341 2.422951 1.442408 13 C 4.016692 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803044 5.648896 2.946743 5.025111 16 C 1.735309 4.200126 7.172804 2.922510 4.250358 17 C 1.714952 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293004 19 C 8.184145 11.505255 12.134864 7.886122 9.076836 20 C 3.979980 7.583739 9.424506 4.683724 5.987615 21 C 4.700482 8.667662 10.763184 5.996321 6.959429 22 C 6.075092 9.888164 11.540064 6.874741 7.861839 23 C 6.759628 10.151787 11.112560 6.676680 7.915308 24 C 6.290320 9.249854 9.821585 5.529565 7.076156 25 C 4.973021 7.936080 8.907321 4.400378 6.065000 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572777 28 C 7.602477 4.082177 1.346350 4.033659 4.571975 29 C 7.848388 3.620348 2.355913 4.946494 5.046134 30 C 6.926492 2.346925 3.614112 4.796913 4.628853 31 C 5.593852 1.355670 4.073099 3.684500 3.622596 32 H 7.992772 6.875038 6.525186 4.707903 3.122795 33 H 6.729566 3.346566 4.852734 4.245482 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236093 35 H 2.858916 2.265077 6.244356 3.361191 4.105575 36 H 2.451071 7.214324 10.600179 6.001777 6.792883 37 H 4.426912 8.677565 11.295259 6.500025 7.202554 38 H 6.776694 10.749524 12.580626 7.893538 8.701430 39 H 7.115675 9.692852 9.658473 5.725137 7.416395 40 H 4.911198 7.321482 7.915219 3.567389 5.592498 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008822 43 H 7.368382 2.559783 4.514116 5.766954 5.365678 44 H 4.108976 2.313021 6.127858 3.364892 2.072418 45 H 3.472619 3.844568 6.735675 2.717858 2.046436 46 H 4.221851 4.646650 5.538265 2.603948 5.144010 47 H 3.518539 4.379378 6.626885 3.933199 5.938421 48 H 4.646038 3.475291 4.927537 3.337750 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428065 6.389123 0.000000 9 N 9.080870 11.158353 7.616916 0.000000 10 C 1.321595 1.358164 5.708356 9.846222 0.000000 11 C 2.203407 1.322025 5.621223 11.238201 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268524 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704373 6.833216 3.156388 10.327394 6.707127 16 C 4.710058 6.397469 1.304278 8.879969 5.967621 17 C 5.995465 8.000920 2.305009 7.760191 7.315935 18 C 5.206119 7.320017 1.376169 6.856138 6.510258 19 C 8.151357 10.288394 6.471242 1.163345 9.003636 20 C 5.573467 7.803253 2.454857 5.389481 6.795774 21 C 6.460426 8.717482 3.724409 4.831534 7.646229 22 C 7.173264 9.427676 4.867731 3.509034 8.248489 23 C 7.104920 9.308347 5.075075 2.592286 8.078853 24 C 6.306453 8.455332 4.238822 3.509326 7.274690 25 C 5.490341 7.664058 2.858257 4.832229 6.592909 26 C 3.957642 4.230538 4.394417 11.253339 4.541660 27 C 4.286512 4.257672 5.157166 11.402659 4.592830 28 C 5.350754 4.781419 6.512091 12.711651 5.403045 29 C 6.051407 5.254598 7.186047 13.809900 6.095262 30 C 5.823487 5.228218 6.663107 13.695453 6.055996 31 C 4.846497 4.735953 5.331369 12.482962 5.329608 32 H 2.100616 2.150656 6.333928 9.546141 1.081663 33 H 3.230938 2.150396 6.103614 12.181205 3.146720 34 H 3.242440 4.990797 1.872158 8.084276 4.356823 35 H 5.084436 6.085375 3.317765 10.924915 6.119031 36 H 6.859356 8.892604 3.348997 7.722078 8.169181 37 H 6.822571 9.040809 4.065995 5.637479 8.038255 38 H 7.993614 10.234019 5.828130 3.490046 9.040013 39 H 6.579097 8.604979 4.881073 3.490969 7.419539 40 H 5.108910 7.160908 2.511429 5.648299 6.178946 41 H 4.072650 4.328644 4.902458 10.587078 4.387736 42 H 6.988591 5.960188 8.262369 14.807794 6.902762 43 H 6.628588 5.918273 7.425753 14.614156 6.840134 44 H 3.262604 3.967650 4.052727 10.891574 4.125043 45 H 2.527133 4.201039 2.745382 9.134488 3.762447 46 H 5.590980 6.852750 2.959203 9.580339 6.575514 47 H 6.617593 7.836830 3.472904 10.541612 7.684862 48 H 6.029064 6.810070 4.157571 11.271065 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732620 4.781334 3.914692 4.691861 18 C 6.619165 4.331639 4.226599 3.661971 4.345316 19 C 10.280016 8.883220 8.850714 8.889018 9.228095 20 C 7.320519 5.299247 5.225587 4.916120 5.463737 21 C 8.294829 6.323228 6.462144 6.129667 6.763791 22 C 9.165996 7.399235 7.522839 7.323899 7.872013 23 C 9.168622 7.597674 7.555122 7.514638 7.902953 24 C 8.297139 6.772465 6.532917 6.569593 6.831166 25 C 7.330946 5.582335 5.284274 5.209799 5.523563 26 C 3.187113 2.502820 1.520209 2.534754 3.001413 27 C 3.557223 3.558732 2.529371 3.631771 3.688145 28 C 4.185279 4.691551 3.804255 4.784201 4.697723 29 C 4.494317 5.048777 4.347008 5.135726 5.138225 30 C 4.200983 4.366716 3.844401 4.425720 4.666320 31 C 3.552319 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595694 7.552472 33 H 1.080664 2.847657 3.526292 4.801460 5.821268 34 H 4.363942 2.663326 1.921355 2.472348 3.049197 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.080999 5.685929 5.840159 4.953271 5.697672 37 H 8.534429 6.468483 6.753691 6.299223 7.052523 38 H 9.997458 8.253914 8.482766 8.257870 8.857808 39 H 8.553750 7.242089 6.880415 7.045114 7.164648 40 H 6.797404 5.117041 4.578731 4.582205 4.736068 41 H 3.863144 3.802523 2.722930 3.875165 3.838190 42 H 5.318337 6.093921 5.431328 6.189490 6.109569 43 H 4.864534 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753114 4.188103 46 H 5.988103 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758207 7.926011 7.030304 8.799305 7.104430 33 H 5.676932 7.564192 7.156227 11.192506 8.008395 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359465 5.080252 4.953297 9.799773 6.063467 45 H 2.558972 3.872418 3.486080 8.044669 4.415516 46 H 2.756285 4.797809 4.168874 8.518049 5.050300 47 H 2.702954 4.532691 4.421026 9.433054 5.596886 48 H 3.435156 5.726854 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999723 8.949291 7.849505 6.649629 27 C 8.627092 9.520719 9.268772 8.057575 6.989295 28 C 10.013390 10.905029 10.627664 9.395686 8.354496 29 C 10.780256 11.773030 11.622380 10.444191 9.319612 30 C 10.267464 11.363592 11.376932 10.291421 9.073729 31 C 8.911884 10.034657 10.110803 9.076647 7.824021 32 H 7.863996 8.295882 8.019378 7.269284 6.781695 33 H 9.012498 9.970224 10.029816 9.139162 8.090580 34 H 5.029990 5.920673 5.768064 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290405 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084694 41 H 8.174451 8.951749 8.568086 7.305825 6.341267 42 H 11.858827 12.839142 12.658992 11.460995 10.359968 43 H 11.003271 12.152278 12.248430 11.207977 9.956717 44 H 7.009049 8.164356 8.485001 7.726748 6.498025 45 H 5.334286 6.431838 6.740008 6.042418 4.861747 46 H 6.414794 7.393735 7.255771 6.089325 4.861997 47 H 6.811159 7.960482 8.092412 7.110146 5.798326 48 H 7.818127 8.910504 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507797 5.412860 6.188470 6.973894 7.048313 33 H 3.029077 3.507935 3.875427 3.858526 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272393 9.073489 10.446865 11.099647 10.461896 38 H 9.975342 10.539763 11.925058 12.764335 12.310600 39 H 8.075390 8.097066 9.379260 10.520253 10.510309 40 H 5.840381 6.067555 7.410608 8.422288 8.265234 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977381 4.907717 4.960105 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685514 4.786138 5.491307 5.257801 47 H 4.009231 4.748971 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364423 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984711 4.935540 0.000000 35 H 2.822147 7.099984 4.714205 3.478505 0.000000 36 H 7.829290 8.731038 8.488444 5.171716 5.219331 37 H 9.082436 8.324438 9.186752 5.558882 6.815408 38 H 10.966878 9.044756 10.806493 6.942939 8.936762 39 H 9.374386 7.322385 9.420306 4.961572 8.060690 40 H 7.073827 6.434500 7.515112 2.703127 5.604241 41 H 3.371245 5.058001 4.092951 3.176184 4.531398 42 H 3.392061 7.731103 4.620589 6.934214 6.071461 43 H 2.137768 7.852810 3.940825 6.552823 4.572770 44 H 2.797186 5.163289 2.684556 3.641789 2.565135 45 H 4.096345 4.613386 3.793157 2.552761 3.055516 46 H 4.260151 7.309916 6.158290 2.615799 3.063792 47 H 4.433394 8.529695 6.745952 3.862675 2.517371 48 H 3.079701 7.765101 5.621461 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732158 9.991808 7.243496 5.377656 42 H 11.087140 12.184171 13.834928 11.494829 9.443021 43 H 9.714824 11.114496 13.068578 11.478644 9.188311 44 H 5.966180 7.011666 8.965335 8.253344 6.074630 45 H 4.771192 5.428208 7.243908 6.627306 4.575069 46 H 5.814043 6.860935 8.424835 6.308792 3.967867 47 H 5.432709 7.011886 8.900535 7.515449 5.117089 48 H 6.732088 8.111672 9.907497 8.018164 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509635 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523856 6.455232 6.092838 4.758843 4.400455 47 H 4.916991 6.925780 6.014493 4.911585 4.844832 48 H 3.563052 5.188491 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716110882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172052015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -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 4.11D-15 for 3479. 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 3.89D-15 for 3479. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000003055 -0.000001879 2 9 -0.000000467 -0.000001620 -0.000000987 3 9 0.000002201 0.000002628 0.000001243 4 8 0.000000639 0.000000824 0.000000190 5 7 -0.000002219 0.000001211 0.000000860 6 7 -0.000001945 0.000001039 0.000001095 7 7 -0.000003044 0.000002297 0.000001879 8 7 0.000000337 -0.000000940 -0.000000643 9 7 0.000000079 0.000001965 0.000001186 10 6 -0.000002750 0.000002323 0.000002201 11 6 -0.000002317 0.000000792 0.000000969 12 6 -0.000001481 -0.000000427 0.000000049 13 6 0.000000235 -0.000000060 -0.000000183 14 6 0.000000738 -0.000001303 -0.000000928 15 6 0.000002307 -0.000001043 -0.000001054 16 6 0.000000336 -0.000001667 -0.000001125 17 6 -0.000000403 -0.000002505 -0.000001641 18 6 0.000000087 -0.000001396 -0.000000812 19 6 0.000000206 0.000001359 0.000000936 20 6 0.000000030 -0.000000685 -0.000000400 21 6 -0.000000713 -0.000001024 -0.000000674 22 6 -0.000000560 -0.000000445 -0.000000156 23 6 -0.000000046 0.000000726 0.000000469 24 6 0.000000759 0.000001090 0.000000519 25 6 0.000000726 0.000000385 0.000000122 26 6 0.000000522 0.000000220 0.000000088 27 6 0.000001240 0.000001252 0.000000563 28 6 0.000001301 0.000001614 0.000000889 29 6 0.000001174 0.000000873 0.000000300 30 6 0.000000516 -0.000000233 -0.000000220 31 6 0.000000072 -0.000000472 -0.000000298 32 1 -0.000002959 0.000003075 0.000002499 33 1 -0.000002246 0.000000678 0.000000926 34 1 0.000000619 0.000000340 0.000000318 35 1 0.000000323 -0.000001976 -0.000001335 36 1 -0.000000658 -0.000003163 -0.000001858 37 1 -0.000001303 -0.000001873 -0.000000971 38 1 -0.000001228 -0.000000687 -0.000000218 39 1 0.000001372 0.000001906 0.000000985 40 1 0.000001316 0.000000709 0.000000191 41 1 0.000001451 0.000001845 0.000000923 42 1 0.000001358 0.000001155 0.000000510 43 1 0.000000139 -0.000000804 -0.000000540 44 1 -0.000001836 -0.000001022 -0.000000363 45 1 -0.000001716 -0.000000577 -0.000000036 46 1 0.000002714 -0.000000430 -0.000000771 47 1 0.000002717 -0.000001950 -0.000001734 48 1 0.000002602 -0.000000952 -0.000001087 ------------------------------------------------------------------- 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 0.000000211 RMS 0.000000054 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= 3.55D-11 DEPred=-1.62D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.62058461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151554D-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 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00001 0.00001 0.00850 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00001 -0.00001 -0.01007 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54003 D17 1.47928 -0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.540932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476740 0.054008 4 8 0 1.049185 8.394199 4.507040 5 7 0 1.083135 11.159730 5.095707 6 7 0 2.108410 10.875179 5.925183 7 7 0 2.701498 12.489253 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264635 11.912756 10 6 0 3.051153 11.699306 5.502495 11 6 0 1.454730 12.114442 4.224615 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736813 11.211173 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295235 5.915005 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203455 9.323688 2.033175 28 6 0 1.350295 9.800758 0.738576 29 6 0 0.393820 10.599937 0.128342 30 6 0 -0.749690 10.926430 0.851604 31 6 0 -0.894275 10.448267 2.144985 32 1 0 4.024245 11.735318 5.973443 33 1 0 0.793846 12.501169 3.462048 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125286 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985693 6.852004 10.484583 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163968 4.934998 8.549190 40 1 0 1.454677 5.937268 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542983 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057147 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650943 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858390 5.491481 2.827692 0.000000 6 N 5.917577 5.159556 6.045855 3.047680 1.349144 7 N 7.604052 5.269140 5.338172 4.416149 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351262 9 N 9.344871 12.619551 13.023933 8.918962 10.073618 10 C 7.198125 5.800809 5.913649 3.990306 2.080796 11 C 6.559099 3.966565 5.036753 3.752924 1.344753 12 C 4.052493 3.005828 5.794334 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293016 19 C 8.184145 11.505255 12.134857 7.886119 9.076860 20 C 3.979980 7.583738 9.424504 4.683723 5.987631 21 C 4.700483 8.667654 10.763173 5.996311 6.959428 22 C 6.075093 9.888158 11.540052 6.874732 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915331 24 C 6.290318 9.249860 9.821589 5.529572 7.076195 25 C 4.973019 7.936086 8.907327 4.400387 6.065040 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572762 28 C 7.602479 4.082177 1.346351 4.033657 4.571954 29 C 7.848389 3.620348 2.355913 4.946492 5.046112 30 C 6.926492 2.346925 3.614112 4.796912 4.628833 31 C 5.593850 1.355670 4.073099 3.684499 3.622581 32 H 7.992792 6.875017 6.525111 4.707907 3.122795 33 H 6.729542 3.346539 4.852769 4.245516 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236110 35 H 2.858917 2.265074 6.244360 3.361192 4.105571 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426913 8.677551 11.295241 6.500009 7.202536 38 H 6.776696 10.749514 12.580608 7.893524 8.701424 39 H 7.115673 9.692863 9.658484 5.725151 7.416448 40 H 4.911194 7.321493 7.915235 3.567410 5.592554 41 H 6.561701 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008798 43 H 7.368381 2.559783 4.514116 5.766953 5.365658 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844579 6.735666 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379373 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080908 11.158413 7.616915 0.000000 10 C 1.321595 1.358164 5.708387 9.846283 0.000000 11 C 2.203407 1.322025 5.621240 11.238240 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268513 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833219 3.156384 10.327387 6.707125 16 C 4.710075 6.397479 1.304278 8.879968 5.967638 17 C 5.995489 8.000929 2.305009 7.760191 7.315958 18 C 5.206148 7.320040 1.376169 6.856137 6.510291 19 C 8.151395 10.288451 6.471240 1.163345 9.003695 20 C 5.573501 7.803288 2.454856 5.389480 6.795817 21 C 6.460445 8.717497 3.724406 4.831534 7.646255 22 C 7.173287 9.427701 4.867728 3.509034 8.248523 23 C 7.104958 9.308399 5.075074 2.592286 8.078909 24 C 6.306506 8.455405 4.238822 3.509326 7.274765 25 C 5.490395 7.664126 2.858258 4.832229 6.592980 26 C 3.957612 4.230524 4.394417 11.253336 4.541634 27 C 4.286467 4.257658 5.157167 11.402654 4.592791 28 C 5.350702 4.781391 6.512092 12.711645 5.402992 29 C 6.051360 5.254557 7.186048 13.809896 6.095208 30 C 5.823451 5.228177 6.663108 13.695450 6.055950 31 C 4.846471 4.735924 5.331369 12.482960 5.329576 32 H 2.100616 2.150656 6.333964 9.546219 1.081664 33 H 3.230938 2.150395 6.103625 12.181238 3.146720 34 H 3.242449 4.990829 1.872160 8.084272 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119028 36 H 6.859382 8.892611 3.348997 7.722076 8.169204 37 H 6.822575 9.040801 4.065991 5.637481 8.038262 38 H 7.993627 10.234031 5.828127 3.490047 9.040035 39 H 6.579161 8.605074 4.881075 3.490968 7.419632 40 H 5.108977 7.160994 2.511432 5.648299 6.179033 41 H 4.072604 4.328644 4.902459 10.587071 4.387704 42 H 6.988541 5.960143 8.262370 14.807788 6.902703 43 H 6.628555 5.918227 7.425753 14.614154 6.840089 44 H 3.262609 3.967644 4.052720 10.891571 4.125043 45 H 2.527144 4.201040 2.745387 9.134485 3.762454 46 H 5.590973 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029049 6.810066 4.157567 11.271058 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732612 4.781331 3.914692 4.691865 18 C 6.619176 4.331636 4.226597 3.661970 4.345315 19 C 10.280052 8.883221 8.850712 8.889016 9.228089 20 C 7.320539 5.299246 5.225585 4.916118 5.463735 21 C 8.294830 6.323212 6.462133 6.129663 6.763791 22 C 9.166005 7.399223 7.522830 7.323896 7.872012 23 C 9.168654 7.597674 7.555120 7.514636 7.902948 24 C 8.297192 6.772478 6.532923 6.569593 6.831157 25 C 7.330996 5.582350 5.284281 5.209800 5.523554 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558727 2.529371 3.631774 3.688152 28 C 4.185272 4.691546 3.804255 4.784205 4.697730 29 C 4.494297 5.048773 4.347008 5.135729 5.138230 30 C 4.200958 4.366715 3.844401 4.425721 4.666322 31 C 3.552299 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801458 5.821275 34 H 4.363970 2.663330 1.921356 2.472350 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534408 6.468455 6.753674 6.299217 7.052526 38 H 9.997454 8.253895 8.482752 8.257865 8.857809 39 H 8.553821 7.242112 6.880427 7.045115 7.164637 40 H 6.797473 5.117069 4.578748 4.582207 4.736055 41 H 3.863158 3.802518 2.722929 3.875169 3.838198 42 H 5.318316 6.093917 5.431328 6.189493 6.109575 43 H 4.864503 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210843 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758229 7.926045 7.030346 8.799381 7.104485 33 H 5.676929 7.564177 7.156228 11.192536 8.008407 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080233 4.953284 9.799769 6.063457 45 H 2.558979 3.872415 3.486079 8.044665 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849511 6.649635 27 C 8.627081 9.520708 9.268768 8.057580 6.989302 28 C 10.013379 10.905017 10.627660 9.395690 8.354502 29 C 10.780246 11.773020 11.622376 10.444196 9.319618 30 C 10.267454 11.363583 11.376929 10.291426 9.073735 31 C 8.911875 10.034648 10.110801 9.076652 7.824027 32 H 7.864036 8.295931 8.019450 7.269374 6.781778 33 H 9.012489 9.970223 10.029841 9.139209 8.090622 34 H 5.029981 5.920665 5.768061 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568081 7.305829 6.341273 42 H 11.858816 12.839131 12.658988 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334268 6.431823 6.740005 6.042428 4.861760 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811165 7.960486 8.092408 7.110134 5.798313 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507766 5.412811 6.188405 6.973828 7.048261 33 H 3.029093 3.507968 3.875454 3.858536 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073471 10.446848 11.099630 10.461880 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075401 8.097078 9.379270 10.520264 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960109 4.030725 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330047 3.685520 4.786146 5.491313 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364387 0.000000 33 H 2.966279 4.162825 0.000000 34 H 4.428310 4.984732 4.935570 0.000000 35 H 2.822148 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731074 8.488424 5.171716 5.219332 37 H 9.082420 8.324459 9.186720 5.558868 6.815402 38 H 10.966866 9.044793 10.806479 6.942927 8.936758 39 H 9.374396 7.322493 9.420373 4.961582 8.060693 40 H 7.073841 6.434596 7.515175 2.703148 5.604243 41 H 3.371245 5.057956 4.092992 3.176182 4.531401 42 H 3.392061 7.731030 4.620596 6.934213 6.071464 43 H 2.137768 7.852759 3.940803 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565126 45 H 4.096349 4.613395 3.793151 2.552762 3.055527 46 H 4.260151 7.309917 6.158309 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862674 2.517371 48 H 3.079700 7.765085 5.621468 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991791 7.243508 5.377674 42 H 11.087141 12.184154 13.834912 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478654 9.188323 44 H 5.966160 7.011630 8.965309 8.253361 6.074649 45 H 4.771188 5.428179 7.243886 6.627324 4.575096 46 H 5.814048 6.860938 8.424835 6.308778 3.967850 47 H 5.432719 7.011899 8.900542 7.515431 5.117067 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455239 6.092839 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911577 4.844840 48 H 3.563060 5.188498 4.586299 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718051755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173992319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000017 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 793. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2498 512. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000201 -0.000002977 -0.000001884 2 9 -0.000000539 -0.000001547 -0.000000850 3 9 0.000002030 0.000002653 0.000001356 4 8 0.000000626 0.000000677 0.000000550 5 7 -0.000001874 0.000000185 0.000000736 6 7 -0.000002540 0.000001811 0.000001580 7 7 -0.000002612 0.000002004 0.000001904 8 7 0.000000547 -0.000000842 -0.000000657 9 7 0.000000173 0.000001940 0.000001269 10 6 -0.000002669 0.000002303 0.000001695 11 6 -0.000002419 0.000001510 0.000001364 12 6 -0.000001375 -0.000000299 0.000000002 13 6 0.000000006 -0.000000269 -0.000000073 14 6 0.000000795 -0.000001271 -0.000001000 15 6 0.000002280 -0.000001244 -0.000001240 16 6 0.000000379 -0.000001586 -0.000001092 17 6 -0.000000316 -0.000002603 -0.000001489 18 6 -0.000000071 -0.000001395 -0.000000932 19 6 -0.000000025 0.000001425 0.000000781 20 6 0.000000020 -0.000000679 -0.000000496 21 6 -0.000000674 -0.000001119 -0.000000432 22 6 -0.000000789 -0.000000340 -0.000000109 23 6 0.000000210 0.000000640 0.000000382 24 6 0.000000829 0.000001074 0.000000587 25 6 0.000000799 0.000000424 0.000000117 26 6 0.000000494 0.000000144 -0.000000037 27 6 0.000001115 0.000001279 0.000000623 28 6 0.000001631 0.000001574 0.000000599 29 6 0.000001082 0.000000869 0.000000409 30 6 0.000000393 -0.000000182 -0.000000212 31 6 0.000000243 -0.000000585 -0.000000443 32 1 -0.000003046 0.000003019 0.000002485 33 1 -0.000002333 0.000000715 0.000000815 34 1 0.000000481 0.000000571 0.000000060 35 1 0.000000388 -0.000001981 -0.000001317 36 1 -0.000000744 -0.000003134 -0.000001912 37 1 -0.000001294 -0.000001917 -0.000000972 38 1 -0.000001243 -0.000000703 -0.000000223 39 1 0.000001371 0.000001936 0.000000964 40 1 0.000001340 0.000000690 0.000000219 41 1 0.000001461 0.000001854 0.000000906 42 1 0.000001380 0.000001159 0.000000469 43 1 0.000000177 -0.000000804 -0.000000543 44 1 -0.000001827 -0.000001015 -0.000000269 45 1 -0.000001695 -0.000000690 -0.000000141 46 1 0.000002706 -0.000000423 -0.000000759 47 1 0.000002736 -0.000001898 -0.000001713 48 1 0.000002593 -0.000000953 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 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 0.000000219 RMS 0.000000054 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 1.82D-12 DEPred=-1.54D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.29167091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -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 0.000021 0.000004 NO Predicted change in Energy=-1.316086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984127 6.706137 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463395 9.476726 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083142 11.159722 5.095716 6 7 0 2.108396 10.875176 5.925219 7 7 0 2.701532 12.489219 4.454503 8 7 0 -0.529407 7.361513 6.476528 9 7 0 3.815046 4.264654 11.912758 10 6 0 3.051157 11.699284 5.502536 11 6 0 1.454764 12.114420 4.224619 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204674 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376578 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296644 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736829 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853078 10.892010 23 6 0 2.034609 5.316328 10.349438 24 6 0 2.251968 5.351359 8.964669 25 6 0 1.295250 5.915034 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033164 28 6 0 1.350279 9.800751 0.738564 29 6 0 0.393804 10.599932 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735292 5.973502 33 1 0 0.793899 12.501143 3.462033 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104301 8.979496 37 1 0 -0.985712 6.851968 10.484577 38 1 0 0.697499 5.832642 11.965093 39 1 0 3.163994 4.935050 8.549194 40 1 0 1.454701 5.937312 7.061545 41 1 0 1.972474 8.706361 2.480771 42 1 0 0.542964 10.955976 -0.885305 43 1 0 -1.530239 11.547967 0.425599 44 1 0 -0.974818 11.057158 4.873905 45 1 0 -0.276674 10.078846 6.177615 46 1 0 -0.498256 6.482902 3.650938 47 1 0 -2.273624 6.494580 3.601254 48 1 0 -1.346446 7.412666 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858399 5.491499 2.827683 0.000000 6 N 5.917561 5.159566 6.045908 3.047687 1.349144 7 N 7.604054 5.269165 5.338195 4.416126 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351247 9 N 9.344872 12.619550 13.023941 8.918964 10.073596 10 C 7.198114 5.800827 5.913702 3.990298 2.080796 11 C 6.559109 3.966586 5.036756 3.752901 1.344753 12 C 4.052499 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310325 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886121 9.076838 20 C 3.979980 7.583739 9.424506 4.683724 5.987616 21 C 4.700482 8.667660 10.763183 5.996320 6.959428 22 C 6.075092 9.888163 11.540063 6.874740 7.861839 23 C 6.759628 10.151787 11.112560 6.676679 7.915310 24 C 6.290320 9.249855 9.821586 5.529566 7.076161 25 C 4.973021 7.936081 8.907323 4.400379 6.065005 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033659 4.571973 29 C 7.848388 3.620348 2.355913 4.946494 5.046132 30 C 6.926492 2.346925 3.614112 4.796913 4.628851 31 C 5.593851 1.355670 4.073099 3.684500 3.622595 32 H 7.992773 6.875036 6.525180 4.707904 3.122795 33 H 6.729563 3.346564 4.852738 4.245486 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236095 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792882 37 H 4.426912 8.677563 11.295257 6.500023 7.202550 38 H 6.776694 10.749523 12.580624 7.893536 8.701428 39 H 7.115675 9.692854 9.658475 5.725140 7.416401 40 H 4.911198 7.321483 7.915222 3.567392 5.592505 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008820 43 H 7.368382 2.559783 4.514116 5.766954 5.365676 44 H 4.108974 2.313021 6.127858 3.364892 2.072418 45 H 3.472618 3.844569 6.735674 2.717858 2.046436 46 H 4.221852 4.646650 5.538266 2.603948 5.144011 47 H 3.518540 4.379378 6.626886 3.933199 5.938421 48 H 4.646039 3.475291 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428067 6.389126 0.000000 9 N 9.080874 11.158359 7.616916 0.000000 10 C 1.321595 1.358164 5.708359 9.846228 0.000000 11 C 2.203407 1.322025 5.621224 11.238205 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704372 6.833217 3.156387 10.327393 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995466 8.000920 2.305009 7.760191 7.315936 18 C 5.206121 7.320019 1.376169 6.856138 6.510261 19 C 8.151360 10.288400 6.471241 1.163345 9.003641 20 C 5.573470 7.803256 2.454857 5.389481 6.795778 21 C 6.460427 8.717482 3.724408 4.831534 7.646230 22 C 7.173265 9.427677 4.867730 3.509034 8.248491 23 C 7.104923 9.308352 5.075075 2.592286 8.078858 24 C 6.306459 8.455340 4.238822 3.509326 7.274698 25 C 5.490348 7.664065 2.858258 4.832229 6.592916 26 C 3.957640 4.230537 4.394417 11.253339 4.541658 27 C 4.286508 4.257671 5.157167 11.402659 4.592827 28 C 5.350750 4.781417 6.512091 12.711651 5.403040 29 C 6.051403 5.254594 7.186047 13.809900 6.095257 30 C 5.823484 5.228214 6.663107 13.695453 6.055992 31 C 4.846495 4.735951 5.331369 12.482962 5.329605 32 H 2.100616 2.150656 6.333931 9.546149 1.081663 33 H 3.230938 2.150396 6.103615 12.181209 3.146720 34 H 3.242441 4.990800 1.872158 8.084276 4.356825 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859357 8.892603 3.348997 7.722078 8.169182 37 H 6.822569 9.040806 4.065994 5.637479 8.038254 38 H 7.993613 10.234018 5.828130 3.490046 9.040013 39 H 6.579105 8.604990 4.881074 3.490969 7.419550 40 H 5.108919 7.160918 2.511430 5.648299 6.178957 41 H 4.072647 4.328644 4.902459 10.587078 4.387734 42 H 6.988587 5.960185 8.262369 14.807794 6.902757 43 H 6.628585 5.918269 7.425753 14.614156 6.840130 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852752 2.959203 9.580338 6.575514 47 H 6.617593 7.836830 3.472904 10.541611 7.684862 48 H 6.029063 6.810070 4.157570 11.271064 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691861 18 C 6.619166 4.331639 4.226599 3.661971 4.345316 19 C 10.280020 8.883220 8.850714 8.889018 9.228094 20 C 7.320521 5.299247 5.225587 4.916120 5.463737 21 C 8.294828 6.323225 6.462143 6.129666 6.763791 22 C 9.165996 7.399234 7.522838 7.323899 7.872013 23 C 9.168625 7.597674 7.555122 7.514638 7.902952 24 C 8.297145 6.772467 6.532918 6.569593 6.831165 25 C 7.330952 5.582337 5.284275 5.209799 5.523562 26 C 3.187113 2.502820 1.520209 2.534754 3.001413 27 C 3.557224 3.558731 2.529371 3.631771 3.688146 28 C 4.185279 4.691551 3.804255 4.784202 4.697724 29 C 4.494316 5.048776 4.347008 5.135726 5.138225 30 C 4.200982 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595694 7.552472 33 H 1.080664 2.847656 3.526294 4.801460 5.821269 34 H 4.363945 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685927 5.840159 4.953271 5.697673 37 H 8.534425 6.468479 6.753689 6.299222 7.052523 38 H 9.997456 8.253912 8.482764 8.257869 8.857808 39 H 8.553758 7.242092 6.880417 7.045114 7.164647 40 H 6.797413 5.117045 4.578734 4.582205 4.736066 41 H 3.863146 3.802523 2.722930 3.875166 3.838191 42 H 5.318336 6.093920 5.431328 6.189490 6.109569 43 H 4.864531 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406492 7.713098 32 H 6.758209 7.926013 7.030307 8.799312 7.104435 33 H 5.676931 7.564190 7.156226 11.192509 8.008396 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839885 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359464 5.080250 4.953296 9.799773 6.063466 45 H 2.558973 3.872417 3.486079 8.044669 4.415515 46 H 2.756285 4.797810 4.168874 8.518048 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849506 6.649630 27 C 8.627091 9.520718 9.268772 8.057576 6.989296 28 C 10.013389 10.905028 10.627664 9.395687 8.354497 29 C 10.780255 11.773029 11.622380 10.444192 9.319613 30 C 10.267463 11.363591 11.376932 10.291422 9.073730 31 C 8.911883 10.034656 10.110803 9.076648 7.824022 32 H 7.863998 8.295885 8.019385 7.269294 6.781704 33 H 9.012496 9.970223 10.029819 9.139168 8.090585 34 H 5.029989 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305826 6.341268 42 H 11.858826 12.839141 12.658992 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956718 44 H 7.009047 8.164354 8.485001 7.726749 6.498026 45 H 5.334283 6.431836 6.740008 6.042420 4.861749 46 H 6.414794 7.393735 7.255770 6.089323 4.861995 47 H 6.811160 7.960483 8.092412 7.110144 5.798324 48 H 7.818127 8.910503 8.888991 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412855 6.188465 6.973888 7.048309 33 H 3.029079 3.507939 3.875430 3.858528 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272391 9.073487 10.446863 11.099645 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075392 8.097068 9.379262 10.520255 10.510311 40 H 5.840383 6.067558 7.410611 8.422290 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207608 3.966964 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364420 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984713 4.935543 0.000000 35 H 2.822147 7.099984 4.714204 3.478505 0.000000 36 H 7.829290 8.731040 8.488441 5.171716 5.219331 37 H 9.082434 8.324438 9.186747 5.558880 6.815407 38 H 10.966877 9.044757 10.806490 6.942937 8.936761 39 H 9.374388 7.322397 9.420315 4.961574 8.060691 40 H 7.073830 6.434511 7.515120 2.703131 5.604241 41 H 3.371245 5.057997 4.092955 3.176184 4.531398 42 H 3.392061 7.731097 4.620591 6.934214 6.071461 43 H 2.137768 7.852806 3.940824 6.552823 4.572770 44 H 2.797186 5.163289 2.684555 3.641789 2.565134 45 H 4.096345 4.613387 3.793157 2.552761 3.055517 46 H 4.260151 7.309916 6.158293 2.615799 3.063792 47 H 4.433395 8.529696 6.745953 3.862675 2.517371 48 H 3.079701 7.765099 5.621462 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991806 7.243498 5.377659 42 H 11.087140 12.184169 13.834926 11.494831 9.443023 43 H 9.714823 11.114493 13.068576 11.478645 9.188313 44 H 5.966178 7.011661 8.965331 8.253347 6.074633 45 H 4.771191 5.428204 7.243905 6.627309 4.575073 46 H 5.814044 6.860936 8.424835 6.308790 3.967865 47 H 5.432710 7.011888 8.900536 7.515446 5.117086 48 H 6.732088 8.111673 9.907497 8.018163 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523857 6.455233 6.092839 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844833 48 H 3.563053 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716154083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172095188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1826. 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 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000231 -0.000003052 -0.000001882 2 9 -0.000000475 -0.000001619 -0.000000983 3 9 0.000002192 0.000002628 0.000001249 4 8 0.000000634 0.000000821 0.000000206 5 7 -0.000002209 0.000001199 0.000000903 6 7 -0.000001962 0.000001047 0.000001085 7 7 -0.000003041 0.000002333 0.000001919 8 7 0.000000343 -0.000000938 -0.000000652 9 7 0.000000081 0.000001965 0.000001190 10 6 -0.000002755 0.000002297 0.000002183 11 6 -0.000002307 0.000000758 0.000000919 12 6 -0.000001473 -0.000000401 0.000000066 13 6 0.000000229 -0.000000063 -0.000000175 14 6 0.000000735 -0.000001303 -0.000000931 15 6 0.000002308 -0.000001053 -0.000001064 16 6 0.000000355 -0.000001659 -0.000001109 17 6 -0.000000404 -0.000002508 -0.000001629 18 6 0.000000086 -0.000001390 -0.000000836 19 6 0.000000199 0.000001359 0.000000929 20 6 0.000000031 -0.000000685 -0.000000406 21 6 -0.000000714 -0.000001029 -0.000000655 22 6 -0.000000573 -0.000000442 -0.000000151 23 6 -0.000000031 0.000000722 0.000000463 24 6 0.000000763 0.000001092 0.000000522 25 6 0.000000735 0.000000385 0.000000118 26 6 0.000000527 0.000000217 0.000000084 27 6 0.000001224 0.000001253 0.000000572 28 6 0.000001324 0.000001611 0.000000871 29 6 0.000001164 0.000000873 0.000000305 30 6 0.000000507 -0.000000231 -0.000000215 31 6 0.000000090 -0.000000476 -0.000000306 32 1 -0.000002962 0.000003076 0.000002502 33 1 -0.000002255 0.000000682 0.000000910 34 1 0.000000612 0.000000353 0.000000298 35 1 0.000000326 -0.000001978 -0.000001334 36 1 -0.000000665 -0.000003163 -0.000001857 37 1 -0.000001304 -0.000001876 -0.000000971 38 1 -0.000001230 -0.000000689 -0.000000217 39 1 0.000001372 0.000001910 0.000000984 40 1 0.000001316 0.000000711 0.000000194 41 1 0.000001454 0.000001844 0.000000922 42 1 0.000001360 0.000001155 0.000000506 43 1 0.000000141 -0.000000804 -0.000000540 44 1 -0.000001834 -0.000001024 -0.000000354 45 1 -0.000001715 -0.000000580 -0.000000045 46 1 0.000002714 -0.000000430 -0.000000770 47 1 0.000002719 -0.000001947 -0.000001733 48 1 0.000002601 -0.000000953 -0.000001086 ------------------------------------------------------------------- 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 0.000000232 RMS 0.000000051 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= -4.82D-11 DEPred=-1.32D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.11291448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.215576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463414 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108410 10.875179 5.925185 7 7 0 2.701499 12.489252 4.454482 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264636 11.912756 10 6 0 3.051153 11.699305 5.502498 11 6 0 1.454732 12.114441 4.224615 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211173 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894276 10.448267 2.144985 32 1 0 4.024244 11.735317 5.973446 33 1 0 0.793849 12.501167 3.462046 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491482 2.827692 0.000000 6 N 5.917576 5.159557 6.045858 3.047680 1.349144 7 N 7.604052 5.269142 5.338174 4.416147 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619551 13.023933 8.918962 10.073617 10 C 7.198125 5.800810 5.913653 3.990305 2.080796 11 C 6.559099 3.966566 5.036753 3.752923 1.344753 12 C 4.052493 3.005828 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250365 17 C 1.714952 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505256 12.134857 7.886120 9.076859 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763173 5.996312 6.959428 22 C 6.075093 9.888158 11.540052 6.874732 7.861844 23 C 6.759627 10.151787 11.112555 6.676678 7.915330 24 C 6.290318 9.249860 9.821588 5.529572 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992791 6.875018 6.525115 4.707908 3.122795 33 H 6.729542 3.346540 4.852766 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792884 37 H 4.426913 8.677552 11.295242 6.500010 7.202537 38 H 6.776696 10.749515 12.580609 7.893525 8.701425 39 H 7.115673 9.692863 9.658483 5.725150 7.416445 40 H 4.911195 7.321493 7.915234 3.567409 5.592552 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108956 2.313026 6.127860 3.364893 2.072417 45 H 3.472620 3.844579 6.735667 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144013 47 H 3.518548 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080907 11.158410 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846281 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995488 8.000928 2.305009 7.760191 7.315957 18 C 5.206146 7.320039 1.376169 6.856137 6.510290 19 C 8.151393 10.288449 6.471240 1.163345 9.003693 20 C 5.573500 7.803287 2.454856 5.389480 6.795815 21 C 6.460444 8.717497 3.724406 4.831534 7.646254 22 C 7.173286 9.427700 4.867728 3.509034 8.248521 23 C 7.104956 9.308396 5.075074 2.592286 8.078907 24 C 6.306504 8.455402 4.238822 3.509326 7.274762 25 C 5.490393 7.664122 2.858258 4.832229 6.592976 26 C 3.957614 4.230525 4.394417 11.253336 4.541636 27 C 4.286469 4.257659 5.157167 11.402654 4.592793 28 C 5.350705 4.781393 6.512092 12.711645 5.402995 29 C 6.051362 5.254559 7.186048 13.809896 6.095211 30 C 5.823453 5.228179 6.663108 13.695450 6.055953 31 C 4.846472 4.735926 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333962 9.546216 1.081664 33 H 3.230938 2.150396 6.103625 12.181237 3.146720 34 H 3.242449 4.990827 1.872160 8.084273 4.356845 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859380 8.892610 3.348997 7.722076 8.169203 37 H 6.822575 9.040801 4.065991 5.637480 8.038262 38 H 7.993626 10.234031 5.828127 3.490047 9.040034 39 H 6.579158 8.605069 4.881075 3.490968 7.419628 40 H 5.108974 7.160990 2.511432 5.648299 6.179029 41 H 4.072607 4.328645 4.902459 10.587072 4.387706 42 H 6.988544 5.960145 8.262369 14.807789 6.902706 43 H 6.628557 5.918229 7.425753 14.614154 6.840091 44 H 3.262609 3.967644 4.052720 10.891571 4.125042 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580331 6.575517 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280051 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225585 4.916118 5.463735 21 C 8.294830 6.323213 6.462134 6.129663 6.763791 22 C 9.166005 7.399224 7.522831 7.323896 7.872012 23 C 9.168653 7.597674 7.555120 7.514636 7.902948 24 C 8.297190 6.772477 6.532922 6.569593 6.831157 25 C 7.330994 5.582349 5.284281 5.209799 5.523555 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557225 3.558727 2.529371 3.631774 3.688151 28 C 4.185272 4.691547 3.804255 4.784205 4.697730 29 C 4.494298 5.048774 4.347008 5.135729 5.138230 30 C 4.200959 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552470 33 H 1.080664 2.847655 3.526305 4.801458 5.821274 34 H 4.363968 2.663330 1.921356 2.472349 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685920 5.840156 4.953272 5.697677 37 H 8.534409 6.468457 6.753674 6.299218 7.052526 38 H 9.997455 8.253896 8.482753 8.257866 8.857809 39 H 8.553818 7.242111 6.880426 7.045115 7.164637 40 H 6.797470 5.117068 4.578747 4.582206 4.736055 41 H 3.863157 3.802518 2.722929 3.875169 3.838197 42 H 5.318317 6.093917 5.431328 6.189493 6.109574 43 H 4.864504 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830118 6.574570 11.406490 7.713096 32 H 6.758228 7.926043 7.030344 8.799378 7.104483 33 H 5.676929 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889233 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849510 6.649635 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773020 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864034 8.295928 8.019447 7.269370 6.781774 33 H 9.012489 9.970224 10.029840 9.139207 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009028 8.164339 8.484996 7.726754 6.498031 45 H 5.334269 6.431824 6.740005 6.042427 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861986 47 H 6.811164 7.960486 8.092408 7.110134 5.798314 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973832 7.048264 33 H 3.029091 3.507965 3.875452 3.858534 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433624 48 H 2.665100 3.207614 3.966972 4.283602 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966279 4.162825 0.000000 34 H 4.428309 4.984731 4.935568 0.000000 35 H 2.822148 7.099983 4.714189 3.478508 0.000000 36 H 7.829288 8.731072 8.488425 5.171716 5.219332 37 H 9.082421 8.324458 9.186721 5.558869 6.815403 38 H 10.966866 9.044792 10.806480 6.942928 8.936758 39 H 9.374396 7.322488 9.420370 4.961582 8.060692 40 H 7.073840 6.434591 7.515171 2.703147 5.604243 41 H 3.371245 5.057959 4.092989 3.176182 4.531401 42 H 3.392061 7.731034 4.620596 6.934213 6.071464 43 H 2.137768 7.852762 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309917 6.158307 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862673 2.517371 48 H 3.079701 7.765086 5.621467 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243507 5.377673 42 H 11.087140 12.184155 13.834913 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966161 7.011631 8.965310 8.253360 6.074648 45 H 4.771188 5.428180 7.243887 6.627323 4.575094 46 H 5.814048 6.860938 8.424834 6.308778 3.967851 47 H 5.432718 7.011898 8.900542 7.515431 5.117068 48 H 6.732092 8.111673 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911577 4.844840 48 H 3.563059 5.188498 4.586299 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718018309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173958892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3483 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000202 -0.000002978 -0.000001882 2 9 -0.000000524 -0.000001551 -0.000000858 3 9 0.000002046 0.000002651 0.000001345 4 8 0.000000626 0.000000685 0.000000527 5 7 -0.000001874 0.000000202 0.000000700 6 7 -0.000002515 0.000001810 0.000001578 7 7 -0.000002606 0.000001977 0.000001847 8 7 0.000000526 -0.000000839 -0.000000649 9 7 0.000000167 0.000001942 0.000001262 10 6 -0.000002678 0.000002304 0.000001744 11 6 -0.000002451 0.000001534 0.000001416 12 6 -0.000001375 -0.000000327 -0.000000014 13 6 0.000000022 -0.000000258 -0.000000083 14 6 0.000000791 -0.000001276 -0.000000994 15 6 0.000002280 -0.000001226 -0.000001224 16 6 0.000000375 -0.000001601 -0.000001101 17 6 -0.000000324 -0.000002597 -0.000001502 18 6 -0.000000057 -0.000001401 -0.000000924 19 6 -0.000000011 0.000001422 0.000000791 20 6 0.000000019 -0.000000678 -0.000000484 21 6 -0.000000679 -0.000001111 -0.000000455 22 6 -0.000000764 -0.000000351 -0.000000113 23 6 0.000000188 0.000000647 0.000000391 24 6 0.000000823 0.000001076 0.000000583 25 6 0.000000796 0.000000420 0.000000117 26 6 0.000000487 0.000000149 -0.000000034 27 6 0.000001131 0.000001278 0.000000613 28 6 0.000001600 0.000001576 0.000000628 29 6 0.000001091 0.000000872 0.000000398 30 6 0.000000405 -0.000000186 -0.000000214 31 6 0.000000219 -0.000000582 -0.000000429 32 1 -0.000003038 0.000003023 0.000002481 33 1 -0.000002325 0.000000715 0.000000824 34 1 0.000000493 0.000000552 0.000000083 35 1 0.000000384 -0.000001980 -0.000001320 36 1 -0.000000735 -0.000003137 -0.000001907 37 1 -0.000001295 -0.000001914 -0.000000973 38 1 -0.000001242 -0.000000702 -0.000000223 39 1 0.000001371 0.000001934 0.000000966 40 1 0.000001338 0.000000692 0.000000217 41 1 0.000001458 0.000001855 0.000000906 42 1 0.000001377 0.000001159 0.000000472 43 1 0.000000174 -0.000000804 -0.000000543 44 1 -0.000001831 -0.000001015 -0.000000280 45 1 -0.000001697 -0.000000679 -0.000000134 46 1 0.000002706 -0.000000424 -0.000000760 47 1 0.000002734 -0.000001903 -0.000001715 48 1 0.000002593 -0.000000953 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 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 0.000000241 RMS 0.000000050 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -5.91D-12 DEPred=-1.22D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.98758921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01007 0.00000 0.00000 0.00001 0.00001 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58893 -0.00000 0.00000 -0.00002 -0.00002 2.58891 D16 0.54002 -0.00000 0.00000 -0.00002 -0.00002 0.54000 D17 1.47930 0.00000 0.00000 -0.00001 -0.00001 1.47929 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66017 D19 -2.70907 0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00669 -0.00000 0.00000 -0.00001 -0.00001 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.104351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053992 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108397 10.875176 5.925217 7 7 0 2.701529 12.489222 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051156 11.699286 5.502533 11 6 0 1.454762 12.114422 4.224619 12 6 0 -0.144501 10.404040 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874145 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736827 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853080 10.892010 23 6 0 2.034609 5.316328 10.349438 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915031 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323685 2.033165 28 6 0 1.350280 9.800751 0.738565 29 6 0 0.393805 10.599933 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024240 11.735293 5.973499 33 1 0 0.793895 12.501145 3.462034 34 1 0 0.850297 7.942220 5.352173 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104302 8.979497 37 1 0 -0.985710 6.851972 10.484577 38 1 0 0.697501 5.832645 11.965094 39 1 0 3.163991 4.935045 8.549194 40 1 0 1.454699 5.937308 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542965 10.955977 -0.885305 43 1 0 -1.530238 11.547967 0.425599 44 1 0 -0.974819 11.057157 4.873905 45 1 0 -0.276674 10.078845 6.177615 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412666 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414148 3.858399 5.491498 2.827684 0.000000 6 N 5.917561 5.159565 6.045905 3.047687 1.349144 7 N 7.604053 5.269163 5.338194 4.416127 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344871 12.619550 13.023940 8.918964 10.073598 10 C 7.198114 5.800826 5.913699 3.990298 2.080796 11 C 6.559108 3.966585 5.036756 3.752903 1.344753 12 C 4.052498 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803044 5.648898 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874491 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886121 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959427 22 C 6.075093 9.888162 11.540062 6.874739 7.861839 23 C 6.759628 10.151787 11.112560 6.676679 7.915312 24 C 6.290320 9.249855 9.821587 5.529567 7.076163 25 C 4.973020 7.936081 8.907323 4.400380 6.065008 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946494 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992774 6.875035 6.525175 4.707904 3.122795 33 H 6.729561 3.346562 4.852741 4.245488 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792881 37 H 4.426912 8.677562 11.295256 6.500021 7.202548 38 H 6.776694 10.749522 12.580623 7.893535 8.701427 39 H 7.115675 9.692855 9.658477 5.725141 7.416406 40 H 4.911198 7.321485 7.915224 3.567394 5.592510 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108972 2.313021 6.127859 3.364892 2.072418 45 H 3.472617 3.844569 6.735673 2.717858 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379378 6.626887 3.933199 5.938421 48 H 4.646039 3.475291 4.927539 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080877 11.158362 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846232 0.000000 11 C 2.203407 1.322025 5.621226 11.238208 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690942 15 C 5.704372 6.833217 3.156387 10.327393 6.707126 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995467 8.000920 2.305009 7.760191 7.315937 18 C 5.206123 7.320020 1.376169 6.856138 6.510263 19 C 8.151363 10.288403 6.471241 1.163345 9.003645 20 C 5.573472 7.803258 2.454857 5.389480 6.795780 21 C 6.460427 8.717482 3.724408 4.831534 7.646231 22 C 7.173266 9.427678 4.867730 3.509034 8.248492 23 C 7.104926 9.308355 5.075075 2.592286 8.078862 24 C 6.306463 8.455345 4.238822 3.509326 7.274703 25 C 5.490352 7.664070 2.858258 4.832229 6.592921 26 C 3.957638 4.230536 4.394417 11.253339 4.541657 27 C 4.286506 4.257670 5.157167 11.402659 4.592825 28 C 5.350747 4.781415 6.512092 12.711651 5.403037 29 C 6.051401 5.254592 7.186047 13.809900 6.095254 30 C 5.823482 5.228212 6.663108 13.695453 6.055989 31 C 4.846494 4.735949 5.331370 12.482962 5.329603 32 H 2.100616 2.150656 6.333933 9.546153 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990802 1.872158 8.084275 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859358 8.892603 3.348997 7.722077 8.169182 37 H 6.822568 9.040804 4.065994 5.637479 8.038253 38 H 7.993613 10.234018 5.828129 3.490046 9.040013 39 H 6.579110 8.604996 4.881074 3.490969 7.419557 40 H 5.108924 7.160924 2.511430 5.648299 6.178963 41 H 4.072644 4.328644 4.902459 10.587078 4.387732 42 H 6.988584 5.960182 8.262369 14.807793 6.902754 43 H 6.628583 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967649 4.052726 10.891574 4.125043 45 H 2.527135 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852752 2.959202 9.580337 6.575515 47 H 6.617593 7.836830 3.472904 10.541611 7.684862 48 H 6.029062 6.810070 4.157570 11.271064 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162607 4.732618 4.781333 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661971 4.345316 19 C 10.280022 8.883220 8.850714 8.889018 9.228094 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294828 6.323224 6.462142 6.129666 6.763791 22 C 9.165996 7.399233 7.522838 7.323898 7.872013 23 C 9.168627 7.597674 7.555122 7.514637 7.902952 24 C 8.297149 6.772468 6.532918 6.569593 6.831164 25 C 7.330956 5.582338 5.284276 5.209800 5.523561 26 C 3.187113 2.502820 1.520209 2.534754 3.001414 27 C 3.557225 3.558731 2.529371 3.631771 3.688147 28 C 4.185280 4.691551 3.804255 4.784202 4.697724 29 C 4.494315 5.048776 4.347008 5.135726 5.138226 30 C 4.200980 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552471 33 H 1.080664 2.847656 3.526295 4.801460 5.821270 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080996 5.685926 5.840158 4.953271 5.697674 37 H 8.534423 6.468477 6.753687 6.299222 7.052524 38 H 9.997455 8.253910 8.482763 8.257869 8.857809 39 H 8.553764 7.242094 6.880418 7.045114 7.164646 40 H 6.797418 5.117048 4.578735 4.582205 4.736065 41 H 3.863147 3.802523 2.722930 3.875166 3.838192 42 H 5.318335 6.093920 5.431328 6.189490 6.109570 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728047 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988106 4.210845 2.772348 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768988 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577127 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758210 7.926015 7.030309 8.799316 7.104438 33 H 5.676931 7.564189 7.156226 11.192511 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647094 6.839885 42 H 7.644923 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639022 13.542159 9.826066 44 H 3.359463 5.080248 4.953295 9.799772 6.063465 45 H 2.558973 3.872416 3.486079 8.044669 4.415515 46 H 2.756285 4.797810 4.168874 8.518047 5.050299 47 H 2.702954 4.532693 4.421026 9.433053 5.596886 48 H 3.435156 5.726855 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849507 6.649630 27 C 8.627090 9.520718 9.268772 8.057577 6.989297 28 C 10.013388 10.905027 10.627664 9.395688 8.354498 29 C 10.780254 11.773028 11.622379 10.444193 9.319614 30 C 10.267462 11.363590 11.376932 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824023 32 H 7.864000 8.295887 8.019389 7.269300 6.781709 33 H 9.012495 9.970223 10.029820 9.139171 8.090588 34 H 5.029988 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568086 7.305827 6.341269 42 H 11.858825 12.839140 12.658992 11.460997 10.359970 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009045 8.164353 8.485001 7.726750 6.498027 45 H 5.334282 6.431835 6.740008 6.042421 4.861750 46 H 6.414794 7.393735 7.255769 6.089323 4.861995 47 H 6.811160 7.960483 8.092411 7.110143 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412853 6.188461 6.973884 7.048306 33 H 3.029080 3.507941 3.875433 3.858529 3.417130 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019007 9.199507 37 H 8.272389 9.073485 10.446862 11.099643 10.461893 38 H 9.975339 10.539760 11.925055 12.764332 12.310597 39 H 8.075393 8.097070 9.379263 10.520256 10.510312 40 H 5.840385 6.067560 7.410613 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030721 45 H 3.453170 4.465141 5.683976 6.108592 5.413742 46 H 3.330046 3.685515 4.786140 5.491308 5.257802 47 H 4.009231 4.748973 5.679652 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984714 4.935545 0.000000 35 H 2.822147 7.099984 4.714203 3.478506 0.000000 36 H 7.829289 8.731042 8.488440 5.171716 5.219331 37 H 9.082432 8.324438 9.186744 5.558879 6.815407 38 H 10.966875 9.044758 10.806489 6.942936 8.936761 39 H 9.374389 7.322405 9.420320 4.961575 8.060691 40 H 7.073831 6.434518 7.515125 2.703133 5.604241 41 H 3.371245 5.057994 4.092958 3.176184 4.531398 42 H 3.392061 7.731092 4.620592 6.934214 6.071461 43 H 2.137768 7.852803 3.940823 6.552823 4.572770 44 H 2.797187 5.163290 2.684554 3.641789 2.565134 45 H 4.096345 4.613387 3.793156 2.552761 3.055517 46 H 4.260151 7.309916 6.158294 2.615798 3.063792 47 H 4.433395 8.529696 6.745953 3.862675 2.517371 48 H 3.079701 7.765098 5.621463 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732155 9.991805 7.243500 5.377661 42 H 11.087140 12.184167 13.834925 11.494832 9.443025 43 H 9.714823 11.114492 13.068575 11.478646 9.188315 44 H 5.966176 7.011658 8.965329 8.253348 6.074635 45 H 4.771190 5.428201 7.243903 6.627311 4.575076 46 H 5.814044 6.860936 8.424835 6.308789 3.967864 47 H 5.432711 7.011889 8.900536 7.515445 5.117084 48 H 6.732089 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539717 7.164217 6.067572 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925782 6.014494 4.911584 4.844833 48 H 3.563053 5.188493 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716204342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172145427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000013 -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 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1434 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000203 -0.000003062 -0.000001868 2 9 -0.000000495 -0.000001617 -0.000000976 3 9 0.000002178 0.000002633 0.000001260 4 8 0.000000634 0.000000811 0.000000219 5 7 -0.000002273 0.000001116 0.000000986 6 7 -0.000001994 0.000001042 0.000001056 7 7 -0.000002954 0.000002314 0.000002074 8 7 0.000000392 -0.000000938 -0.000000699 9 7 0.000000126 0.000001941 0.000001230 10 6 -0.000002719 0.000002398 0.000002043 11 6 -0.000002270 0.000000748 0.000000876 12 6 -0.000001479 -0.000000377 0.000000077 13 6 0.000000229 -0.000000071 -0.000000158 14 6 0.000000740 -0.000001308 -0.000000933 15 6 0.000002307 -0.000001065 -0.000001075 16 6 0.000000326 -0.000001632 -0.000001117 17 6 -0.000000433 -0.000002499 -0.000001624 18 6 0.000000029 -0.000001380 -0.000000814 19 6 -0.000000027 0.000001489 0.000000732 20 6 0.000000037 -0.000000689 -0.000000404 21 6 -0.000000709 -0.000001038 -0.000000582 22 6 -0.000000465 -0.000000491 -0.000000195 23 6 0.000000067 0.000000667 0.000000525 24 6 0.000000762 0.000001075 0.000000676 25 6 0.000000793 0.000000358 0.000000108 26 6 0.000000533 0.000000212 0.000000082 27 6 0.000001222 0.000001253 0.000000572 28 6 0.000001351 0.000001608 0.000000853 29 6 0.000001152 0.000000874 0.000000318 30 6 0.000000503 -0.000000230 -0.000000219 31 6 0.000000105 -0.000000470 -0.000000325 32 1 -0.000002996 0.000003062 0.000002495 33 1 -0.000002290 0.000000695 0.000000881 34 1 0.000000604 0.000000365 0.000000282 35 1 0.000000326 -0.000001977 -0.000001333 36 1 -0.000000661 -0.000003160 -0.000001866 37 1 -0.000001308 -0.000001867 -0.000000977 38 1 -0.000001242 -0.000000675 -0.000000239 39 1 0.000001342 0.000001919 0.000000972 40 1 0.000001308 0.000000710 0.000000179 41 1 0.000001455 0.000001844 0.000000924 42 1 0.000001362 0.000001156 0.000000504 43 1 0.000000144 -0.000000806 -0.000000539 44 1 -0.000001830 -0.000001025 -0.000000348 45 1 -0.000001715 -0.000000588 -0.000000046 46 1 0.000002714 -0.000000430 -0.000000769 47 1 0.000002721 -0.000001941 -0.000001731 48 1 0.000002601 -0.000000952 -0.000001086 ------------------------------------------------------------------- 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 0.000000254 RMS 0.000000053 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= 1.32D-11 DEPred=-1.10D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-6.20231738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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 0.000024 0.000004 NO Predicted change in Energy=-1.603730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706142 2 9 0 -2.014573 10.796672 2.824238 3 9 0 2.463419 9.476743 0.054011 4 8 0 1.049185 8.394198 4.507040 5 7 0 1.083133 11.159731 5.095707 6 7 0 2.108411 10.875179 5.925179 7 7 0 2.701492 12.489259 4.454480 8 7 0 -0.529409 7.361503 6.476529 9 7 0 3.815038 4.264632 11.912755 10 6 0 3.051151 11.699309 5.502491 11 6 0 1.454725 12.114446 4.224616 12 6 0 -0.144500 10.404035 5.144511 13 6 0 -0.084152 9.167633 4.204679 14 6 0 -1.387671 8.321920 4.372472 15 6 0 -1.376571 7.099658 3.447253 16 6 0 -1.519660 7.874141 5.799959 17 6 0 -2.201429 7.296652 8.061840 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736811 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089837 6.417469 10.052389 22 6 0 0.857303 5.853096 10.892014 23 6 0 2.034603 5.316315 10.349437 24 6 0 2.251947 5.351318 8.964666 25 6 0 1.295232 5.914998 8.134223 26 6 0 0.062677 9.644583 2.768714 27 6 0 1.203457 9.323690 2.033176 28 6 0 1.350297 9.800760 0.738578 29 6 0 0.393822 10.599939 0.128343 30 6 0 -0.749689 10.926430 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024244 11.735321 5.973436 33 1 0 0.793838 12.501173 3.462051 34 1 0 0.850299 7.942211 5.352177 35 1 0 -2.242558 8.956602 4.125284 36 1 0 -2.739556 7.104314 8.979504 37 1 0 -0.985687 6.852015 10.484584 38 1 0 0.697521 5.832681 11.965099 39 1 0 3.163961 4.934985 8.549188 40 1 0 1.454671 5.937257 7.061541 41 1 0 1.972487 8.706369 2.480786 42 1 0 0.542986 10.955986 -0.885293 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974826 11.057145 4.873914 45 1 0 -0.276663 10.078842 6.177622 46 1 0 -0.498250 6.482898 3.650943 47 1 0 -2.273617 6.494573 3.601253 48 1 0 -1.346436 7.412661 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414145 3.858389 5.491478 2.827694 0.000000 6 N 5.917576 5.159555 6.045848 3.047679 1.349144 7 N 7.604050 5.269138 5.338170 4.416152 2.190412 8 N 2.553796 5.229276 7.394593 2.727142 4.351264 9 N 9.344871 12.619550 13.023932 8.918961 10.073621 10 C 7.198124 5.800807 5.913642 3.990307 2.080797 11 C 6.559095 3.966562 5.036753 3.752928 1.344753 12 C 4.052490 3.005828 5.794334 2.422953 1.442408 13 C 4.016689 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900307 2.441640 3.831594 15 C 3.744797 3.803039 5.648907 2.946740 5.025111 16 C 1.735309 4.200124 7.172808 2.922511 4.250365 17 C 1.714951 6.302184 9.520448 4.940415 5.874493 18 C 2.541750 6.310322 8.754661 4.026179 5.293016 19 C 8.184144 11.505255 12.134856 7.886119 9.076862 20 C 3.979980 7.583738 9.424504 4.683722 5.987632 21 C 4.700483 8.667652 10.763170 5.996309 6.959425 22 C 6.075093 9.888156 11.540050 6.874730 7.861842 23 C 6.759627 10.151787 11.112554 6.676677 7.915333 24 C 6.290318 9.249861 9.821590 5.529574 7.076202 25 C 4.973019 7.936088 8.907330 4.400389 6.065047 26 C 5.254781 2.375997 3.627857 2.357634 2.958360 27 C 6.423554 3.626454 2.351176 2.647217 3.572760 28 C 7.602479 4.082177 1.346351 4.033657 4.571952 29 C 7.848389 3.620348 2.355913 4.946492 5.046109 30 C 6.926491 2.346925 3.614112 4.796912 4.628830 31 C 5.593849 1.355670 4.073099 3.684499 3.622579 32 H 7.992792 6.875015 6.525101 4.707908 3.122795 33 H 6.729536 3.346536 4.852774 4.245521 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236112 35 H 2.858916 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214320 10.600179 6.001775 6.792882 37 H 4.426914 8.677547 11.295237 6.500005 7.202529 38 H 6.776696 10.749512 12.580604 7.893521 8.701420 39 H 7.115673 9.692866 9.658487 5.725155 7.416458 40 H 4.911194 7.321496 7.915240 3.567416 5.592565 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887210 4.508559 2.599714 5.991348 6.008796 43 H 7.368380 2.559783 4.514116 5.766953 5.365656 44 H 4.108950 2.313027 6.127860 3.364893 2.072417 45 H 3.472618 3.844580 6.735665 2.717856 2.046438 46 H 4.221858 4.646647 5.538278 2.603945 5.144014 47 H 3.518552 4.379373 6.626898 3.933197 5.938422 48 H 4.646045 3.475286 4.927550 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428093 6.389153 0.000000 9 N 9.080912 11.158420 7.616914 0.000000 10 C 1.321595 1.358164 5.708391 9.846290 0.000000 11 C 2.203407 1.322025 5.621242 11.238244 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268512 4.342282 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704365 6.833221 3.156383 10.327385 6.707125 16 C 4.710076 6.397480 1.304278 8.879968 5.967639 17 C 5.995490 8.000928 2.305009 7.760191 7.315959 18 C 5.206150 7.320042 1.376169 6.856137 6.510294 19 C 8.151399 10.288457 6.471240 1.163345 9.003702 20 C 5.573504 7.803292 2.454856 5.389480 6.795822 21 C 6.460444 8.717496 3.724406 4.831534 7.646255 22 C 7.173287 9.427701 4.867728 3.509034 8.248523 23 C 7.104962 9.308404 5.075074 2.592286 8.078916 24 C 6.306515 8.455417 4.238823 3.509325 7.274777 25 C 5.490404 7.664136 2.858259 4.832229 6.592991 26 C 3.957609 4.230524 4.394417 11.253335 4.541631 27 C 4.286461 4.257657 5.157168 11.402653 4.592787 28 C 5.350696 4.781388 6.512092 12.711644 5.402986 29 C 6.051354 5.254553 7.186048 13.809895 6.095202 30 C 5.823446 5.228173 6.663108 13.695450 6.055945 31 C 4.846467 4.735922 5.331369 12.482959 5.329572 32 H 2.100616 2.150656 6.333968 9.546228 1.081664 33 H 3.230938 2.150396 6.103627 12.181242 3.146720 34 H 3.242450 4.990833 1.872160 8.084272 4.356849 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859382 8.892608 3.348997 7.722076 8.169204 37 H 6.822571 9.040794 4.065990 5.637480 8.038257 38 H 7.993624 10.234028 5.828127 3.490047 9.040033 39 H 6.579173 8.605090 4.881075 3.490967 7.419648 40 H 5.108990 7.161010 2.511433 5.648299 6.179048 41 H 4.072599 4.328645 4.902460 10.587070 4.387700 42 H 6.988535 5.960138 8.262370 14.807787 6.902696 43 H 6.628551 5.918222 7.425753 14.614153 6.840084 44 H 3.262610 3.967643 4.052719 10.891570 4.125043 45 H 2.527145 4.201040 2.745388 9.134484 3.762454 46 H 5.590972 6.852765 2.959198 9.580328 6.575517 47 H 6.617591 7.836833 3.472900 10.541604 7.684864 48 H 6.029047 6.810066 4.157567 11.271055 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324492 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732610 4.781330 3.914692 4.691866 18 C 6.619177 4.331635 4.226596 3.661970 4.345315 19 C 10.280056 8.883221 8.850711 8.889015 9.228087 20 C 7.320541 5.299245 5.225585 4.916118 5.463734 21 C 8.294827 6.323208 6.462131 6.129662 6.763792 22 C 9.166003 7.399220 7.522828 7.323895 7.872012 23 C 9.168658 7.597674 7.555119 7.514635 7.902946 24 C 8.297201 6.772481 6.532924 6.569593 6.831155 25 C 7.331004 5.582353 5.284283 5.209800 5.523552 26 C 3.187110 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631775 3.688153 28 C 4.185272 4.691546 3.804254 4.784205 4.697732 29 C 4.494296 5.048773 4.347008 5.135729 5.138232 30 C 4.200955 4.366715 3.844401 4.425721 4.666323 31 C 3.552297 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595698 7.552469 33 H 1.080664 2.847654 3.526308 4.801459 5.821277 34 H 4.363974 2.663330 1.921356 2.472350 3.049193 35 H 4.863306 2.745129 2.170150 1.093048 2.158217 36 H 8.080989 5.685917 5.840155 4.953272 5.697679 37 H 8.534401 6.468448 6.753670 6.299216 7.052527 38 H 9.997450 8.253890 8.482749 8.257864 8.857809 39 H 8.553834 7.242117 6.880430 7.045115 7.164634 40 H 6.797486 5.117076 4.578752 4.582207 4.736051 41 H 3.863160 3.802517 2.722929 3.875170 3.838199 42 H 5.318314 6.093916 5.431328 6.189493 6.109576 43 H 4.864500 5.049447 4.694522 5.099555 5.379722 44 H 2.728038 1.090511 2.193497 2.811288 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988117 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202176 6.705159 27 C 4.868799 7.214354 6.516002 10.419259 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977048 8.524010 12.809451 9.495016 30 C 5.864771 8.201850 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406489 7.713096 32 H 6.758231 7.926047 7.030350 8.799389 7.104491 33 H 5.676928 7.564173 7.156227 11.192539 8.008408 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673438 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647087 6.839882 42 H 7.644925 10.048568 9.603978 13.824587 10.567637 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359452 5.080229 4.953282 9.799768 6.063456 45 H 2.558979 3.872413 3.486077 8.044665 4.415513 46 H 2.756285 4.797814 4.168873 8.518038 5.050296 47 H 2.702955 4.532701 4.421028 9.433047 5.596885 48 H 3.435156 5.726858 5.396925 10.189356 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968026 8.999711 8.949288 7.849512 6.649637 27 C 8.627079 9.520706 9.268768 8.057581 6.989304 28 C 10.013376 10.905015 10.627659 9.395692 8.354504 29 C 10.780244 11.773018 11.622376 10.444197 9.319620 30 C 10.267452 11.363581 11.376929 10.291427 9.073736 31 C 8.911873 10.034646 10.110800 9.076654 7.824029 32 H 7.864037 8.295933 8.019458 7.269388 6.781790 33 H 9.012485 9.970221 10.029844 9.139217 8.090630 34 H 5.029979 5.920663 5.768060 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951735 8.568080 7.305831 6.341276 42 H 11.858814 12.839129 12.658988 11.461001 10.359976 43 H 11.003260 12.152268 12.248428 11.207983 9.956725 44 H 7.009022 8.164334 8.484995 7.726757 6.498034 45 H 5.334264 6.431820 6.740004 6.042430 4.861763 46 H 6.414794 7.393732 7.255762 6.089311 4.861983 47 H 6.811166 7.960487 8.092406 7.110131 5.798310 48 H 7.818126 8.910501 8.888984 7.764516 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507762 5.412805 6.188397 6.973821 7.048255 33 H 3.029096 3.507973 3.875459 3.858538 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761831 4.048047 5.009091 5.062272 4.101934 36 H 7.271821 8.290021 9.587001 10.019007 9.199506 37 H 8.272372 9.073467 10.446844 11.099626 10.461876 38 H 9.975325 10.539744 11.925038 12.764316 12.310583 39 H 8.075404 8.097081 9.379274 10.520267 10.510322 40 H 5.840400 6.067577 7.410628 8.422306 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465135 5.683971 6.108590 5.413744 46 H 3.330048 3.685522 4.786148 5.491314 5.257804 47 H 4.009233 4.748979 5.679660 6.002529 5.433625 48 H 2.665101 3.207616 3.966974 4.283604 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364383 0.000000 33 H 2.966279 4.162824 0.000000 34 H 4.428310 4.984734 4.935575 0.000000 35 H 2.822147 7.099982 4.714187 3.478508 0.000000 36 H 7.829287 8.731075 8.488419 5.171715 5.219332 37 H 9.082416 8.324455 9.186711 5.558865 6.815401 38 H 10.966862 9.044793 10.806474 6.942924 8.936758 39 H 9.374399 7.322511 9.420385 4.961585 8.060693 40 H 7.073844 6.434612 7.515187 2.703153 5.604244 41 H 3.371245 5.057950 4.092998 3.176182 4.531401 42 H 3.392061 7.731021 4.620598 6.934213 6.071464 43 H 2.137768 7.852753 3.940802 6.552824 4.572770 44 H 2.797191 5.163291 2.684539 3.641789 2.565126 45 H 4.096349 4.613395 3.793150 2.552761 3.055528 46 H 4.260152 7.309917 6.158312 2.615794 3.063792 47 H 4.433395 8.529698 6.745954 3.862673 2.517371 48 H 3.079701 7.765083 5.621470 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732136 9.991787 7.243511 5.377679 42 H 11.087140 12.184150 13.834909 11.494842 9.443039 43 H 9.714821 11.114476 13.068562 11.478657 9.188327 44 H 5.966155 7.011622 8.965303 8.253365 6.074654 45 H 4.771185 5.428172 7.243881 6.627329 4.575102 46 H 5.814049 6.860939 8.424834 6.308774 3.967846 47 H 5.432722 7.011902 8.900544 7.515426 5.117062 48 H 6.732094 8.111674 9.907495 8.018151 5.634687 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539708 7.164214 6.067576 1.773178 0.000000 46 H 3.523867 6.455240 6.092840 4.758836 4.400456 47 H 4.917000 6.925789 6.014494 4.911576 4.844840 48 H 3.563061 5.188500 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718735486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174675990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000231 -0.000002957 -0.000001908 2 9 -0.000000521 -0.000001545 -0.000000855 3 9 0.000002037 0.000002650 0.000001350 4 8 0.000000619 0.000000682 0.000000558 5 7 -0.000001711 0.000000250 0.000000668 6 7 -0.000002581 0.000001835 0.000001621 7 7 -0.000002692 0.000002024 0.000001746 8 7 0.000000497 -0.000000834 -0.000000618 9 7 0.000000166 0.000001945 0.000001261 10 6 -0.000002696 0.000002187 0.000001813 11 6 -0.000002525 0.000001539 0.000001394 12 6 -0.000001357 -0.000000299 -0.000000009 13 6 -0.000000019 -0.000000278 -0.000000093 14 6 0.000000796 -0.000001264 -0.000000996 15 6 0.000002277 -0.000001244 -0.000001241 16 6 0.000000419 -0.000001613 -0.000001072 17 6 -0.000000279 -0.000002615 -0.000001488 18 6 -0.000000009 -0.000001407 -0.000000958 19 6 0.000000072 0.000001366 0.000000870 20 6 0.000000011 -0.000000671 -0.000000522 21 6 -0.000000676 -0.000001119 -0.000000455 22 6 -0.000000855 -0.000000306 -0.000000087 23 6 0.000000186 0.000000654 0.000000364 24 6 0.000000817 0.000001088 0.000000502 25 6 0.000000768 0.000000441 0.000000117 26 6 0.000000496 0.000000143 -0.000000044 27 6 0.000001101 0.000001282 0.000000636 28 6 0.000001619 0.000001575 0.000000602 29 6 0.000001095 0.000000868 0.000000400 30 6 0.000000385 -0.000000180 -0.000000203 31 6 0.000000240 -0.000000600 -0.000000427 32 1 -0.000002997 0.000003028 0.000002502 33 1 -0.000002287 0.000000703 0.000000853 34 1 0.000000482 0.000000575 0.000000057 35 1 0.000000395 -0.000001985 -0.000001317 36 1 -0.000000758 -0.000003136 -0.000001897 37 1 -0.000001297 -0.000001922 -0.000000970 38 1 -0.000001243 -0.000000709 -0.000000215 39 1 0.000001386 0.000001932 0.000000962 40 1 0.000001343 0.000000689 0.000000235 41 1 0.000001460 0.000001855 0.000000902 42 1 0.000001378 0.000001159 0.000000469 43 1 0.000000175 -0.000000801 -0.000000546 44 1 -0.000001826 -0.000001020 -0.000000265 45 1 -0.000001693 -0.000000690 -0.000000147 46 1 0.000002704 -0.000000422 -0.000000759 47 1 0.000002735 -0.000001900 -0.000001714 48 1 0.000002592 -0.000000955 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 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 0.000000256 RMS 0.000000056 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.86D-11 DEPred=-1.60D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.72095674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 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1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 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-0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.732233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476727 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095716 6 7 0 2.108396 10.875176 5.925219 7 7 0 2.701530 12.489221 4.454503 8 7 0 -0.529407 7.361512 6.476527 9 7 0 3.815045 4.264653 11.912758 10 6 0 3.051156 11.699285 5.502536 11 6 0 1.454763 12.114421 4.224619 12 6 0 -0.144501 10.404040 5.144506 13 6 0 -0.084156 9.167638 4.204674 14 6 0 -1.387673 8.321925 4.372469 15 6 0 -1.376577 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799957 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736828 11.211174 20 6 0 0.111806 6.450762 8.664152 21 6 0 -0.089848 6.417449 10.052384 22 6 0 0.857294 5.853080 10.892010 23 6 0 2.034609 5.316328 10.349438 24 6 0 2.251966 5.351356 8.964669 25 6 0 1.295250 5.915032 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323684 2.033164 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393804 10.599932 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024239 11.735293 5.973502 33 1 0 0.793897 12.501144 3.462034 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104303 8.979496 37 1 0 -0.985710 6.851971 10.484577 38 1 0 0.697501 5.832645 11.965093 39 1 0 3.163992 4.935045 8.549194 40 1 0 1.454700 5.937308 7.061545 41 1 0 1.972475 8.706362 2.480771 42 1 0 0.542964 10.955976 -0.885305 43 1 0 -1.530239 11.547967 0.425599 44 1 0 -0.974819 11.057158 4.873905 45 1 0 -0.276674 10.078845 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273623 6.494579 3.601254 48 1 0 -1.346445 7.412665 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491500 2.827683 0.000000 6 N 5.917559 5.159566 6.045908 3.047688 1.349144 7 N 7.604052 5.269164 5.338196 4.416126 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344871 12.619550 13.023941 8.918964 10.073597 10 C 7.198112 5.800827 5.913702 3.990298 2.080796 11 C 6.559107 3.966586 5.036756 3.752902 1.344753 12 C 4.052497 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250358 17 C 1.714952 6.302188 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886122 9.076839 20 C 3.979980 7.583739 9.424507 4.683724 5.987616 21 C 4.700482 8.667660 10.763183 5.996319 6.959427 22 C 6.075092 9.888162 11.540063 6.874739 7.861838 23 C 6.759628 10.151787 11.112561 6.676680 7.915311 24 C 6.290320 9.249856 9.821587 5.529567 7.076163 25 C 4.973021 7.936082 8.907324 4.400381 6.065007 26 C 5.254782 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033660 4.571973 29 C 7.848387 3.620348 2.355913 4.946494 5.046132 30 C 6.926491 2.346925 3.614112 4.796913 4.628851 31 C 5.593851 1.355670 4.073099 3.684500 3.622595 32 H 7.992772 6.875036 6.525180 4.707904 3.122795 33 H 6.729562 3.346563 4.852739 4.245486 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236095 35 H 2.858916 2.265076 6.244356 3.361191 4.105575 36 H 2.451071 7.214323 10.600179 6.001777 6.792880 37 H 4.426912 8.677561 11.295256 6.500022 7.202548 38 H 6.776694 10.749522 12.580623 7.893535 8.701426 39 H 7.115675 9.692855 9.658477 5.725141 7.416405 40 H 4.911198 7.321485 7.915224 3.567394 5.592509 41 H 6.561699 4.514862 2.593015 2.248479 3.694297 42 H 8.887207 4.508560 2.599714 5.991350 6.008820 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108971 2.313021 6.127859 3.364892 2.072418 45 H 3.472616 3.844569 6.735674 2.717858 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518542 4.379378 6.626886 3.933199 5.938421 48 H 4.646040 3.475292 4.927538 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428067 6.389126 0.000000 9 N 9.080876 11.158360 7.616916 0.000000 10 C 1.321595 1.358164 5.708360 9.846230 0.000000 11 C 2.203407 1.322025 5.621225 11.238206 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690942 15 C 5.704373 6.833217 3.156387 10.327392 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995465 8.000918 2.305009 7.760191 7.315935 18 C 5.206121 7.320018 1.376169 6.856137 6.510261 19 C 8.151361 10.288401 6.471241 1.163345 9.003643 20 C 5.573470 7.803256 2.454857 5.389480 6.795778 21 C 6.460425 8.717481 3.724408 4.831533 7.646229 22 C 7.173264 9.427676 4.867730 3.509034 8.248490 23 C 7.104924 9.308353 5.075075 2.592286 8.078859 24 C 6.306462 8.455343 4.238822 3.509326 7.274701 25 C 5.490350 7.664068 2.858258 4.832229 6.592919 26 C 3.957640 4.230537 4.394417 11.253339 4.541658 27 C 4.286509 4.257671 5.157167 11.402660 4.592827 28 C 5.350750 4.781417 6.512091 12.711651 5.403040 29 C 6.051403 5.254595 7.186047 13.809901 6.095257 30 C 5.823484 5.228214 6.663108 13.695454 6.055991 31 C 4.846495 4.735951 5.331370 12.482962 5.329605 32 H 2.100616 2.150657 6.333931 9.546151 1.081664 33 H 3.230938 2.150396 6.103616 12.181210 3.146720 34 H 3.242442 4.990801 1.872158 8.084276 4.356826 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859356 8.892602 3.348997 7.722077 8.169180 37 H 6.822567 9.040803 4.065994 5.637479 8.038251 38 H 7.993611 10.234016 5.828129 3.490046 9.040011 39 H 6.579110 8.604994 4.881074 3.490969 7.419555 40 H 5.108923 7.160923 2.511430 5.648299 6.178961 41 H 4.072647 4.328645 4.902459 10.587079 4.387734 42 H 6.988587 5.960185 8.262369 14.807794 6.902757 43 H 6.628585 5.918269 7.425753 14.614156 6.840129 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852752 2.959202 9.580337 6.575515 47 H 6.617593 7.836831 3.472904 10.541611 7.684863 48 H 6.029063 6.810070 4.157570 11.271063 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811075 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331638 4.226599 3.661970 4.345315 19 C 10.280021 8.883220 8.850714 8.889018 9.228094 20 C 7.320521 5.299247 5.225587 4.916119 5.463736 21 C 8.294827 6.323224 6.462142 6.129666 6.763791 22 C 9.165995 7.399233 7.522838 7.323898 7.872013 23 C 9.168626 7.597674 7.555122 7.514638 7.902952 24 C 8.297148 6.772468 6.532919 6.569593 6.831164 25 C 7.330955 5.582338 5.284276 5.209800 5.523561 26 C 3.187114 2.502820 1.520209 2.534754 3.001414 27 C 3.557225 3.558732 2.529371 3.631771 3.688146 28 C 4.185280 4.691551 3.804255 4.784202 4.697724 29 C 4.494316 5.048776 4.347008 5.135726 5.138226 30 C 4.200982 4.366716 3.844401 4.425720 4.666320 31 C 3.552318 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801460 5.821270 34 H 4.363946 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685926 5.840158 4.953271 5.697674 37 H 8.534422 6.468477 6.753687 6.299222 7.052524 38 H 9.997454 8.253910 8.482763 8.257869 8.857808 39 H 8.553762 7.242094 6.880418 7.045114 7.164646 40 H 6.797417 5.117048 4.578735 4.582206 4.736065 41 H 3.863147 3.802523 2.722930 3.875166 3.838191 42 H 5.318336 6.093920 5.431328 6.189490 6.109570 43 H 4.864531 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148572 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406492 7.713098 32 H 6.758209 7.926012 7.030307 8.799314 7.104435 33 H 5.676931 7.564189 7.156226 11.192510 8.008396 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765633 8.639022 13.542160 9.826066 44 H 3.359463 5.080248 4.953295 9.799772 6.063465 45 H 2.558972 3.872415 3.486078 8.044669 4.415515 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532693 4.421026 9.433053 5.596886 48 H 3.435156 5.726855 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849508 6.649631 27 C 8.627091 9.520718 9.268773 8.057577 6.989298 28 C 10.013388 10.905027 10.627665 9.395689 8.354498 29 C 10.780255 11.773029 11.622380 10.444193 9.319615 30 C 10.267462 11.363591 11.376932 10.291423 9.073731 31 C 8.911882 10.034655 10.110803 9.076649 7.824023 32 H 7.863997 8.295884 8.019386 7.269297 6.781707 33 H 9.012495 9.970222 10.029820 9.139170 8.090587 34 H 5.029988 5.920672 5.768064 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568086 7.305827 6.341269 42 H 11.858825 12.839140 12.658993 11.460997 10.359970 43 H 11.003269 12.152277 12.248430 11.207979 9.956719 44 H 7.009045 8.164353 8.485001 7.726750 6.498027 45 H 5.334282 6.431835 6.740008 6.042421 4.861750 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412856 6.188465 6.973888 7.048308 33 H 3.029080 3.507940 3.875432 3.858529 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019007 9.199507 37 H 8.272390 9.073486 10.446862 11.099643 10.461893 38 H 9.975339 10.539760 11.925055 12.764332 12.310597 39 H 8.075393 8.097070 9.379264 10.520256 10.510312 40 H 5.840385 6.067560 7.410613 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786140 5.491309 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364420 0.000000 33 H 2.966288 4.162825 0.000000 34 H 4.428309 4.984713 4.935544 0.000000 35 H 2.822147 7.099984 4.714204 3.478505 0.000000 36 H 7.829289 8.731039 8.488440 5.171716 5.219331 37 H 9.082433 8.324435 9.186744 5.558879 6.815407 38 H 10.966876 9.044755 10.806488 6.942936 8.936761 39 H 9.374389 7.322403 9.420318 4.961575 8.060691 40 H 7.073831 6.434516 7.515124 2.703133 5.604241 41 H 3.371245 5.057997 4.092957 3.176184 4.531398 42 H 3.392061 7.731096 4.620592 6.934214 6.071461 43 H 2.137768 7.852805 3.940824 6.552823 4.572770 44 H 2.797187 5.163289 2.684555 3.641789 2.565134 45 H 4.096345 4.613386 3.793157 2.552760 3.055517 46 H 4.260152 7.309916 6.158294 2.615798 3.063792 47 H 4.433395 8.529696 6.745953 3.862674 2.517371 48 H 3.079702 7.765099 5.621463 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732155 9.991805 7.243500 5.377661 42 H 11.087140 12.184167 13.834925 11.494832 9.443025 43 H 9.714822 11.114492 13.068575 11.478647 9.188315 44 H 5.966176 7.011658 8.965329 8.253348 6.074635 45 H 4.771189 5.428201 7.243903 6.627311 4.575076 46 H 5.814044 6.860936 8.424834 6.308789 3.967864 47 H 5.432711 7.011889 8.900536 7.515444 5.117084 48 H 6.732089 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400454 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716177909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172119031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3027 2457. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000234 -0.000003061 -0.000001879 2 9 -0.000000471 -0.000001624 -0.000000990 3 9 0.000002204 0.000002625 0.000001239 4 8 0.000000637 0.000000826 0.000000190 5 7 -0.000002295 0.000001218 0.000000942 6 7 -0.000001925 0.000001036 0.000000995 7 7 -0.000003003 0.000002384 0.000001923 8 7 0.000000317 -0.000000936 -0.000000663 9 7 0.000000068 0.000001971 0.000001178 10 6 -0.000002761 0.000002294 0.000002233 11 6 -0.000002276 0.000000663 0.000000930 12 6 -0.000001472 -0.000000403 0.000000071 13 6 0.000000250 -0.000000035 -0.000000183 14 6 0.000000724 -0.000001301 -0.000000927 15 6 0.000002311 -0.000001038 -0.000001051 16 6 0.000000369 -0.000001669 -0.000001113 17 6 -0.000000424 -0.000002501 -0.000001624 18 6 0.000000092 -0.000001384 -0.000000844 19 6 0.000000193 0.000001368 0.000000919 20 6 0.000000029 -0.000000689 -0.000000390 21 6 -0.000000714 -0.000001024 -0.000000662 22 6 -0.000000529 -0.000000466 -0.000000166 23 6 -0.000000046 0.000000727 0.000000468 24 6 0.000000759 0.000001092 0.000000552 25 6 0.000000742 0.000000376 0.000000122 26 6 0.000000526 0.000000222 0.000000094 27 6 0.000001230 0.000001250 0.000000570 28 6 0.000001307 0.000001610 0.000000895 29 6 0.000001164 0.000000876 0.000000293 30 6 0.000000511 -0.000000233 -0.000000214 31 6 0.000000084 -0.000000466 -0.000000295 32 1 -0.000002972 0.000003087 0.000002488 33 1 -0.000002261 0.000000687 0.000000895 34 1 0.000000629 0.000000334 0.000000316 35 1 0.000000318 -0.000001978 -0.000001335 36 1 -0.000000656 -0.000003165 -0.000001856 37 1 -0.000001306 -0.000001875 -0.000000971 38 1 -0.000001231 -0.000000690 -0.000000219 39 1 0.000001370 0.000001912 0.000000987 40 1 0.000001316 0.000000717 0.000000188 41 1 0.000001454 0.000001843 0.000000922 42 1 0.000001358 0.000001155 0.000000508 43 1 0.000000140 -0.000000804 -0.000000539 44 1 -0.000001839 -0.000001023 -0.000000362 45 1 -0.000001720 -0.000000573 -0.000000042 46 1 0.000002713 -0.000000431 -0.000000772 47 1 0.000002717 -0.000001951 -0.000001734 48 1 0.000002601 -0.000000954 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 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 0.000000267 RMS 0.000000056 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 4.09D-11 DEPred=-1.73D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-6.16412780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00001 0.00001 0.00850 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00001 -0.00001 -0.01007 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 -0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 -0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00001 0.00001 0.00670 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.304406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984133 6.706141 2 9 0 -2.014574 10.796674 2.824238 3 9 0 2.463415 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925186 7 7 0 2.701499 12.489252 4.454483 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264636 11.912755 10 6 0 3.051152 11.699305 5.502499 11 6 0 1.454732 12.114440 4.224615 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736814 11.211172 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251951 5.351326 8.964667 25 6 0 1.295236 5.915005 8.134223 26 6 0 0.062676 9.644583 2.768714 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894276 10.448267 2.144985 32 1 0 4.024243 11.735317 5.973448 33 1 0 0.793849 12.501166 3.462046 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739557 7.104310 8.979502 37 1 0 -0.985693 6.852004 10.484582 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163968 4.934999 8.549189 40 1 0 1.454677 5.937268 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542982 10.955983 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974825 11.057147 4.873913 45 1 0 -0.276664 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346438 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414146 3.858391 5.491482 2.827692 0.000000 6 N 5.917575 5.159557 6.045858 3.047680 1.349144 7 N 7.604051 5.269142 5.338174 4.416147 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619550 13.023932 8.918961 10.073617 10 C 7.198124 5.800810 5.913653 3.990305 2.080796 11 C 6.559099 3.966566 5.036752 3.752922 1.344753 12 C 4.052492 3.005828 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250364 17 C 1.714952 6.302185 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754660 4.026179 5.293015 19 C 8.184144 11.505255 12.134857 7.886119 9.076858 20 C 3.979980 7.583738 9.424504 4.683722 5.987630 21 C 4.700483 8.667654 10.763173 5.996311 6.959427 22 C 6.075093 9.888158 11.540052 6.874732 7.861842 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290318 9.249860 9.821589 5.529572 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065039 26 C 5.254781 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992790 6.875018 6.525116 4.707908 3.122795 33 H 6.729542 3.346540 4.852766 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792883 37 H 4.426914 8.677551 11.295241 6.500009 7.202535 38 H 6.776696 10.749514 12.580608 7.893524 8.701423 39 H 7.115673 9.692863 9.658483 5.725151 7.416446 40 H 4.911195 7.321494 7.915235 3.567410 5.592553 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887209 4.508559 2.599714 5.991348 6.008800 43 H 7.368380 2.559783 4.514116 5.766953 5.365659 44 H 4.108955 2.313026 6.127860 3.364893 2.072417 45 H 3.472619 3.844579 6.735667 2.717856 2.046437 46 H 4.221857 4.646647 5.538275 2.603945 5.144013 47 H 3.518549 4.379374 6.626895 3.933198 5.938422 48 H 4.646044 3.475287 4.927548 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428089 6.389149 0.000000 9 N 9.080906 11.158410 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846280 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430438 3.594993 3.343565 9.958882 3.466709 13 C 3.268514 4.342281 2.936266 9.932650 4.233655 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833220 3.156384 10.327387 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000927 2.305009 7.760191 7.315956 18 C 5.206145 7.320039 1.376169 6.856137 6.510289 19 C 8.151392 10.288448 6.471240 1.163345 9.003692 20 C 5.573499 7.803286 2.454856 5.389480 6.795815 21 C 6.460442 8.717495 3.724406 4.831534 7.646252 22 C 7.173284 9.427698 4.867728 3.509034 8.248519 23 C 7.104956 9.308396 5.075074 2.592286 8.078906 24 C 6.306504 8.455403 4.238822 3.509326 7.274763 25 C 5.490393 7.664123 2.858258 4.832229 6.592977 26 C 3.957614 4.230526 4.394417 11.253336 4.541636 27 C 4.286469 4.257660 5.157167 11.402653 4.592794 28 C 5.350705 4.781393 6.512092 12.711644 5.402996 29 C 6.051362 5.254560 7.186047 13.809895 6.095211 30 C 5.823453 5.228180 6.663108 13.695450 6.055953 31 C 4.846472 4.735926 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333962 9.546215 1.081664 33 H 3.230938 2.150396 6.103625 12.181236 3.146720 34 H 3.242448 4.990827 1.872160 8.084272 4.356845 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859379 8.892609 3.348997 7.722076 8.169201 37 H 6.822573 9.040799 4.065991 5.637480 8.038259 38 H 7.993624 10.234028 5.828127 3.490047 9.040032 39 H 6.579160 8.605071 4.881075 3.490968 7.419629 40 H 5.108976 7.160992 2.511432 5.648299 6.179031 41 H 4.072607 4.328645 4.902459 10.587071 4.387706 42 H 6.988544 5.960146 8.262369 14.807788 6.902706 43 H 6.628557 5.918230 7.425753 14.614154 6.840092 44 H 3.262609 3.967644 4.052721 10.891570 4.125042 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852763 2.959199 9.580330 6.575517 47 H 6.617592 7.836833 3.472901 10.541606 7.684864 48 H 6.029050 6.810066 4.157567 11.271057 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324489 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811077 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732612 4.781331 3.914692 4.691865 18 C 6.619175 4.331636 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225585 4.916118 5.463734 21 C 8.294829 6.323212 6.462133 6.129663 6.763791 22 C 9.166003 7.399223 7.522830 7.323896 7.872012 23 C 9.168652 7.597674 7.555120 7.514636 7.902948 24 C 8.297190 6.772478 6.532923 6.569593 6.831157 25 C 7.330994 5.582349 5.284281 5.209800 5.523554 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557225 3.558727 2.529371 3.631774 3.688152 28 C 4.185272 4.691547 3.804255 4.784205 4.697730 29 C 4.494298 5.048774 4.347008 5.135729 5.138230 30 C 4.200959 4.366715 3.844401 4.425721 4.666322 31 C 3.552300 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552470 33 H 1.080664 2.847655 3.526305 4.801458 5.821274 34 H 4.363968 2.663330 1.921356 2.472349 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080991 5.685920 5.840156 4.953272 5.697678 37 H 8.534407 6.468455 6.753674 6.299218 7.052526 38 H 9.997453 8.253895 8.482752 8.257865 8.857809 39 H 8.553819 7.242111 6.880427 7.045115 7.164637 40 H 6.797471 5.117069 4.578748 4.582207 4.736054 41 H 3.863156 3.802518 2.722929 3.875169 3.838198 42 H 5.318317 6.093917 5.431328 6.189493 6.109575 43 H 4.864504 5.049448 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172297 1.092948 48 H 5.768986 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044876 31 C 4.513985 6.830117 6.574569 11.406489 7.713096 32 H 6.758228 7.926042 7.030343 8.799377 7.104482 33 H 5.676928 7.564177 7.156227 11.192534 8.008406 34 H 2.412851 4.131836 3.108616 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110347 6.236387 9.647088 6.839882 42 H 7.644924 10.048568 9.603978 13.824588 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359454 5.080233 4.953285 9.799769 6.063457 45 H 2.558979 3.872414 3.486078 8.044665 4.415513 46 H 2.756285 4.797813 4.168873 8.518040 5.050296 47 H 2.702955 4.532698 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849511 6.649635 27 C 8.627081 9.520708 9.268768 8.057580 6.989302 28 C 10.013379 10.905017 10.627660 9.395690 8.354502 29 C 10.780246 11.773020 11.622376 10.444196 9.319618 30 C 10.267454 11.363583 11.376929 10.291426 9.073735 31 C 8.911875 10.034648 10.110801 9.076652 7.824027 32 H 7.864032 8.295926 8.019446 7.269371 6.781775 33 H 9.012488 9.970223 10.029840 9.139207 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951737 8.568081 7.305829 6.341273 42 H 11.858816 12.839131 12.658988 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009027 8.164338 8.484996 7.726755 6.498032 45 H 5.334268 6.431823 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089313 4.861986 47 H 6.811165 7.960486 8.092407 7.110134 5.798313 48 H 7.818126 8.910501 8.888985 7.764518 6.488350 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973833 7.048265 33 H 3.029091 3.507965 3.875452 3.858534 3.417122 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272376 9.073471 10.446848 11.099630 10.461880 38 H 9.975328 10.539747 11.925041 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465136 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009233 4.748978 5.679658 6.002528 5.433625 48 H 2.665101 3.207614 3.966972 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966279 4.162825 0.000000 34 H 4.428309 4.984731 4.935568 0.000000 35 H 2.822148 7.099983 4.714189 3.478508 0.000000 36 H 7.829287 8.731070 8.488424 5.171715 5.219332 37 H 9.082420 8.324455 9.186720 5.558868 6.815402 38 H 10.966865 9.044789 10.806479 6.942927 8.936758 39 H 9.374396 7.322490 9.420371 4.961582 8.060692 40 H 7.073841 6.434593 7.515173 2.703148 5.604243 41 H 3.371245 5.057959 4.092989 3.176182 4.531401 42 H 3.392061 7.731035 4.620595 6.934213 6.071464 43 H 2.137768 7.852762 3.940804 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055526 46 H 4.260151 7.309917 6.158307 2.615795 3.063792 47 H 4.433394 8.529698 6.745953 3.862673 2.517371 48 H 3.079701 7.765087 5.621467 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732140 9.991791 7.243508 5.377674 42 H 11.087140 12.184154 13.834912 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478654 9.188323 44 H 5.966160 7.011630 8.965309 8.253361 6.074649 45 H 4.771187 5.428179 7.243886 6.627324 4.575095 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432719 7.011899 8.900542 7.515430 5.117067 48 H 6.732093 8.111674 9.907496 8.018153 5.634689 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718452185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174392757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2924 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000194 -0.000002980 -0.000001874 2 9 -0.000000519 -0.000001550 -0.000000856 3 9 0.000002048 0.000002651 0.000001345 4 8 0.000000622 0.000000686 0.000000511 5 7 -0.000001856 0.000000182 0.000000639 6 7 -0.000002486 0.000001825 0.000001654 7 7 -0.000002628 0.000001909 0.000001814 8 7 0.000000545 -0.000000839 -0.000000635 9 7 0.000000163 0.000001944 0.000001259 10 6 -0.000002684 0.000002310 0.000001740 11 6 -0.000002455 0.000001634 0.000001447 12 6 -0.000001384 -0.000000352 -0.000000025 13 6 0.000000035 -0.000000268 -0.000000076 14 6 0.000000791 -0.000001287 -0.000000997 15 6 0.000002281 -0.000001218 -0.000001218 16 6 0.000000352 -0.000001596 -0.000001112 17 6 -0.000000329 -0.000002592 -0.000001514 18 6 -0.000000069 -0.000001408 -0.000000912 19 6 0.000000022 0.000001403 0.000000818 20 6 0.000000020 -0.000000676 -0.000000473 21 6 -0.000000688 -0.000001105 -0.000000470 22 6 -0.000000778 -0.000000346 -0.000000104 23 6 0.000000173 0.000000654 0.000000392 24 6 0.000000828 0.000001077 0.000000552 25 6 0.000000794 0.000000420 0.000000111 26 6 0.000000477 0.000000150 -0.000000034 27 6 0.000001146 0.000001276 0.000000598 28 6 0.000001590 0.000001577 0.000000634 29 6 0.000001091 0.000000873 0.000000400 30 6 0.000000417 -0.000000188 -0.000000219 31 6 0.000000203 -0.000000580 -0.000000433 32 1 -0.000003040 0.000003018 0.000002481 33 1 -0.000002326 0.000000713 0.000000827 34 1 0.000000488 0.000000549 0.000000091 35 1 0.000000384 -0.000001978 -0.000001321 36 1 -0.000000726 -0.000003138 -0.000001909 37 1 -0.000001293 -0.000001915 -0.000000974 38 1 -0.000001241 -0.000000704 -0.000000220 39 1 0.000001375 0.000001933 0.000000968 40 1 0.000001337 0.000000693 0.000000218 41 1 0.000001457 0.000001854 0.000000908 42 1 0.000001377 0.000001158 0.000000475 43 1 0.000000173 -0.000000804 -0.000000541 44 1 -0.000001832 -0.000001012 -0.000000284 45 1 -0.000001694 -0.000000671 -0.000000127 46 1 0.000002708 -0.000000425 -0.000000760 47 1 0.000002733 -0.000001904 -0.000001716 48 1 0.000002593 -0.000000952 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 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 0.000000282 RMS 0.000000053 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -5.46D-12 DEPred=-1.30D-11 R= 4.18D-01 Trust test= 4.18D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.93857582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.214683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476728 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083140 11.159723 5.095715 6 7 0 2.108396 10.875177 5.925217 7 7 0 2.701529 12.489222 4.454501 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051156 11.699286 5.502533 11 6 0 1.454761 12.114423 4.224619 12 6 0 -0.144501 10.404040 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387673 8.321924 4.372470 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874145 5.799958 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089847 6.417450 10.052384 22 6 0 0.857295 5.853080 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251966 5.351354 8.964669 25 6 0 1.295249 5.915030 8.134225 26 6 0 0.062671 9.644585 2.768708 27 6 0 1.203445 9.323685 2.033165 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599933 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024239 11.735294 5.973498 33 1 0 0.793894 12.501146 3.462035 34 1 0 0.850297 7.942220 5.352173 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104303 8.979497 37 1 0 -0.985709 6.851973 10.484578 38 1 0 0.697502 5.832647 11.965094 39 1 0 3.163990 4.935043 8.549193 40 1 0 1.454698 5.937306 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542966 10.955977 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974819 11.057157 4.873905 45 1 0 -0.276674 10.078845 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601254 48 1 0 -1.346444 7.412665 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858399 5.491498 2.827684 0.000000 6 N 5.917561 5.159565 6.045905 3.047687 1.349144 7 N 7.604052 5.269163 5.338194 4.416127 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344871 12.619550 13.023940 8.918964 10.073599 10 C 7.198113 5.800826 5.913698 3.990298 2.080796 11 C 6.559107 3.966584 5.036756 3.752903 1.344753 12 C 4.052497 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831594 15 C 3.744792 3.803044 5.648898 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134864 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959427 22 C 6.075093 9.888162 11.540062 6.874739 7.861839 23 C 6.759628 10.151787 11.112560 6.676679 7.915312 24 C 6.290320 9.249856 9.821587 5.529567 7.076165 25 C 4.973020 7.936082 8.907324 4.400381 6.065009 26 C 5.254782 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647219 3.572776 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946494 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992773 6.875034 6.525175 4.707904 3.122795 33 H 6.729561 3.346562 4.852741 4.245488 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214323 10.600179 6.001777 6.792881 37 H 4.426912 8.677561 11.295255 6.500021 7.202547 38 H 6.776694 10.749522 12.580622 7.893534 8.701426 39 H 7.115675 9.692855 9.658477 5.725141 7.416407 40 H 4.911197 7.321485 7.915224 3.567395 5.592511 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008819 43 H 7.368381 2.559783 4.514116 5.766954 5.365675 44 H 4.108971 2.313021 6.127859 3.364892 2.072418 45 H 3.472617 3.844570 6.735673 2.717858 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518542 4.379378 6.626887 3.933199 5.938421 48 H 4.646040 3.475291 4.927539 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080878 11.158363 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846233 0.000000 11 C 2.203407 1.322025 5.621226 11.238208 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704372 6.833217 3.156387 10.327392 6.707126 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995467 8.000919 2.305009 7.760191 7.315936 18 C 5.206123 7.320020 1.376169 6.856137 6.510263 19 C 8.151364 10.288404 6.471241 1.163345 9.003646 20 C 5.573472 7.803258 2.454857 5.389480 6.795780 21 C 6.460427 8.717482 3.724408 4.831533 7.646231 22 C 7.173266 9.427678 4.867730 3.509034 8.248492 23 C 7.104926 9.308355 5.075075 2.592286 8.078863 24 C 6.306465 8.455346 4.238822 3.509326 7.274705 25 C 5.490353 7.664071 2.858258 4.832229 6.592923 26 C 3.957638 4.230536 4.394417 11.253339 4.541656 27 C 4.286506 4.257670 5.157167 11.402659 4.592824 28 C 5.350747 4.781415 6.512092 12.711650 5.403037 29 C 6.051400 5.254592 7.186047 13.809900 6.095254 30 C 5.823482 5.228212 6.663108 13.695453 6.055989 31 C 4.846494 4.735949 5.331370 12.482962 5.329603 32 H 2.100616 2.150656 6.333933 9.546155 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990802 1.872158 8.084275 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859358 8.892602 3.348997 7.722077 8.169182 37 H 6.822567 9.040803 4.065994 5.637479 8.038252 38 H 7.993612 10.234018 5.828129 3.490046 9.040013 39 H 6.579113 8.604999 4.881074 3.490969 7.419559 40 H 5.108926 7.160927 2.511430 5.648299 6.178965 41 H 4.072645 4.328644 4.902459 10.587078 4.387732 42 H 6.988584 5.960181 8.262369 14.807793 6.902753 43 H 6.628583 5.918266 7.425753 14.614156 6.840127 44 H 3.262605 3.967649 4.052726 10.891574 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590980 6.852752 2.959202 9.580337 6.575514 47 H 6.617593 7.836830 3.472903 10.541610 7.684862 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811076 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619167 4.331638 4.226599 3.661971 4.345316 19 C 10.280023 8.883221 8.850714 8.889018 9.228093 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294827 6.323224 6.462142 6.129666 6.763791 22 C 9.165996 7.399232 7.522837 7.323898 7.872013 23 C 9.168628 7.597674 7.555122 7.514637 7.902952 24 C 8.297151 6.772469 6.532919 6.569593 6.831164 25 C 7.330957 5.582339 5.284276 5.209800 5.523561 26 C 3.187114 2.502820 1.520209 2.534754 3.001414 27 C 3.557225 3.558731 2.529371 3.631771 3.688147 28 C 4.185280 4.691551 3.804255 4.784202 4.697725 29 C 4.494315 5.048776 4.347008 5.135727 5.138226 30 C 4.200980 4.366716 3.844401 4.425720 4.666320 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595694 7.552471 33 H 1.080664 2.847656 3.526295 4.801460 5.821270 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685925 5.840158 4.953271 5.697674 37 H 8.534422 6.468476 6.753687 6.299222 7.052524 38 H 9.997455 8.253910 8.482762 8.257869 8.857808 39 H 8.553766 7.242095 6.880418 7.045114 7.164645 40 H 6.797420 5.117049 4.578736 4.582205 4.736064 41 H 3.863148 3.802523 2.722930 3.875166 3.838192 42 H 5.318335 6.093920 5.431328 6.189490 6.109570 43 H 4.864530 5.049448 4.694522 5.099555 5.379722 44 H 2.728047 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988106 4.210845 2.772348 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148572 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693170 29 C 6.577127 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713098 32 H 6.758210 7.926014 7.030309 8.799318 7.104438 33 H 5.676931 7.564188 7.156226 11.192511 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889232 7.110348 6.236388 9.647094 6.839885 42 H 7.644923 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359463 5.080247 4.953294 9.799773 6.063465 45 H 2.558973 3.872416 3.486079 8.044669 4.415515 46 H 2.756285 4.797811 4.168874 8.518046 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596886 48 H 3.435156 5.726855 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849508 6.649631 27 C 8.627090 9.520717 9.268772 8.057577 6.989298 28 C 10.013388 10.905027 10.627664 9.395688 8.354498 29 C 10.780254 11.773028 11.622380 10.444193 9.319615 30 C 10.267462 11.363590 11.376932 10.291423 9.073731 31 C 8.911882 10.034655 10.110803 9.076649 7.824023 32 H 7.863999 8.295887 8.019390 7.269302 6.781711 33 H 9.012495 9.970222 10.029821 9.139173 8.090589 34 H 5.029988 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568086 7.305827 6.341269 42 H 11.858825 12.839140 12.658992 11.460997 10.359970 43 H 11.003269 12.152276 12.248430 11.207979 9.956719 44 H 7.009044 8.164352 8.485001 7.726751 6.498028 45 H 5.334281 6.431835 6.740008 6.042422 4.861751 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188460 6.973884 7.048305 33 H 3.029081 3.507942 3.875433 3.858529 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019007 9.199507 37 H 8.272389 9.073485 10.446861 11.099643 10.461892 38 H 9.975339 10.539759 11.925055 12.764331 12.310597 39 H 8.075393 8.097070 9.379264 10.520257 10.510312 40 H 5.840385 6.067561 7.410613 8.422292 8.265239 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960105 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413742 46 H 3.330046 3.685515 4.786140 5.491309 5.257802 47 H 4.009231 4.748973 5.679652 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966287 4.162825 0.000000 34 H 4.428309 4.984714 4.935546 0.000000 35 H 2.822147 7.099984 4.714203 3.478506 0.000000 36 H 7.829289 8.731041 8.488439 5.171716 5.219331 37 H 9.082432 8.324437 9.186743 5.558878 6.815407 38 H 10.966875 9.044758 10.806488 6.942936 8.936761 39 H 9.374389 7.322408 9.420321 4.961575 8.060691 40 H 7.073832 6.434520 7.515127 2.703133 5.604241 41 H 3.371245 5.057994 4.092959 3.176184 4.531398 42 H 3.392061 7.731092 4.620592 6.934214 6.071461 43 H 2.137768 7.852802 3.940823 6.552823 4.572770 44 H 2.797187 5.163290 2.684554 3.641789 2.565134 45 H 4.096345 4.613387 3.793156 2.552761 3.055517 46 H 4.260151 7.309916 6.158295 2.615798 3.063792 47 H 4.433395 8.529695 6.745954 3.862674 2.517371 48 H 3.079701 7.765098 5.621464 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732154 9.991804 7.243500 5.377662 42 H 11.087140 12.184167 13.834924 11.494833 9.443026 43 H 9.714823 11.114492 13.068575 11.478647 9.188315 44 H 5.966175 7.011657 8.965329 8.253349 6.074636 45 H 4.771189 5.428200 7.243903 6.627312 4.575077 46 H 5.814045 6.860936 8.424834 6.308788 3.967863 47 H 5.432712 7.011890 8.900536 7.515444 5.117083 48 H 6.732089 8.111673 9.907497 8.018161 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539717 7.164217 6.067572 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400455 47 H 4.916992 6.925782 6.014494 4.911584 4.844833 48 H 3.563053 5.188493 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716210415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172151508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000013 -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 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000228 -0.000003061 -0.000001872 2 9 -0.000000497 -0.000001622 -0.000000977 3 9 0.000002176 0.000002632 0.000001259 4 8 0.000000632 0.000000818 0.000000220 5 7 -0.000002309 0.000001145 0.000001022 6 7 -0.000001989 0.000001016 0.000001002 7 7 -0.000002957 0.000002362 0.000002104 8 7 0.000000374 -0.000000959 -0.000000649 9 7 0.000000042 0.000001990 0.000001156 10 6 -0.000002717 0.000002395 0.000002049 11 6 -0.000002241 0.000000674 0.000000842 12 6 -0.000001479 -0.000000368 0.000000090 13 6 0.000000246 -0.000000060 -0.000000160 14 6 0.000000733 -0.000001307 -0.000000939 15 6 0.000002310 -0.000001065 -0.000001075 16 6 0.000000345 -0.000001630 -0.000001107 17 6 -0.000000397 -0.000002510 -0.000001621 18 6 0.000000064 -0.000001378 -0.000000838 19 6 0.000000410 0.000001232 0.000001113 20 6 0.000000031 -0.000000693 -0.000000388 21 6 -0.000000730 -0.000001014 -0.000000701 22 6 -0.000000722 -0.000000371 -0.000000101 23 6 -0.000000089 0.000000757 0.000000394 24 6 0.000000786 0.000001096 0.000000373 25 6 0.000000690 0.000000408 0.000000108 26 6 0.000000530 0.000000220 0.000000085 27 6 0.000001218 0.000001253 0.000000575 28 6 0.000001358 0.000001606 0.000000854 29 6 0.000001146 0.000000874 0.000000317 30 6 0.000000502 -0.000000231 -0.000000220 31 6 0.000000114 -0.000000468 -0.000000318 32 1 -0.000002994 0.000003066 0.000002496 33 1 -0.000002292 0.000000692 0.000000878 34 1 0.000000607 0.000000360 0.000000286 35 1 0.000000320 -0.000001975 -0.000001334 36 1 -0.000000660 -0.000003158 -0.000001872 37 1 -0.000001283 -0.000001881 -0.000000970 38 1 -0.000001212 -0.000000695 -0.000000185 39 1 0.000001396 0.000001890 0.000000993 40 1 0.000001321 0.000000703 0.000000206 41 1 0.000001455 0.000001843 0.000000924 42 1 0.000001362 0.000001156 0.000000502 43 1 0.000000144 -0.000000805 -0.000000539 44 1 -0.000001830 -0.000001027 -0.000000350 45 1 -0.000001719 -0.000000590 -0.000000048 46 1 0.000002712 -0.000000429 -0.000000769 47 1 0.000002719 -0.000001942 -0.000001731 48 1 0.000002601 -0.000000952 -0.000001086 ------------------------------------------------------------------- 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 0.000000314 RMS 0.000000058 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= 1.96D-11 DEPred=-1.21D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-7.37240205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.719325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984135 6.706142 2 9 0 -2.014574 10.796672 2.824238 3 9 0 2.463419 9.476744 0.054011 4 8 0 1.049186 8.394198 4.507040 5 7 0 1.083133 11.159731 5.095707 6 7 0 2.108411 10.875179 5.925179 7 7 0 2.701492 12.489259 4.454480 8 7 0 -0.529409 7.361503 6.476528 9 7 0 3.815038 4.264632 11.912755 10 6 0 3.051151 11.699310 5.502491 11 6 0 1.454725 12.114445 4.224615 12 6 0 -0.144500 10.404035 5.144511 13 6 0 -0.084153 9.167633 4.204679 14 6 0 -1.387671 8.321919 4.372471 15 6 0 -1.376571 7.099657 3.447253 16 6 0 -1.519660 7.874141 5.799959 17 6 0 -2.201429 7.296652 8.061840 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736810 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089837 6.417470 10.052388 22 6 0 0.857304 5.853096 10.892014 23 6 0 2.034603 5.316315 10.349437 24 6 0 2.251947 5.351317 8.964666 25 6 0 1.295231 5.914997 8.134222 26 6 0 0.062677 9.644583 2.768714 27 6 0 1.203457 9.323690 2.033176 28 6 0 1.350297 9.800760 0.738578 29 6 0 0.393822 10.599939 0.128343 30 6 0 -0.749689 10.926430 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024243 11.735322 5.973437 33 1 0 0.793838 12.501173 3.462051 34 1 0 0.850299 7.942211 5.352177 35 1 0 -2.242558 8.956602 4.125284 36 1 0 -2.739556 7.104314 8.979504 37 1 0 -0.985687 6.852016 10.484584 38 1 0 0.697522 5.832683 11.965099 39 1 0 3.163960 4.934983 8.549188 40 1 0 1.454670 5.937255 7.061541 41 1 0 1.972488 8.706369 2.480786 42 1 0 0.542986 10.955986 -0.885293 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974826 11.057144 4.873914 45 1 0 -0.276663 10.078841 6.177622 46 1 0 -0.498250 6.482898 3.650943 47 1 0 -2.273617 6.494573 3.601253 48 1 0 -1.346436 7.412661 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414144 3.858389 5.491478 2.827693 0.000000 6 N 5.917576 5.159555 6.045848 3.047679 1.349144 7 N 7.604049 5.269138 5.338170 4.416152 2.190412 8 N 2.553796 5.229276 7.394593 2.727142 4.351264 9 N 9.344871 12.619551 13.023932 8.918961 10.073621 10 C 7.198124 5.800807 5.913643 3.990307 2.080797 11 C 6.559095 3.966562 5.036753 3.752927 1.344753 12 C 4.052490 3.005828 5.794334 2.422953 1.442408 13 C 4.016689 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900307 2.441640 3.831594 15 C 3.744798 3.803039 5.648907 2.946740 5.025111 16 C 1.735309 4.200124 7.172808 2.922511 4.250365 17 C 1.714952 6.302184 9.520448 4.940415 5.874493 18 C 2.541750 6.310322 8.754661 4.026179 5.293016 19 C 8.184145 11.505255 12.134857 7.886119 9.076863 20 C 3.979980 7.583738 9.424504 4.683722 5.987632 21 C 4.700483 8.667651 10.763170 5.996308 6.959424 22 C 6.075093 9.888156 11.540049 6.874730 7.861841 23 C 6.759627 10.151787 11.112554 6.676677 7.915333 24 C 6.290318 9.249861 9.821591 5.529574 7.076202 25 C 4.973018 7.936088 8.907330 4.400390 6.065047 26 C 5.254781 2.375997 3.627857 2.357634 2.958360 27 C 6.423554 3.626454 2.351176 2.647217 3.572760 28 C 7.602479 4.082177 1.346351 4.033657 4.571952 29 C 7.848389 3.620348 2.355913 4.946492 5.046109 30 C 6.926491 2.346925 3.614112 4.796912 4.628830 31 C 5.593848 1.355670 4.073099 3.684499 3.622579 32 H 7.992792 6.875015 6.525102 4.707908 3.122795 33 H 6.729536 3.346536 4.852773 4.245520 2.133539 34 H 4.077372 4.769268 5.746956 0.978828 3.236112 35 H 2.858916 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214319 10.600179 6.001774 6.792881 37 H 4.426914 8.677546 11.295237 6.500004 7.202528 38 H 6.776696 10.749511 12.580604 7.893521 8.701419 39 H 7.115673 9.692866 9.658488 5.725155 7.416459 40 H 4.911194 7.321497 7.915240 3.567417 5.592566 41 H 6.561701 4.514862 2.593015 2.248476 3.694285 42 H 8.887209 4.508559 2.599714 5.991348 6.008796 43 H 7.368379 2.559783 4.514116 5.766953 5.365656 44 H 4.108950 2.313027 6.127860 3.364893 2.072417 45 H 3.472618 3.844580 6.735665 2.717856 2.046438 46 H 4.221858 4.646647 5.538278 2.603945 5.144014 47 H 3.518552 4.379373 6.626898 3.933197 5.938422 48 H 4.646045 3.475286 4.927550 3.337746 5.216154 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428093 6.389153 0.000000 9 N 9.080913 11.158420 7.616915 0.000000 10 C 1.321595 1.358164 5.708391 9.846290 0.000000 11 C 2.203407 1.322025 5.621242 11.238245 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268512 4.342282 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690945 15 C 5.704365 6.833221 3.156383 10.327386 6.707125 16 C 4.710076 6.397480 1.304278 8.879968 5.967639 17 C 5.995489 8.000927 2.305009 7.760191 7.315958 18 C 5.206149 7.320042 1.376169 6.856137 6.510294 19 C 8.151399 10.288458 6.471240 1.163345 9.003702 20 C 5.573504 7.803291 2.454856 5.389480 6.795821 21 C 6.460443 8.717495 3.724406 4.831534 7.646254 22 C 7.173286 9.427700 4.867728 3.509035 8.248523 23 C 7.104962 9.308404 5.075074 2.592286 8.078916 24 C 6.306515 8.455417 4.238823 3.509326 7.274778 25 C 5.490405 7.664137 2.858259 4.832229 6.592991 26 C 3.957609 4.230524 4.394417 11.253336 4.541631 27 C 4.286461 4.257657 5.157168 11.402653 4.592787 28 C 5.350696 4.781388 6.512092 12.711644 5.402986 29 C 6.051354 5.254553 7.186048 13.809895 6.095202 30 C 5.823446 5.228173 6.663108 13.695450 6.055946 31 C 4.846467 4.735922 5.331369 12.482960 5.329572 32 H 2.100616 2.150656 6.333968 9.546228 1.081664 33 H 3.230938 2.150396 6.103627 12.181242 3.146720 34 H 3.242450 4.990833 1.872160 8.084272 4.356849 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859381 8.892608 3.348997 7.722076 8.169204 37 H 6.822569 9.040793 4.065990 5.637481 8.038255 38 H 7.993623 10.234027 5.828127 3.490047 9.040032 39 H 6.579174 8.605091 4.881075 3.490968 7.419649 40 H 5.108991 7.161011 2.511433 5.648299 6.179050 41 H 4.072598 4.328645 4.902460 10.587071 4.387700 42 H 6.988535 5.960138 8.262370 14.807788 6.902696 43 H 6.628551 5.918222 7.425753 14.614154 6.840084 44 H 3.262610 3.967643 4.052719 10.891570 4.125043 45 H 2.527145 4.201040 2.745388 9.134484 3.762454 46 H 5.590972 6.852765 2.959198 9.580328 6.575517 47 H 6.617591 7.836833 3.472900 10.541604 7.684864 48 H 6.029047 6.810066 4.157566 11.271056 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732609 4.781330 3.914692 4.691866 18 C 6.619176 4.331635 4.226596 3.661970 4.345315 19 C 10.280057 8.883221 8.850712 8.889016 9.228088 20 C 7.320541 5.299245 5.225585 4.916118 5.463734 21 C 8.294826 6.323208 6.462131 6.129662 6.763792 22 C 9.166003 7.399219 7.522828 7.323895 7.872012 23 C 9.168658 7.597674 7.555120 7.514635 7.902947 24 C 8.297201 6.772481 6.532924 6.569593 6.831155 25 C 7.331004 5.582353 5.284283 5.209800 5.523552 26 C 3.187109 2.502818 1.520209 2.534755 3.001415 27 C 3.557226 3.558727 2.529371 3.631775 3.688153 28 C 4.185271 4.691546 3.804254 4.784205 4.697732 29 C 4.494296 5.048773 4.347008 5.135729 5.138232 30 C 4.200955 4.366715 3.844401 4.425721 4.666323 31 C 3.552297 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595698 7.552469 33 H 1.080664 2.847654 3.526308 4.801459 5.821276 34 H 4.363973 2.663330 1.921356 2.472350 3.049193 35 H 4.863306 2.745129 2.170150 1.093048 2.158217 36 H 8.080989 5.685917 5.840154 4.953272 5.697679 37 H 8.534399 6.468447 6.753669 6.299216 7.052527 38 H 9.997449 8.253890 8.482749 8.257864 8.857809 39 H 8.553835 7.242118 6.880430 7.045115 7.164634 40 H 6.797487 5.117077 4.578753 4.582207 4.736051 41 H 3.863159 3.802517 2.722929 3.875170 3.838199 42 H 5.318313 6.093916 5.431328 6.189493 6.109576 43 H 4.864500 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193497 2.811288 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988117 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716931 3.032172 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451252 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760431 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875302 11.751337 8.693167 29 C 6.577128 8.977048 8.524010 12.809452 9.495016 30 C 5.864771 8.201849 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406489 7.713096 32 H 6.758231 7.926046 7.030349 8.799390 7.104490 33 H 5.676928 7.564173 7.156227 11.192539 8.008407 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026862 2.681370 4.593340 2.152986 41 H 4.889234 7.110347 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603978 13.824588 10.567637 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359451 5.080228 4.953282 9.799768 6.063455 45 H 2.558979 3.872412 3.486077 8.044665 4.415512 46 H 2.756285 4.797814 4.168873 8.518039 5.050296 47 H 2.702955 4.532701 4.421028 9.433047 5.596885 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410865 1.386606 0.000000 26 C 7.968025 8.999711 8.949288 7.849512 6.649637 27 C 8.627078 9.520706 9.268768 8.057582 6.989304 28 C 10.013376 10.905015 10.627659 9.395692 8.354504 29 C 10.780244 11.773017 11.622376 10.444197 9.319620 30 C 10.267452 11.363581 11.376929 10.291427 9.073736 31 C 8.911872 10.034646 10.110800 9.076654 7.824029 32 H 7.864035 8.295932 8.019458 7.269388 6.781791 33 H 9.012484 9.970221 10.029844 9.139217 8.090630 34 H 5.029978 5.920663 5.768061 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174436 8.951735 8.568081 7.305831 6.341276 42 H 11.858814 12.839129 12.658988 11.461001 10.359976 43 H 11.003259 12.152268 12.248428 11.207983 9.956725 44 H 7.009021 8.164333 8.484995 7.726757 6.498034 45 H 5.334263 6.431819 6.740004 6.042431 4.861763 46 H 6.414794 7.393732 7.255762 6.089310 4.861983 47 H 6.811167 7.960487 8.092407 7.110131 5.798310 48 H 7.818126 8.910501 8.888984 7.764516 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507762 5.412805 6.188397 6.973821 7.048255 33 H 3.029095 3.507972 3.875458 3.858537 3.417121 34 H 3.192600 3.612335 4.998949 5.878803 5.632111 35 H 2.761830 4.048047 5.009091 5.062272 4.101934 36 H 7.271821 8.290021 9.587000 10.019007 9.199505 37 H 8.272371 9.073467 10.446843 11.099626 10.461875 38 H 9.975325 10.539743 11.925038 12.764316 12.310583 39 H 8.075405 8.097081 9.379274 10.520267 10.510323 40 H 5.840401 6.067577 7.410629 8.422307 8.265251 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465135 5.683971 6.108589 5.413744 46 H 3.330048 3.685522 4.786148 5.491314 5.257804 47 H 4.009233 4.748979 5.679660 6.002529 5.433625 48 H 2.665101 3.207616 3.966974 4.283604 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364383 0.000000 33 H 2.966279 4.162824 0.000000 34 H 4.428310 4.984734 4.935574 0.000000 35 H 2.822147 7.099983 4.714187 3.478508 0.000000 36 H 7.829286 8.731074 8.488418 5.171715 5.219332 37 H 9.082415 8.324453 9.186710 5.558864 6.815401 38 H 10.966862 9.044791 10.806473 6.942924 8.936757 39 H 9.374400 7.322512 9.420386 4.961585 8.060693 40 H 7.073845 6.434614 7.515187 2.703153 5.604244 41 H 3.371245 5.057951 4.092997 3.176182 4.531401 42 H 3.392061 7.731021 4.620598 6.934213 6.071464 43 H 2.137768 7.852753 3.940801 6.552824 4.572770 44 H 2.797191 5.163291 2.684539 3.641789 2.565126 45 H 4.096349 4.613395 3.793150 2.552762 3.055528 46 H 4.260152 7.309917 6.158312 2.615794 3.063792 47 H 4.433395 8.529698 6.745954 3.862673 2.517371 48 H 3.079701 7.765083 5.621470 3.717436 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732136 9.991787 7.243512 5.377680 42 H 11.087140 12.184149 13.834908 11.494843 9.443039 43 H 9.714821 11.114476 13.068562 11.478657 9.188327 44 H 5.966155 7.011621 8.965303 8.253366 6.074655 45 H 4.771184 5.428170 7.243880 6.627329 4.575103 46 H 5.814049 6.860939 8.424834 6.308774 3.967845 47 H 5.432722 7.011902 8.900544 7.515426 5.117062 48 H 6.732094 8.111674 9.907496 8.018150 5.634686 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539708 7.164214 6.067576 1.773178 0.000000 46 H 3.523867 6.455241 6.092840 4.758836 4.400456 47 H 4.917000 6.925789 6.014494 4.911576 4.844840 48 H 3.563061 5.188500 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718682204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174622688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000216 -0.000002958 -0.000001903 2 9 -0.000000521 -0.000001541 -0.000000853 3 9 0.000002035 0.000002651 0.000001352 4 8 0.000000616 0.000000679 0.000000557 5 7 -0.000001680 0.000000209 0.000000628 6 7 -0.000002584 0.000001864 0.000001672 7 7 -0.000002685 0.000001976 0.000001712 8 7 0.000000504 -0.000000821 -0.000000637 9 7 0.000000190 0.000001931 0.000001282 10 6 -0.000002707 0.000002189 0.000001808 11 6 -0.000002542 0.000001622 0.000001436 12 6 -0.000001356 -0.000000312 -0.000000019 13 6 -0.000000018 -0.000000290 -0.000000087 14 6 0.000000794 -0.000001269 -0.000000995 15 6 0.000002278 -0.000001243 -0.000001241 16 6 0.000000414 -0.000001611 -0.000001087 17 6 -0.000000304 -0.000002612 -0.000001482 18 6 -0.000000028 -0.000001401 -0.000000965 19 6 -0.000000132 0.000001485 0.000000690 20 6 0.000000020 -0.000000675 -0.000000513 21 6 -0.000000645 -0.000001139 -0.000000414 22 6 -0.000000707 -0.000000378 -0.000000127 23 6 0.000000210 0.000000642 0.000000388 24 6 0.000000816 0.000001072 0.000000668 25 6 0.000000812 0.000000416 0.000000143 26 6 0.000000492 0.000000141 -0.000000045 27 6 0.000001106 0.000001282 0.000000629 28 6 0.000001619 0.000001574 0.000000599 29 6 0.000001094 0.000000869 0.000000404 30 6 0.000000388 -0.000000179 -0.000000208 31 6 0.000000236 -0.000000605 -0.000000432 32 1 -0.000002999 0.000003024 0.000002500 33 1 -0.000002289 0.000000704 0.000000854 34 1 0.000000477 0.000000578 0.000000054 35 1 0.000000398 -0.000001987 -0.000001316 36 1 -0.000000760 -0.000003138 -0.000001893 37 1 -0.000001311 -0.000001915 -0.000000966 38 1 -0.000001246 -0.000000704 -0.000000245 39 1 0.000001360 0.000001946 0.000000966 40 1 0.000001342 0.000000691 0.000000217 41 1 0.000001459 0.000001855 0.000000902 42 1 0.000001378 0.000001158 0.000000469 43 1 0.000000176 -0.000000802 -0.000000546 44 1 -0.000001823 -0.000001018 -0.000000265 45 1 -0.000001693 -0.000000687 -0.000000145 46 1 0.000002704 -0.000000422 -0.000000760 47 1 0.000002735 -0.000001899 -0.000001713 48 1 0.000002592 -0.000000954 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 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 0.000000297 RMS 0.000000061 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= -6.73D-11 DEPred=-1.72D-11 R= 3.91D+00 Trust test= 3.91D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-7.99385485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 -0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01007 0.00000 0.00000 0.00001 0.00001 -0.01006 D11 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54003 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66015 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00670 -0.00000 0.00000 -0.00001 -0.00001 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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-0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.880618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984129 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476727 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083141 11.159723 5.095716 6 7 0 2.108395 10.875177 5.925220 7 7 0 2.701530 12.489221 4.454503 8 7 0 -0.529407 7.361512 6.476527 9 7 0 3.815045 4.264652 11.912758 10 6 0 3.051156 11.699285 5.502536 11 6 0 1.454763 12.114422 4.224620 12 6 0 -0.144501 10.404040 5.144506 13 6 0 -0.084156 9.167638 4.204674 14 6 0 -1.387673 8.321924 4.372469 15 6 0 -1.376576 7.099662 3.447251 16 6 0 -1.519660 7.874146 5.799957 17 6 0 -2.201430 7.296646 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736827 11.211174 20 6 0 0.111806 6.450762 8.664152 21 6 0 -0.089847 6.417450 10.052384 22 6 0 0.857294 5.853080 10.892010 23 6 0 2.034609 5.316328 10.349437 24 6 0 2.251966 5.351355 8.964669 25 6 0 1.295249 5.915031 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203444 9.323685 2.033164 28 6 0 1.350280 9.800751 0.738564 29 6 0 0.393804 10.599933 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144981 32 1 0 4.024238 11.735293 5.973503 33 1 0 0.793897 12.501144 3.462034 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242560 8.956607 4.125284 36 1 0 -2.739559 7.104303 8.979497 37 1 0 -0.985710 6.851972 10.484577 38 1 0 0.697502 5.832646 11.965093 39 1 0 3.163991 4.935044 8.549194 40 1 0 1.454699 5.937307 7.061545 41 1 0 1.972475 8.706362 2.480771 42 1 0 0.542964 10.955976 -0.885306 43 1 0 -1.530239 11.547967 0.425598 44 1 0 -0.974819 11.057158 4.873905 45 1 0 -0.276675 10.078845 6.177615 46 1 0 -0.498255 6.482902 3.650939 47 1 0 -2.273622 6.494579 3.601254 48 1 0 -1.346444 7.412665 2.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414146 3.858399 5.491500 2.827683 0.000000 6 N 5.917559 5.159566 6.045909 3.047688 1.349144 7 N 7.604052 5.269164 5.338196 4.416126 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344871 12.619551 13.023941 8.918965 10.073598 10 C 7.198112 5.800827 5.913702 3.990298 2.080796 11 C 6.559107 3.966586 5.036757 3.752902 1.344753 12 C 4.052497 3.005824 5.794340 2.422951 1.442408 13 C 4.016691 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250358 17 C 1.714952 6.302187 9.520447 4.940417 5.874489 18 C 2.541750 6.310324 8.754661 4.026180 5.293004 19 C 8.184145 11.505255 12.134865 7.886122 9.076840 20 C 3.979980 7.583739 9.424507 4.683724 5.987616 21 C 4.700482 8.667660 10.763182 5.996319 6.959426 22 C 6.075092 9.888162 11.540063 6.874739 7.861838 23 C 6.759628 10.151787 11.112561 6.676680 7.915311 24 C 6.290320 9.249856 9.821588 5.529568 7.076163 25 C 4.973020 7.936082 8.907324 4.400381 6.065008 26 C 5.254782 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572777 28 C 7.602477 4.082177 1.346350 4.033660 4.571974 29 C 7.848387 3.620348 2.355913 4.946494 5.046132 30 C 6.926491 2.346925 3.614112 4.796913 4.628851 31 C 5.593850 1.355670 4.073099 3.684500 3.622595 32 H 7.992771 6.875036 6.525180 4.707904 3.122795 33 H 6.729561 3.346563 4.852740 4.245486 2.133539 34 H 4.077371 4.769265 5.746959 0.978828 3.236095 35 H 2.858916 2.265076 6.244356 3.361191 4.105575 36 H 2.451071 7.214323 10.600179 6.001777 6.792880 37 H 4.426912 8.677561 11.295256 6.500021 7.202547 38 H 6.776694 10.749522 12.580623 7.893535 8.701426 39 H 7.115675 9.692856 9.658478 5.725142 7.416406 40 H 4.911198 7.321485 7.915224 3.567395 5.592510 41 H 6.561699 4.514862 2.593015 2.248479 3.694297 42 H 8.887207 4.508560 2.599714 5.991350 6.008820 43 H 7.368381 2.559783 4.514116 5.766954 5.365676 44 H 4.108971 2.313021 6.127859 3.364892 2.072418 45 H 3.472616 3.844569 6.735674 2.717858 2.046436 46 H 4.221853 4.646651 5.538267 2.603948 5.144011 47 H 3.518542 4.379378 6.626887 3.933199 5.938421 48 H 4.646040 3.475292 4.927538 3.337749 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428067 6.389126 0.000000 9 N 9.080876 11.158361 7.616916 0.000000 10 C 1.321595 1.358164 5.708359 9.846230 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839064 2.466997 10.019266 5.690942 15 C 5.704373 6.833217 3.156387 10.327392 6.707127 16 C 4.710059 6.397469 1.304278 8.879969 5.967622 17 C 5.995464 8.000918 2.305009 7.760191 7.315934 18 C 5.206121 7.320018 1.376169 6.856138 6.510261 19 C 8.151362 10.288401 6.471241 1.163345 9.003643 20 C 5.573470 7.803256 2.454857 5.389480 6.795778 21 C 6.460425 8.717480 3.724408 4.831534 7.646228 22 C 7.173264 9.427675 4.867730 3.509034 8.248489 23 C 7.104924 9.308353 5.075075 2.592286 8.078860 24 C 6.306462 8.455343 4.238822 3.509326 7.274702 25 C 5.490351 7.664068 2.858258 4.832229 6.592920 26 C 3.957640 4.230537 4.394417 11.253340 4.541658 27 C 4.286509 4.257671 5.157167 11.402660 4.592827 28 C 5.350750 4.781418 6.512092 12.711651 5.403041 29 C 6.051404 5.254595 7.186047 13.809901 6.095257 30 C 5.823484 5.228215 6.663108 13.695454 6.055992 31 C 4.846495 4.735951 5.331370 12.482963 5.329605 32 H 2.100616 2.150657 6.333931 9.546151 1.081664 33 H 3.230938 2.150396 6.103616 12.181210 3.146720 34 H 3.242442 4.990801 1.872158 8.084276 4.356826 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859355 8.892601 3.348997 7.722077 8.169179 37 H 6.822566 9.040802 4.065994 5.637479 8.038250 38 H 7.993611 10.234016 5.828129 3.490046 9.040010 39 H 6.579111 8.604995 4.881074 3.490969 7.419556 40 H 5.108924 7.160923 2.511430 5.648299 6.178962 41 H 4.072648 4.328645 4.902459 10.587079 4.387734 42 H 6.988587 5.960185 8.262369 14.807794 6.902757 43 H 6.628585 5.918269 7.425753 14.614157 6.840130 44 H 3.262605 3.967650 4.052726 10.891574 4.125043 45 H 2.527134 4.201039 2.745382 9.134488 3.762448 46 H 5.590980 6.852752 2.959202 9.580337 6.575515 47 H 6.617593 7.836830 3.472903 10.541610 7.684862 48 H 6.029063 6.810070 4.157570 11.271063 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811076 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732617 4.781333 3.914692 4.691862 18 C 6.619166 4.331638 4.226599 3.661971 4.345316 19 C 10.280021 8.883221 8.850714 8.889018 9.228094 20 C 7.320521 5.299247 5.225587 4.916119 5.463736 21 C 8.294827 6.323224 6.462142 6.129666 6.763791 22 C 9.165995 7.399233 7.522838 7.323898 7.872013 23 C 9.168626 7.597675 7.555122 7.514638 7.902952 24 C 8.297148 6.772469 6.532919 6.569593 6.831164 25 C 7.330955 5.582339 5.284276 5.209800 5.523561 26 C 3.187114 2.502820 1.520209 2.534754 3.001414 27 C 3.557225 3.558732 2.529371 3.631771 3.688146 28 C 4.185281 4.691551 3.804255 4.784202 4.697724 29 C 4.494317 5.048777 4.347008 5.135726 5.138226 30 C 4.200982 4.366716 3.844401 4.425720 4.666321 31 C 3.552318 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595694 7.552472 33 H 1.080664 2.847656 3.526295 4.801460 5.821270 34 H 4.363946 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685925 5.840158 4.953271 5.697674 37 H 8.534421 6.468476 6.753687 6.299222 7.052524 38 H 9.997454 8.253910 8.482763 8.257869 8.857808 39 H 8.553763 7.242095 6.880419 7.045114 7.164646 40 H 6.797418 5.117049 4.578736 4.582206 4.736065 41 H 3.863147 3.802523 2.722930 3.875166 3.838191 42 H 5.318337 6.093920 5.431328 6.189490 6.109570 43 H 4.864532 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181709 2.753114 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172296 1.092948 48 H 5.768989 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532182 4.942874 3.760026 2.451211 2.424725 25 C 4.148572 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419266 7.308582 28 C 6.129116 8.515602 7.875304 11.751344 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830119 6.574571 11.406492 7.713098 32 H 6.758209 7.926012 7.030307 8.799314 7.104435 33 H 5.676931 7.564189 7.156226 11.192510 8.008396 34 H 2.412848 4.131835 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647095 6.839885 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765633 8.639022 13.542160 9.826066 44 H 3.359463 5.080248 4.953295 9.799773 6.063465 45 H 2.558972 3.872415 3.486078 8.044669 4.415515 46 H 2.756285 4.797811 4.168873 8.518047 5.050299 47 H 2.702954 4.532693 4.421026 9.433052 5.596886 48 H 3.435156 5.726855 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849508 6.649631 27 C 8.627091 9.520718 9.268773 8.057578 6.989298 28 C 10.013388 10.905027 10.627665 9.395689 8.354499 29 C 10.780255 11.773029 11.622380 10.444194 9.319615 30 C 10.267462 11.363591 11.376932 10.291423 9.073731 31 C 8.911882 10.034655 10.110803 9.076649 7.824023 32 H 7.863996 8.295883 8.019386 7.269298 6.781707 33 H 9.012495 9.970222 10.029820 9.139171 8.090588 34 H 5.029988 5.920672 5.768064 4.661265 3.470921 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568087 7.305828 6.341270 42 H 11.858825 12.839140 12.658993 11.460998 10.359970 43 H 11.003269 12.152277 12.248430 11.207979 9.956720 44 H 7.009045 8.164353 8.485001 7.726751 6.498028 45 H 5.334281 6.431835 6.740008 6.042421 4.861750 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811160 7.960483 8.092411 7.110143 5.798322 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507794 5.412856 6.188465 6.973888 7.048309 33 H 3.029080 3.507941 3.875432 3.858529 3.417131 34 H 3.192600 3.612337 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290022 9.587001 10.019007 9.199507 37 H 8.272389 9.073485 10.446862 11.099643 10.461892 38 H 9.975339 10.539760 11.925055 12.764332 12.310597 39 H 8.075394 8.097071 9.379264 10.520257 10.510313 40 H 5.840385 6.067561 7.410614 8.422293 8.265239 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786140 5.491309 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364420 0.000000 33 H 2.966288 4.162825 0.000000 34 H 4.428309 4.984713 4.935544 0.000000 35 H 2.822147 7.099984 4.714204 3.478505 0.000000 36 H 7.829289 8.731038 8.488439 5.171716 5.219331 37 H 9.082432 8.324434 9.186744 5.558879 6.815407 38 H 10.966876 9.044754 10.806488 6.942936 8.936761 39 H 9.374389 7.322404 9.420319 4.961576 8.060691 40 H 7.073832 6.434517 7.515124 2.703134 5.604242 41 H 3.371245 5.057997 4.092957 3.176184 4.531398 42 H 3.392061 7.731097 4.620592 6.934214 6.071461 43 H 2.137768 7.852805 3.940824 6.552823 4.572770 44 H 2.797187 5.163289 2.684555 3.641789 2.565134 45 H 4.096345 4.613386 3.793157 2.552760 3.055517 46 H 4.260152 7.309916 6.158294 2.615798 3.063792 47 H 4.433395 8.529695 6.745953 3.862674 2.517371 48 H 3.079702 7.765099 5.621463 3.717439 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732155 9.991805 7.243501 5.377662 42 H 11.087140 12.184167 13.834925 11.494833 9.443026 43 H 9.714822 11.114492 13.068575 11.478647 9.188315 44 H 5.966175 7.011658 8.965329 8.253349 6.074636 45 H 4.771189 5.428201 7.243903 6.627311 4.575076 46 H 5.814044 6.860936 8.424834 6.308789 3.967863 47 H 5.432712 7.011889 8.900536 7.515444 5.117084 48 H 6.732089 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164217 6.067572 1.773178 0.000000 46 H 3.523858 6.455234 6.092840 4.758842 4.400454 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716025902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171967035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.22D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2370 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000172 -0.000003092 -0.000001836 2 9 -0.000000495 -0.000001627 -0.000000979 3 9 0.000002189 0.000002631 0.000001254 4 8 0.000000665 0.000000822 0.000000166 5 7 -0.000002507 0.000001242 0.000000923 6 7 -0.000001805 0.000000909 0.000001084 7 7 -0.000003062 0.000002268 0.000002130 8 7 0.000000450 -0.000000979 -0.000000682 9 7 0.000000104 0.000001949 0.000001210 10 6 -0.000002697 0.000002513 0.000002012 11 6 -0.000002063 0.000000730 0.000000840 12 6 -0.000001541 -0.000000450 0.000000070 13 6 0.000000274 -0.000000052 -0.000000155 14 6 0.000000745 -0.000001310 -0.000000939 15 6 0.000002308 -0.000001040 -0.000001049 16 6 0.000000224 -0.000001605 -0.000001165 17 6 -0.000000437 -0.000002481 -0.000001670 18 6 -0.000000024 -0.000001388 -0.000000714 19 6 0.000000094 0.000001428 0.000000831 20 6 0.000000038 -0.000000690 -0.000000378 21 6 -0.000000725 -0.000001015 -0.000000647 22 6 -0.000000511 -0.000000470 -0.000000182 23 6 0.000000013 0.000000688 0.000000526 24 6 0.000000772 0.000001077 0.000000588 25 6 0.000000758 0.000000367 0.000000103 26 6 0.000000519 0.000000231 0.000000106 27 6 0.000001279 0.000001243 0.000000530 28 6 0.000001297 0.000001626 0.000000882 29 6 0.000001163 0.000000865 0.000000320 30 6 0.000000542 -0.000000242 -0.000000237 31 6 0.000000062 -0.000000429 -0.000000329 32 1 -0.000003026 0.000003059 0.000002484 33 1 -0.000002293 0.000000675 0.000000901 34 1 0.000000617 0.000000328 0.000000335 35 1 0.000000309 -0.000001965 -0.000001335 36 1 -0.000000628 -0.000003157 -0.000001889 37 1 -0.000001294 -0.000001867 -0.000000980 38 1 -0.000001234 -0.000000676 -0.000000225 39 1 0.000001356 0.000001908 0.000000977 40 1 0.000001309 0.000000712 0.000000171 41 1 0.000001454 0.000001840 0.000000932 42 1 0.000001357 0.000001153 0.000000517 43 1 0.000000141 -0.000000808 -0.000000533 44 1 -0.000001844 -0.000001012 -0.000000372 45 1 -0.000001721 -0.000000584 -0.000000005 46 1 0.000002721 -0.000000433 -0.000000768 47 1 0.000002717 -0.000001947 -0.000001731 48 1 0.000002603 -0.000000948 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000067 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= 5.73D-11 DEPred=-1.88D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-9.66607274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.522712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984137 6.706143 2 9 0 -2.014573 10.796669 2.824237 3 9 0 2.463424 9.476747 0.054015 4 8 0 1.049187 8.394198 4.507042 5 7 0 1.083130 11.159734 5.095704 6 7 0 2.108414 10.875182 5.925171 7 7 0 2.701483 12.489268 4.454474 8 7 0 -0.529410 7.361501 6.476529 9 7 0 3.815035 4.264625 11.912754 10 6 0 3.051149 11.699317 5.502481 11 6 0 1.454716 12.114452 4.224614 12 6 0 -0.144500 10.404034 5.144511 13 6 0 -0.084151 9.167632 4.204680 14 6 0 -1.387670 8.321918 4.372472 15 6 0 -1.376569 7.099656 3.447254 16 6 0 -1.519660 7.874140 5.799960 17 6 0 -2.201428 7.296655 8.061841 18 6 0 -0.888155 7.035744 7.764560 19 6 0 3.016161 4.736805 11.211171 20 6 0 0.111802 6.450755 8.664155 21 6 0 -0.089835 6.417474 10.052390 22 6 0 0.857306 5.853099 10.892015 23 6 0 2.034601 5.316310 10.349437 24 6 0 2.251942 5.351307 8.964665 25 6 0 1.295227 5.914989 8.134222 26 6 0 0.062679 9.644582 2.768716 27 6 0 1.203459 9.323691 2.033179 28 6 0 1.350301 9.800762 0.738581 29 6 0 0.393825 10.599940 0.128345 30 6 0 -0.749686 10.926430 0.851605 31 6 0 -0.894273 10.448265 2.144986 32 1 0 4.024244 11.735331 5.973422 33 1 0 0.793824 12.501179 3.462054 34 1 0 0.850300 7.942210 5.352178 35 1 0 -2.242557 8.956600 4.125284 36 1 0 -2.739555 7.104318 8.979506 37 1 0 -0.985681 6.852026 10.484585 38 1 0 0.697526 5.832690 11.965100 39 1 0 3.163953 4.934968 8.549187 40 1 0 1.454664 5.937243 7.061540 41 1 0 1.972491 8.706371 2.480789 42 1 0 0.542990 10.955988 -0.885290 43 1 0 -1.530226 11.547962 0.425602 44 1 0 -0.974828 11.057141 4.873916 45 1 0 -0.276660 10.078841 6.177623 46 1 0 -0.498248 6.482896 3.650945 47 1 0 -2.273615 6.494571 3.601253 48 1 0 -1.346432 7.412659 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893025 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414143 3.858386 5.491474 2.827696 0.000000 6 N 5.917578 5.159552 6.045836 3.047678 1.349144 7 N 7.604047 5.269131 5.338164 4.416158 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351268 9 N 9.344871 12.619551 13.023931 8.918961 10.073628 10 C 7.198126 5.800802 5.913631 3.990309 2.080797 11 C 6.559091 3.966557 5.036753 3.752934 1.344753 12 C 4.052487 3.005829 5.794333 2.422953 1.442408 13 C 4.016688 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985704 5.900308 2.441640 3.831594 15 C 3.744799 3.803039 5.648910 2.946740 5.025111 16 C 1.735309 4.200123 7.172809 2.922511 4.250366 17 C 1.714951 6.302183 9.520448 4.940415 5.874493 18 C 2.541750 6.310322 8.754661 4.026179 5.293019 19 C 8.184144 11.505256 12.134856 7.886119 9.076869 20 C 3.979980 7.583738 9.424504 4.683722 5.987637 21 C 4.700483 8.667650 10.763168 5.996306 6.959425 22 C 6.075094 9.888155 11.540047 6.874728 7.861843 23 C 6.759627 10.151787 11.112554 6.676677 7.915340 24 C 6.290318 9.249863 9.821592 5.529576 7.076213 25 C 4.973018 7.936090 8.907332 4.400392 6.065057 26 C 5.254780 2.375997 3.627857 2.357634 2.958358 27 C 6.423554 3.626454 2.351176 2.647216 3.572757 28 C 7.602479 4.082177 1.346351 4.033657 4.571948 29 C 7.848389 3.620348 2.355913 4.946492 5.046104 30 C 6.926490 2.346925 3.614112 4.796912 4.628826 31 C 5.593847 1.355670 4.073099 3.684499 3.622576 32 H 7.992795 6.875010 6.525086 4.707909 3.122795 33 H 6.729529 3.346529 4.852781 4.245528 2.133539 34 H 4.077372 4.769268 5.746956 0.978828 3.236116 35 H 2.858916 2.265072 6.244361 3.361192 4.105570 36 H 2.451072 7.214318 10.600179 6.001774 6.792881 37 H 4.426914 8.677543 11.295233 6.500001 7.202525 38 H 6.776696 10.749509 12.580601 7.893518 8.701419 39 H 7.115672 9.692869 9.658491 5.725159 7.416473 40 H 4.911193 7.321500 7.915245 3.567422 5.592580 41 H 6.561701 4.514862 2.593015 2.248476 3.694284 42 H 8.887209 4.508559 2.599714 5.991348 6.008791 43 H 7.368378 2.559783 4.514116 5.766953 5.365651 44 H 4.108944 2.313028 6.127861 3.364893 2.072416 45 H 3.472617 3.844582 6.735663 2.717855 2.046438 46 H 4.221860 4.646646 5.538280 2.603944 5.144015 47 H 3.518555 4.379372 6.626900 3.933197 5.938422 48 H 4.646047 3.475286 4.927552 3.337745 5.216154 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428099 6.389160 0.000000 9 N 9.080924 11.158436 7.616914 0.000000 10 C 1.321595 1.358164 5.708398 9.846307 0.000000 11 C 2.203407 1.322025 5.621247 11.238255 2.086595 12 C 2.430439 3.594993 3.343566 9.958884 3.466709 13 C 3.268510 4.342283 2.936266 9.932650 4.233653 14 C 4.599200 5.839067 2.466996 10.019263 5.690945 15 C 5.704365 6.833221 3.156382 10.327383 6.707125 16 C 4.710080 6.397482 1.304278 8.879968 5.967643 17 C 5.995494 8.000929 2.305009 7.760191 7.315963 18 C 5.206156 7.320047 1.376169 6.856137 6.510302 19 C 8.151410 10.288473 6.471240 1.163345 9.003718 20 C 5.573513 7.803301 2.454856 5.389480 6.795833 21 C 6.460448 8.717499 3.724405 4.831534 7.646261 22 C 7.173293 9.427707 4.867727 3.509034 8.248532 23 C 7.104973 9.308418 5.075074 2.592286 8.078931 24 C 6.306530 8.455436 4.238823 3.509326 7.274797 25 C 5.490419 7.664154 2.858259 4.832229 6.593009 26 C 3.957603 4.230521 4.394418 11.253335 4.541626 27 C 4.286452 4.257655 5.157168 11.402652 4.592779 28 C 5.350685 4.781382 6.512093 12.711643 5.402975 29 C 6.051344 5.254544 7.186048 13.809894 6.095190 30 C 5.823439 5.228164 6.663108 13.695450 6.055935 31 C 4.846462 4.735915 5.331370 12.482960 5.329565 32 H 2.100616 2.150656 6.333977 9.546249 1.081663 33 H 3.230938 2.150396 6.103630 12.181251 3.146719 34 H 3.242453 4.990840 1.872161 8.084271 4.356854 35 H 5.084437 6.085362 3.317765 10.924914 6.119027 36 H 6.859386 8.892609 3.348997 7.722076 8.169208 37 H 6.822570 9.040792 4.065989 5.637481 8.038258 38 H 7.993627 10.234031 5.828126 3.490047 9.040039 39 H 6.579192 8.605115 4.881075 3.490967 7.419673 40 H 5.109009 7.161032 2.511433 5.648299 6.179071 41 H 4.072590 4.328646 4.902460 10.587070 4.387693 42 H 6.988524 5.960128 8.262370 14.807787 6.902683 43 H 6.628544 5.918211 7.425753 14.614153 6.840074 44 H 3.262611 3.967642 4.052718 10.891570 4.125043 45 H 2.527147 4.201040 2.745389 9.134484 3.762456 46 H 5.590972 6.852768 2.959196 9.580325 6.575519 47 H 6.617592 7.836834 3.472899 10.541601 7.684865 48 H 6.029044 6.810065 4.157566 11.271053 6.880215 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554224 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811079 3.913769 2.553539 1.532996 0.000000 16 C 5.413766 2.953140 2.505738 1.501881 2.481033 17 C 7.162602 4.732607 4.781329 3.914692 4.691867 18 C 6.619179 4.331634 4.226596 3.661970 4.345315 19 C 10.280067 8.883222 8.850711 8.889015 9.228085 20 C 7.320546 5.299245 5.225585 4.916118 5.463733 21 C 8.294827 6.323205 6.462129 6.129662 6.763791 22 C 9.166006 7.399218 7.522826 7.323894 7.872011 23 C 9.168667 7.597675 7.555119 7.514635 7.902944 24 C 8.297215 6.772486 6.532926 6.569592 6.831152 25 C 7.331017 5.582357 5.284286 5.209800 5.523550 26 C 3.187109 2.502818 1.520209 2.534756 3.001416 27 C 3.557227 3.558726 2.529371 3.631775 3.688155 28 C 4.185270 4.691545 3.804254 4.784206 4.697734 29 C 4.494291 5.048772 4.347008 5.135730 5.138233 30 C 4.200949 4.366714 3.844401 4.425721 4.666323 31 C 3.552293 3.092130 2.557080 3.118731 3.625147 32 H 3.131219 4.453973 5.157561 6.595699 7.552468 33 H 1.080664 2.847654 3.526311 4.801458 5.821278 34 H 4.363980 2.663331 1.921356 2.472350 3.049193 35 H 4.863303 2.745129 2.170150 1.093048 2.158217 36 H 8.080986 5.685914 5.840153 4.953272 5.697681 37 H 8.534395 6.468441 6.753665 6.299215 7.052528 38 H 9.997450 8.253886 8.482746 8.257863 8.857809 39 H 8.553853 7.242124 6.880433 7.045115 7.164630 40 H 6.797504 5.117084 4.578757 4.582207 4.736047 41 H 3.863163 3.802516 2.722929 3.875171 3.838201 42 H 5.318309 6.093916 5.431328 6.189494 6.109578 43 H 4.864492 5.049447 4.694522 5.099555 5.379723 44 H 2.728037 1.090511 2.193496 2.811286 4.225926 45 H 3.309928 1.091117 2.181711 2.753124 4.188109 46 H 5.988120 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768987 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032173 2.500747 3.716805 1.403196 22 C 5.971901 4.410169 3.771771 2.451251 2.424113 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217404 5.715644 10.202176 6.705159 27 C 4.868800 7.214354 6.516002 10.419259 7.308579 28 C 6.129119 8.515602 7.875303 11.751336 8.693167 29 C 6.577129 8.977048 8.524010 12.809451 9.495016 30 C 5.864771 8.201849 7.933824 12.641744 9.044875 31 C 4.513985 6.830115 6.574568 11.406489 7.713095 32 H 6.758235 7.926054 7.030359 8.799410 7.104504 33 H 5.676927 7.564169 7.156228 11.192547 8.008411 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215508 6.611636 2.942249 37 H 4.824476 2.746894 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882379 4.631250 2.673438 3.409758 40 H 3.766929 4.026861 2.681370 4.593340 2.152986 41 H 4.889235 7.110347 6.236387 9.647087 6.839882 42 H 7.644925 10.048568 9.603978 13.824587 10.567637 43 H 6.510054 8.765630 8.639020 13.542157 9.826064 44 H 3.359448 5.080223 4.953279 9.799768 6.063454 45 H 2.558980 3.872411 3.486077 8.044665 4.415512 46 H 2.756285 4.797815 4.168872 8.518035 5.050294 47 H 2.702956 4.532703 4.421028 9.433044 5.596884 48 H 3.435156 5.726859 5.396925 10.189354 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968023 8.999709 8.949288 7.849514 6.649639 27 C 8.627076 9.520704 9.268767 8.057583 6.989306 28 C 10.013374 10.905013 10.627659 9.395694 8.354506 29 C 10.780242 11.773016 11.622375 10.444199 9.319622 30 C 10.267450 11.363579 11.376929 10.291429 9.073738 31 C 8.911870 10.034645 10.110800 9.076655 7.824031 32 H 7.864046 8.295945 8.019477 7.269412 6.781812 33 H 9.012483 9.970222 10.029851 9.139229 8.090641 34 H 5.029976 5.920661 5.768060 4.661270 3.470930 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940043 4.261531 5.278849 5.290398 4.290510 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174434 8.951733 8.568080 7.305833 6.341278 42 H 11.858812 12.839127 12.658988 11.461003 10.359978 43 H 11.003258 12.152266 12.248428 11.207985 9.956726 44 H 7.009016 8.164330 8.484995 7.726760 6.498037 45 H 5.334259 6.431816 6.740004 6.042434 4.861766 46 H 6.414793 7.393731 7.255759 6.089307 4.861979 47 H 6.811168 7.960487 8.092404 7.110127 5.798306 48 H 7.818126 8.910500 8.888982 7.764513 6.488346 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507755 5.412795 6.188383 6.973806 7.048244 33 H 3.029099 3.507979 3.875464 3.858539 3.417119 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761831 4.048047 5.009091 5.062272 4.101934 36 H 7.271820 8.290020 9.587000 10.019007 9.199505 37 H 8.272368 9.073463 10.446840 11.099622 10.461872 38 H 9.975322 10.539740 11.925035 12.764313 12.310580 39 H 8.075408 8.097085 9.379277 10.520270 10.510326 40 H 5.840405 6.067582 7.410633 8.422310 8.265255 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739273 3.977383 4.907720 4.960110 4.030727 45 H 3.453170 4.465134 5.683969 6.108589 5.413744 46 H 3.330049 3.685524 4.786150 5.491316 5.257805 47 H 4.009233 4.748981 5.679661 6.002531 5.433626 48 H 2.665101 3.207617 3.966975 4.283606 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364375 0.000000 33 H 2.966277 4.162824 0.000000 34 H 4.428310 4.984740 4.935581 0.000000 35 H 2.822147 7.099982 4.714183 3.478508 0.000000 36 H 7.829285 8.731082 8.488413 5.171714 5.219332 37 H 9.082412 8.324458 9.186703 5.558861 6.815400 38 H 10.966860 9.044801 10.806472 6.942922 8.936757 39 H 9.374403 7.322540 9.420402 4.961588 8.060694 40 H 7.073848 6.434638 7.515203 2.703159 5.604244 41 H 3.371245 5.057942 4.093007 3.176181 4.531402 42 H 3.392061 7.731005 4.620599 6.934213 6.071464 43 H 2.137768 7.852742 3.940796 6.552824 4.572770 44 H 2.797192 5.163291 2.684536 3.641789 2.565124 45 H 4.096350 4.613397 3.793149 2.552761 3.055531 46 H 4.260152 7.309917 6.158316 2.615792 3.063792 47 H 4.433395 8.529699 6.745954 3.862672 2.517371 48 H 3.079701 7.765080 5.621471 3.717435 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757324 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732132 9.991784 7.243515 5.377685 42 H 11.087140 12.184146 13.834905 11.494846 9.443043 43 H 9.714820 11.114472 13.068559 11.478660 9.188330 44 H 5.966149 7.011613 8.965297 8.253371 6.074659 45 H 4.771182 5.428164 7.243875 6.627334 4.575109 46 H 5.814051 6.860939 8.424834 6.308769 3.967840 47 H 5.432724 7.011905 8.900545 7.515420 5.117056 48 H 6.732096 8.111674 9.907495 8.018147 5.634683 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956716 4.509643 0.000000 45 H 4.539707 7.164214 6.067577 1.773178 0.000000 46 H 3.523869 6.455242 6.092841 4.758834 4.400456 47 H 4.917002 6.925790 6.014494 4.911574 4.844842 48 H 3.563062 5.188502 4.586300 4.420277 4.745598 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718721367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174661757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.44D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000002942 -0.000001920 2 9 -0.000000526 -0.000001535 -0.000000843 3 9 0.000002019 0.000002652 0.000001361 4 8 0.000000610 0.000000676 0.000000600 5 7 -0.000001634 0.000000131 0.000000651 6 7 -0.000002651 0.000001944 0.000001685 7 7 -0.000002640 0.000001997 0.000001726 8 7 0.000000501 -0.000000806 -0.000000649 9 7 0.000000191 0.000001934 0.000001283 10 6 -0.000002709 0.000002138 0.000001785 11 6 -0.000002579 0.000001628 0.000001435 12 6 -0.000001329 -0.000000277 -0.000000015 13 6 -0.000000055 -0.000000296 -0.000000078 14 6 0.000000801 -0.000001260 -0.000000993 15 6 0.000002273 -0.000001273 -0.000001265 16 6 0.000000443 -0.000001618 -0.000001045 17 6 -0.000000285 -0.000002625 -0.000001472 18 6 -0.000000011 -0.000001401 -0.000001003 19 6 -0.000000074 0.000001443 0.000000747 20 6 0.000000016 -0.000000667 -0.000000543 21 6 -0.000000661 -0.000001146 -0.000000383 22 6 -0.000000791 -0.000000335 -0.000000105 23 6 0.000000244 0.000000630 0.000000376 24 6 0.000000815 0.000001081 0.000000608 25 6 0.000000819 0.000000427 0.000000120 26 6 0.000000496 0.000000127 -0.000000062 27 6 0.000001072 0.000001286 0.000000656 28 6 0.000001667 0.000001565 0.000000565 29 6 0.000001083 0.000000870 0.000000409 30 6 0.000000363 -0.000000172 -0.000000199 31 6 0.000000269 -0.000000625 -0.000000436 32 1 -0.000002992 0.000003022 0.000002509 33 1 -0.000002303 0.000000714 0.000000832 34 1 0.000000462 0.000000604 0.000000019 35 1 0.000000409 -0.000001990 -0.000001314 36 1 -0.000000781 -0.000003135 -0.000001883 37 1 -0.000001310 -0.000001923 -0.000000969 38 1 -0.000001252 -0.000000707 -0.000000232 39 1 0.000001369 0.000001947 0.000000957 40 1 0.000001342 0.000000689 0.000000236 41 1 0.000001459 0.000001857 0.000000900 42 1 0.000001382 0.000001160 0.000000460 43 1 0.000000179 -0.000000800 -0.000000548 44 1 -0.000001818 -0.000001022 -0.000000247 45 1 -0.000001682 -0.000000698 -0.000000175 46 1 0.000002699 -0.000000420 -0.000000759 47 1 0.000002739 -0.000001894 -0.000001713 48 1 0.000002590 -0.000000956 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 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 0.000000315 RMS 0.000000070 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.14D-11 DEPred=-2.52D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.06681783D-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= 2.46151587D-03 Quartic linear search produced a step of -0.64530. Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 -0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 -0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 -0.00000 0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 -0.00000 0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 -0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 -0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 -0.00000 0.00000 2.04405 R17 2.04216 0.00000 -0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 0.00000 2.93706 R19 2.06077 -0.00000 -0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 -0.00000 0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 -0.00000 0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 -0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 0.00000 2.83814 R25 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 -0.00000 0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 -0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 -0.00000 0.00000 2.65166 R34 2.65126 0.00000 -0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 -0.00000 0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 0.00000 2.65139 R38 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 -0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 -0.00000 0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 -0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 -0.00000 0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 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2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 -0.00000 0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 -0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 -0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 -0.00000 0.00000 2.08252 A65 2.09347 -0.00000 -0.00000 0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A67 2.13671 -0.00000 -0.00000 0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 -0.00000 0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A71 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 -0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 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0.00000 3.13449 D28 0.01492 -0.00000 -0.00000 0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D30 0.94411 -0.00000 -0.00001 -0.00000 -0.00002 0.94409 D31 3.06642 -0.00000 -0.00001 -0.00000 -0.00002 3.06640 D32 -1.10367 -0.00000 -0.00001 -0.00000 -0.00002 -1.10369 D33 3.06502 0.00000 -0.00001 -0.00000 -0.00001 3.06501 D34 -1.09585 -0.00000 -0.00001 -0.00000 -0.00002 -1.09586 D35 1.01724 -0.00000 -0.00001 -0.00000 -0.00002 1.01723 D36 -1.11995 0.00000 -0.00001 -0.00000 -0.00001 -1.11996 D37 1.00237 -0.00000 -0.00001 -0.00000 -0.00001 1.00235 D38 3.11546 -0.00000 -0.00001 -0.00000 -0.00001 3.11545 D39 -1.04034 -0.00000 -0.00000 -0.00000 -0.00000 -1.04035 D40 1.07901 -0.00000 -0.00000 0.00000 -0.00000 1.07900 D41 -3.13801 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D42 3.12869 0.00000 -0.00000 0.00000 -0.00000 3.12869 D43 -1.03514 -0.00000 -0.00000 0.00000 0.00000 -1.03514 D44 1.03102 0.00000 -0.00000 0.00000 -0.00000 1.03102 D45 1.03268 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00493 D101 -3.10350 -0.00000 -0.00000 -0.00000 -0.00000 -3.10350 D102 0.03238 -0.00000 -0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 -0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 -0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 -0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.318349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706138 2 9 0 -2.014577 10.796678 2.824239 3 9 0 2.463403 9.476736 0.053997 4 8 0 1.049183 8.394202 4.507035 5 7 0 1.083138 11.159722 5.095715 6 7 0 2.108397 10.875173 5.925212 7 7 0 2.701521 12.489227 4.454503 8 7 0 -0.529408 7.361508 6.476526 9 7 0 3.815045 4.264651 11.912756 10 6 0 3.051153 11.699288 5.502531 11 6 0 1.454755 12.114423 4.224620 12 6 0 -0.144503 10.404037 5.144507 13 6 0 -0.084156 9.167636 4.204675 14 6 0 -1.387674 8.321921 4.372469 15 6 0 -1.376575 7.099660 3.447250 16 6 0 -1.519661 7.874142 5.799956 17 6 0 -2.201429 7.296649 8.061836 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736826 11.211172 20 6 0 0.111805 6.450762 8.664152 21 6 0 -0.089842 6.417461 10.052385 22 6 0 0.857300 5.853092 10.892011 23 6 0 2.034608 5.316327 10.349437 24 6 0 2.251959 5.351342 8.964667 25 6 0 1.295243 5.915019 8.134223 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203447 9.323688 2.033168 28 6 0 1.350285 9.800757 0.738569 29 6 0 0.393809 10.599937 0.128336 30 6 0 -0.749698 10.926432 0.851600 31 6 0 -0.894281 10.448269 2.144982 32 1 0 4.024237 11.735297 5.973494 33 1 0 0.793886 12.501147 3.462038 34 1 0 0.850297 7.942216 5.352172 35 1 0 -2.242561 8.956604 4.125283 36 1 0 -2.739557 7.104308 8.979499 37 1 0 -0.985699 6.851994 10.484579 38 1 0 0.697513 5.832667 11.965095 39 1 0 3.163980 4.935022 8.549190 40 1 0 1.454687 5.937286 7.061542 41 1 0 1.972478 8.706366 2.480775 42 1 0 0.542971 10.955983 -0.885301 43 1 0 -1.530237 11.547967 0.425599 44 1 0 -0.974821 11.057154 4.873906 45 1 0 -0.276675 10.078842 6.177616 46 1 0 -0.498254 6.482900 3.650938 47 1 0 -2.273621 6.494576 3.601251 48 1 0 -1.346442 7.412664 2.400349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733741 5.428516 0.000000 4 O 4.622066 4.241500 4.795982 0.000000 5 N 5.414143 3.858399 5.491493 2.827684 0.000000 6 N 5.917560 5.159566 6.045893 3.047684 1.349144 7 N 7.604049 5.269162 5.338187 4.416131 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351250 9 N 9.344871 12.619549 13.023937 8.918962 10.073597 10 C 7.198112 5.800825 5.913687 3.990300 2.080797 11 C 6.559102 3.966583 5.036751 3.752905 1.344753 12 C 4.052493 3.005826 5.794337 2.422952 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900304 2.441640 3.831593 15 C 3.744794 3.803043 5.648901 2.946742 5.025110 16 C 1.735309 4.200125 7.172806 2.922510 4.250359 17 C 1.714951 6.302185 9.520447 4.940416 5.874486 18 C 2.541750 6.310323 8.754661 4.026180 5.293003 19 C 8.184144 11.505254 12.134861 7.886120 9.076839 20 C 3.979980 7.583738 9.424505 4.683723 5.987615 21 C 4.700483 8.667655 10.763177 5.996314 6.959417 22 C 6.075093 9.888158 11.540056 6.874735 7.861830 23 C 6.759627 10.151786 11.112558 6.676678 7.915311 24 C 6.290319 9.249858 9.821589 5.529570 7.076171 25 C 4.973020 7.936084 8.907327 4.400384 6.065017 26 C 5.254781 2.375997 3.627857 2.357634 2.958370 27 C 6.423553 3.626454 2.351176 2.647218 3.572771 28 C 7.602478 4.082177 1.346350 4.033658 4.571967 29 C 7.848388 3.620348 2.355913 4.946493 5.046126 30 C 6.926491 2.346925 3.614112 4.796912 4.628847 31 C 5.593850 1.355670 4.073099 3.684500 3.622592 32 H 7.992773 6.875034 6.525162 4.707905 3.122795 33 H 6.729554 3.346560 4.852741 4.245491 2.133539 34 H 4.077372 4.769267 5.746958 0.978828 3.236097 35 H 2.858916 2.265075 6.244358 3.361191 4.105574 36 H 2.451071 7.214320 10.600179 6.001776 6.792875 37 H 4.426913 8.677553 11.295247 6.500014 7.202531 38 H 6.776695 10.749516 12.580614 7.893528 8.701413 39 H 7.115674 9.692860 9.658482 5.725147 7.416420 40 H 4.911196 7.321490 7.915232 3.567404 5.592527 41 H 6.561699 4.514862 2.593015 2.248477 3.694292 42 H 8.887208 4.508560 2.599714 5.991349 6.008814 43 H 7.368380 2.559783 4.514116 5.766954 5.365673 44 H 4.108966 2.313023 6.127857 3.364892 2.072418 45 H 3.472613 3.844572 6.735671 2.717859 2.046437 46 H 4.221855 4.646649 5.538272 2.603947 5.144011 47 H 3.518546 4.379376 6.626891 3.933199 5.938421 48 H 4.646042 3.475290 4.927543 3.337748 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428071 6.389131 0.000000 9 N 9.080877 11.158366 7.616915 0.000000 10 C 1.321595 1.358164 5.708364 9.846235 0.000000 11 C 2.203407 1.322025 5.621227 11.238209 2.086595 12 C 2.430438 3.594993 3.343563 9.958879 3.466709 13 C 3.268520 4.342278 2.936266 9.932651 4.233657 14 C 4.599198 5.839065 2.466997 10.019265 5.690943 15 C 5.704370 6.833218 3.156386 10.327391 6.707126 16 C 4.710062 6.397470 1.304278 8.879969 5.967624 17 C 5.995465 8.000915 2.305009 7.760191 7.315934 18 C 5.206122 7.320019 1.376169 6.856137 6.510263 19 C 8.151363 10.288406 6.471241 1.163345 9.003648 20 C 5.573472 7.803259 2.454857 5.389480 6.795782 21 C 6.460418 8.717473 3.724407 4.831534 7.646222 22 C 7.173258 9.427670 4.867729 3.509034 8.248485 23 C 7.104926 9.308357 5.075075 2.592286 8.078865 24 C 6.306473 8.455358 4.238822 3.509326 7.274717 25 C 5.490362 7.664083 2.858258 4.832229 6.592935 26 C 3.957633 4.230534 4.394417 11.253337 4.541653 27 C 4.286497 4.257667 5.157167 11.402656 4.592817 28 C 5.350736 4.781410 6.512092 12.711648 5.403028 29 C 6.051392 5.254585 7.186047 13.809898 6.095245 30 C 5.823476 5.228207 6.663108 13.695451 6.055983 31 C 4.846490 4.735946 5.331370 12.482960 5.329599 32 H 2.100616 2.150656 6.333937 9.546159 1.081663 33 H 3.230938 2.150396 6.103617 12.181211 3.146720 34 H 3.242441 4.990806 1.872159 8.084274 4.356829 35 H 5.084436 6.085372 3.317765 10.924914 6.119030 36 H 6.859355 8.892597 3.348997 7.722077 8.169179 37 H 6.822552 9.040786 4.065992 5.637480 8.038236 38 H 7.993600 10.234004 5.828128 3.490046 9.040000 39 H 6.579127 8.605019 4.881074 3.490968 7.419580 40 H 5.108944 7.160948 2.511431 5.648299 6.178987 41 H 4.072634 4.328642 4.902459 10.587075 4.387725 42 H 6.988575 5.960174 8.262369 14.807791 6.902744 43 H 6.628578 5.918261 7.425753 14.614154 6.840122 44 H 3.262606 3.967648 4.052725 10.891571 4.125042 45 H 2.527137 4.201039 2.745383 9.134485 3.762450 46 H 5.590977 6.852755 2.959201 9.580335 6.575515 47 H 6.617591 7.836831 3.472903 10.541610 7.684863 48 H 6.029059 6.810070 4.157569 11.271061 6.880227 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324485 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811075 3.913770 2.553540 1.532996 0.000000 16 C 5.413762 2.953141 2.505738 1.501881 2.481033 17 C 7.162601 4.732612 4.781331 3.914692 4.691864 18 C 6.619164 4.331635 4.226597 3.661970 4.345316 19 C 10.280023 8.883218 8.850712 8.889017 9.228092 20 C 7.320521 5.299244 5.225586 4.916119 5.463737 21 C 8.294817 6.323214 6.462136 6.129664 6.763792 22 C 9.165988 7.399224 7.522832 7.323897 7.872014 23 C 9.168627 7.597672 7.555120 7.514637 7.902951 24 C 8.297159 6.772472 6.532921 6.569593 6.831162 25 C 7.330965 5.582343 5.284279 5.209800 5.523559 26 C 3.187111 2.502819 1.520209 2.534755 3.001415 27 C 3.557221 3.558730 2.529371 3.631773 3.688149 28 C 4.185275 4.691549 3.804255 4.784203 4.697728 29 C 4.494310 5.048775 4.347008 5.135728 5.138229 30 C 4.200976 4.366716 3.844401 4.425721 4.666322 31 C 3.552313 3.092131 2.557080 3.118732 3.625148 32 H 3.131220 4.453972 5.157567 6.595695 7.552471 33 H 1.080664 2.847656 3.526296 4.801459 5.821270 34 H 4.363950 2.663328 1.921355 2.472349 3.049196 35 H 4.863315 2.745128 2.170149 1.093048 2.158218 36 H 8.080989 5.685920 5.840156 4.953272 5.697677 37 H 8.534404 6.468461 6.753678 6.299219 7.052526 38 H 9.997441 8.253898 8.482755 8.257867 8.857810 39 H 8.553781 7.242103 6.880423 7.045115 7.164642 40 H 6.797437 5.117059 4.578743 4.582207 4.736060 41 H 3.863145 3.802521 2.722929 3.875167 3.838194 42 H 5.318329 6.093919 5.431328 6.189492 6.109573 43 H 4.864525 5.049448 4.694522 5.099556 5.379723 44 H 2.728045 1.090511 2.193498 2.811295 4.225934 45 H 3.309930 1.091117 2.181710 2.753116 4.188103 46 H 5.988106 4.210844 2.772348 2.166489 1.092396 47 H 6.772892 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148572 3.760433 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202178 6.705160 27 C 4.868798 7.214354 6.516002 10.419262 7.308580 28 C 6.129117 8.515602 7.875303 11.751340 8.693168 29 C 6.577127 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201850 7.933824 12.641745 9.044876 31 C 4.513986 6.830117 6.574570 11.406490 7.713096 32 H 6.758212 7.926014 7.030311 8.799322 7.104441 33 H 5.676929 7.564182 7.156223 11.192511 8.008395 34 H 2.412850 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332253 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611637 2.942250 37 H 4.824478 2.746890 2.727967 4.584411 2.163205 38 H 6.862391 5.077651 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026865 2.681371 4.593339 2.152986 41 H 4.889232 7.110347 6.236387 9.647091 6.839883 42 H 7.644923 10.048567 9.603979 13.824590 10.567638 43 H 6.510054 8.765632 8.639021 13.542157 9.826065 44 H 3.359461 5.080242 4.953291 9.799770 6.063462 45 H 2.558973 3.872410 3.486075 8.044666 4.415512 46 H 2.756285 4.797813 4.168874 8.518045 5.050299 47 H 2.702955 4.532697 4.421028 9.433052 5.596887 48 H 3.435156 5.726857 5.396926 10.189362 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968031 8.999716 8.949289 7.849510 6.649634 27 C 8.627085 9.520712 9.268770 8.057579 6.989301 28 C 10.013382 10.905021 10.627662 9.395690 8.354501 29 C 10.780249 11.773023 11.622378 10.444195 9.319617 30 C 10.267457 11.363585 11.376930 10.291425 9.073733 31 C 8.911877 10.034650 10.110801 9.076651 7.824025 32 H 7.863992 8.295881 8.019394 7.269316 6.781725 33 H 9.012484 9.970213 10.029820 9.139180 8.090596 34 H 5.029984 5.920667 5.768062 4.661266 3.470923 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940040 4.261529 5.278851 5.290402 4.290514 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174443 8.951742 8.568084 7.305829 6.341272 42 H 11.858819 12.839135 12.658990 11.460999 10.359973 43 H 11.003264 12.152272 12.248428 11.207981 9.956722 44 H 7.009035 8.164344 8.484998 7.726753 6.498031 45 H 5.334271 6.431826 6.740005 6.042425 4.861755 46 H 6.414796 7.393735 7.255768 6.089319 4.861991 47 H 6.811165 7.960487 8.092411 7.110140 5.798319 48 H 7.818128 8.910503 8.888989 7.764522 6.488354 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507788 5.412844 6.188450 6.973874 7.048298 33 H 3.029080 3.507942 3.875432 3.858527 3.417128 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048045 5.009089 5.062270 4.101934 36 H 7.271822 8.290021 9.587000 10.019007 9.199506 37 H 8.272381 9.073477 10.446853 11.099635 10.461884 38 H 9.975332 10.539752 11.925047 12.764324 12.310590 39 H 8.075398 8.097075 9.379269 10.520261 10.510317 40 H 5.840392 6.067568 7.410621 8.422299 8.265245 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739269 3.977380 4.907715 4.960104 4.030721 45 H 3.453170 4.465140 5.683975 6.108591 5.413742 46 H 3.330048 3.685518 4.786143 5.491312 5.257804 47 H 4.009232 4.748975 5.679655 6.002526 5.433624 48 H 2.665100 3.207611 3.966969 4.283600 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364413 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984716 4.935548 0.000000 35 H 2.822148 7.099984 4.714200 3.478507 0.000000 36 H 7.829287 8.731039 8.488431 5.171716 5.219331 37 H 9.082424 8.324421 9.186725 5.558872 6.815403 38 H 10.966868 9.044745 10.806474 6.942930 8.936759 39 H 9.374394 7.322431 9.420335 4.961579 8.060692 40 H 7.073838 6.434545 7.515142 2.703142 5.604243 41 H 3.371245 5.057986 4.092960 3.176183 4.531399 42 H 3.392061 7.731081 4.620589 6.934213 6.071462 43 H 2.137768 7.852796 3.940819 6.552824 4.572770 44 H 2.797187 5.163289 2.684551 3.641789 2.565133 45 H 4.096346 4.613389 3.793155 2.552762 3.055519 46 H 4.260152 7.309916 6.158296 2.615797 3.063792 47 H 4.433395 8.529696 6.745953 3.862675 2.517371 48 H 3.079702 7.765096 5.621463 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726976 2.462551 0.000000 39 H 6.304183 4.963904 4.307857 0.000000 40 H 4.757330 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732146 9.991797 7.243506 5.377670 42 H 11.087139 12.184158 13.834917 11.494837 9.443032 43 H 9.714821 11.114484 13.068568 11.478651 9.188321 44 H 5.966169 7.011643 8.965317 8.253356 6.074644 45 H 4.771183 5.428185 7.243891 6.627319 4.575087 46 H 5.814047 6.860939 8.424836 6.308784 3.967857 47 H 5.432717 7.011896 8.900542 7.515438 5.117076 48 H 6.732092 8.111674 9.907497 8.018158 5.634694 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465406 5.956710 4.509636 0.000000 45 H 4.539715 7.164216 6.067573 1.773178 0.000000 46 H 3.523862 6.455237 6.092840 4.758841 4.400455 47 H 4.916995 6.925785 6.014494 4.911583 4.844834 48 H 3.563056 5.188496 4.586300 4.420282 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8719185737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8175126588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000010 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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 3.77D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000213 -0.000002993 -0.000001859 2 9 -0.000000479 -0.000001584 -0.000000925 3 9 0.000002149 0.000002633 0.000001282 4 8 0.000000604 0.000000743 0.000000364 5 7 -0.000002017 0.000000682 0.000000788 6 7 -0.000002226 0.000001414 0.000001347 7 7 -0.000002759 0.000002119 0.000001836 8 7 0.000000428 -0.000000885 -0.000000630 9 7 0.000000085 0.000001974 0.000001193 10 6 -0.000002748 0.000002311 0.000001937 11 6 -0.000002454 0.000001231 0.000001272 12 6 -0.000001396 -0.000000371 0.000000005 13 6 0.000000131 -0.000000182 -0.000000099 14 6 0.000000766 -0.000001281 -0.000000988 15 6 0.000002284 -0.000001120 -0.000001134 16 6 0.000000356 -0.000001650 -0.000001112 17 6 -0.000000362 -0.000002563 -0.000001595 18 6 0.000000032 -0.000001402 -0.000000854 19 6 0.000000328 0.000001256 0.000001054 20 6 0.000000013 -0.000000677 -0.000000443 21 6 -0.000000713 -0.000001029 -0.000000624 22 6 -0.000000790 -0.000000339 -0.000000080 23 6 -0.000000004 0.000000725 0.000000386 24 6 0.000000799 0.000001095 0.000000382 25 6 0.000000712 0.000000401 0.000000100 26 6 0.000000510 0.000000162 0.000000008 27 6 0.000001206 0.000001271 0.000000579 28 6 0.000001409 0.000001609 0.000000781 29 6 0.000001144 0.000000872 0.000000340 30 6 0.000000472 -0.000000209 -0.000000207 31 6 0.000000115 -0.000000542 -0.000000378 32 1 -0.000002999 0.000003043 0.000002488 33 1 -0.000002292 0.000000718 0.000000870 34 1 0.000000544 0.000000448 0.000000192 35 1 0.000000353 -0.000001985 -0.000001338 36 1 -0.000000696 -0.000003155 -0.000001881 37 1 -0.000001279 -0.000001899 -0.000000968 38 1 -0.000001221 -0.000000700 -0.000000190 39 1 0.000001397 0.000001900 0.000000984 40 1 0.000001330 0.000000696 0.000000226 41 1 0.000001449 0.000001852 0.000000917 42 1 0.000001366 0.000001158 0.000000492 43 1 0.000000151 -0.000000804 -0.000000537 44 1 -0.000001850 -0.000001052 -0.000000317 45 1 -0.000001685 -0.000000581 -0.000000087 46 1 0.000002719 -0.000000430 -0.000000764 47 1 0.000002731 -0.000001927 -0.000001729 48 1 0.000002601 -0.000000955 -0.000001082 ------------------------------------------------------------------- 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 0.000000269 RMS 0.000000028 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= 2.73D-12 DEPred=-2.32D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.30799371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 -0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 -0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 -0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 -0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08252 0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 -0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 -0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14062 D3 0.00747 -0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 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0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.358568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995474 7.984137 6.706142 2 9 0 -2.014573 10.796672 2.824238 3 9 0 2.463417 9.476744 0.054009 4 8 0 1.049186 8.394199 4.507040 5 7 0 1.083132 11.159731 5.095707 6 7 0 2.108409 10.875181 5.925182 7 7 0 2.701492 12.489258 4.454481 8 7 0 -0.529409 7.361503 6.476528 9 7 0 3.815036 4.264630 11.912756 10 6 0 3.051150 11.699310 5.502493 11 6 0 1.454724 12.114448 4.224618 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084152 9.167633 4.204679 14 6 0 -1.387670 8.321919 4.372471 15 6 0 -1.376569 7.099656 3.447253 16 6 0 -1.519659 7.874141 5.799959 17 6 0 -2.201428 7.296655 8.061840 18 6 0 -0.888154 7.035745 7.764559 19 6 0 3.016163 4.736809 11.211173 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089837 6.417471 10.052389 22 6 0 0.857304 5.853097 10.892014 23 6 0 2.034602 5.316314 10.349438 24 6 0 2.251946 5.351316 8.964666 25 6 0 1.295231 5.914996 8.134223 26 6 0 0.062677 9.644582 2.768713 27 6 0 1.203456 9.323690 2.033175 28 6 0 1.350296 9.800760 0.738577 29 6 0 0.393820 10.599939 0.128342 30 6 0 -0.749690 10.926430 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024243 11.735321 5.973438 33 1 0 0.793838 12.501175 3.462053 34 1 0 0.850299 7.942212 5.352176 35 1 0 -2.242557 8.956600 4.125283 36 1 0 -2.739555 7.104317 8.979504 37 1 0 -0.985686 6.852018 10.484584 38 1 0 0.697522 5.832683 11.965099 39 1 0 3.163959 4.934981 8.549189 40 1 0 1.454670 5.937254 7.061541 41 1 0 1.972487 8.706369 2.480784 42 1 0 0.542984 10.955986 -0.885294 43 1 0 -1.530229 11.547963 0.425601 44 1 0 -0.974827 11.057144 4.873914 45 1 0 -0.276663 10.078841 6.177621 46 1 0 -0.498248 6.482897 3.650944 47 1 0 -2.273615 6.494572 3.601253 48 1 0 -1.346434 7.412659 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893025 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622064 4.241500 4.795982 0.000000 5 N 5.414141 3.858389 5.491481 2.827694 0.000000 6 N 5.917572 5.159555 6.045853 3.047680 1.349144 7 N 7.604046 5.269138 5.338172 4.416151 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351264 9 N 9.344871 12.619551 13.023935 8.918963 10.073623 10 C 7.198121 5.800807 5.913646 3.990306 2.080796 11 C 6.559092 3.966563 5.036757 3.752929 1.344753 12 C 4.052487 3.005827 5.794335 2.422952 1.442408 13 C 4.016688 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441639 3.831595 15 C 3.744799 3.803041 5.648907 2.946740 5.025111 16 C 1.735309 4.200124 7.172808 2.922510 4.250364 17 C 1.714951 6.302183 9.520448 4.940415 5.874490 18 C 2.541750 6.310322 8.754662 4.026179 5.293015 19 C 8.184145 11.505256 12.134860 7.886121 9.076864 20 C 3.979980 7.583738 9.424506 4.683723 5.987632 21 C 4.700483 8.667651 10.763172 5.996309 6.959424 22 C 6.075093 9.888156 11.540052 6.874731 7.861841 23 C 6.759627 10.151787 11.112557 6.676679 7.915334 24 C 6.290318 9.249862 9.821594 5.529576 7.076204 25 C 4.973019 7.936089 8.907332 4.400391 6.065048 26 C 5.254780 2.375997 3.627857 2.357634 2.958362 27 C 6.423553 3.626454 2.351176 2.647217 3.572763 28 C 7.602478 4.082177 1.346351 4.033658 4.571955 29 C 7.848388 3.620348 2.355913 4.946492 5.046111 30 C 6.926489 2.346925 3.614112 4.796912 4.628832 31 C 5.593847 1.355670 4.073099 3.684500 3.622580 32 H 7.992788 6.875014 6.525105 4.707906 3.122795 33 H 6.729534 3.346537 4.852777 4.245522 2.133539 34 H 4.077371 4.769267 5.746957 0.978828 3.236112 35 H 2.858916 2.265073 6.244359 3.361191 4.105572 36 H 2.451072 7.214318 10.600179 6.001774 6.792878 37 H 4.426914 8.677546 11.295238 6.500005 7.202527 38 H 6.776696 10.749511 12.580606 7.893522 8.701418 39 H 7.115673 9.692867 9.658491 5.725157 7.416461 40 H 4.911194 7.321498 7.915243 3.567418 5.592568 41 H 6.561700 4.514862 2.593015 2.248477 3.694288 42 H 8.887208 4.508559 2.599714 5.991349 6.008798 43 H 7.368378 2.559783 4.514116 5.766953 5.365657 44 H 4.108947 2.313026 6.127861 3.364893 2.072417 45 H 3.472614 3.844579 6.735666 2.717855 2.046437 46 H 4.221860 4.646648 5.538278 2.603945 5.144014 47 H 3.518554 4.379375 6.626897 3.933197 5.938422 48 H 4.646046 3.475289 4.927549 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428092 6.389153 0.000000 9 N 9.080914 11.158421 7.616915 0.000000 10 C 1.321595 1.358164 5.708390 9.846291 0.000000 11 C 2.203407 1.322025 5.621243 11.238246 2.086595 12 C 2.430439 3.594993 3.343565 9.958885 3.466709 13 C 3.268513 4.342281 2.936267 9.932652 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704366 6.833220 3.156383 10.327385 6.707124 16 C 4.710075 6.397479 1.304278 8.879968 5.967638 17 C 5.995486 8.000925 2.305009 7.760191 7.315955 18 C 5.206148 7.320040 1.376169 6.856137 6.510292 19 C 8.151400 10.288458 6.471241 1.163345 9.003703 20 C 5.573503 7.803291 2.454856 5.389480 6.795820 21 C 6.460441 8.717494 3.724406 4.831534 7.646252 22 C 7.173285 9.427699 4.867728 3.509035 8.248522 23 C 7.104963 9.308404 5.075074 2.592286 8.078916 24 C 6.306517 8.455418 4.238823 3.509326 7.274778 25 C 5.490406 7.664137 2.858259 4.832229 6.592991 26 C 3.957612 4.230525 4.394418 11.253338 4.541633 27 C 4.286466 4.257659 5.157168 11.402656 4.592789 28 C 5.350700 4.781390 6.512093 12.711647 5.402989 29 C 6.051358 5.254555 7.186048 13.809898 6.095204 30 C 5.823449 5.228175 6.663108 13.695452 6.055947 31 C 4.846469 4.735923 5.331370 12.482961 5.329573 32 H 2.100616 2.150656 6.333966 9.546229 1.081663 33 H 3.230938 2.150396 6.103628 12.181244 3.146719 34 H 3.242451 4.990832 1.872160 8.084274 4.356848 35 H 5.084437 6.085365 3.317765 10.924915 6.119027 36 H 6.859377 8.892605 3.348997 7.722076 8.169200 37 H 6.822567 9.040791 4.065990 5.637481 8.038253 38 H 7.993622 10.234026 5.828127 3.490047 9.040031 39 H 6.579177 8.605092 4.881075 3.490968 7.419651 40 H 5.108993 7.161012 2.511433 5.648299 6.179051 41 H 4.072604 4.328646 4.902461 10.587074 4.387702 42 H 6.988539 5.960140 8.262370 14.807790 6.902699 43 H 6.628553 5.918224 7.425753 14.614155 6.840086 44 H 3.262610 3.967644 4.052719 10.891572 4.125043 45 H 2.527144 4.201040 2.745387 9.134486 3.762454 46 H 5.590973 6.852764 2.959197 9.580327 6.575517 47 H 6.617592 7.836833 3.472900 10.541603 7.684864 48 H 6.029048 6.810066 4.157566 11.271055 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324493 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811080 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953140 2.505738 1.501881 2.481033 17 C 7.162601 4.732608 4.781329 3.914692 4.691867 18 C 6.619176 4.331634 4.226596 3.661970 4.345315 19 C 10.280058 8.883223 8.850713 8.889016 9.228087 20 C 7.320541 5.299245 5.225585 4.916118 5.463734 21 C 8.294825 6.323208 6.462131 6.129662 6.763791 22 C 9.166003 7.399220 7.522829 7.323895 7.872012 23 C 9.168659 7.597675 7.555121 7.514636 7.902946 24 C 8.297203 6.772483 6.532926 6.569593 6.831154 25 C 7.331006 5.582354 5.284285 5.209800 5.523552 26 C 3.187113 2.502819 1.520209 2.534755 3.001415 27 C 3.557230 3.558727 2.529371 3.631774 3.688153 28 C 4.185276 4.691546 3.804255 4.784205 4.697732 29 C 4.494300 5.048773 4.347008 5.135729 5.138232 30 C 4.200958 4.366715 3.844401 4.425721 4.666323 31 C 3.552300 3.092131 2.557080 3.118731 3.625148 32 H 3.131220 4.453972 5.157561 6.595697 7.552468 33 H 1.080664 2.847655 3.526310 4.801460 5.821279 34 H 4.363974 2.663330 1.921356 2.472349 3.049192 35 H 4.863307 2.745129 2.170150 1.093048 2.158217 36 H 8.080986 5.685915 5.840154 4.953272 5.697680 37 H 8.534398 6.468447 6.753669 6.299216 7.052527 38 H 9.997449 8.253890 8.482749 8.257865 8.857809 39 H 8.553838 7.242120 6.880432 7.045116 7.164633 40 H 6.797489 5.117078 4.578754 4.582208 4.736050 41 H 3.863164 3.802518 2.722929 3.875170 3.838198 42 H 5.318317 6.093917 5.431328 6.189493 6.109577 43 H 4.864502 5.049447 4.694522 5.099555 5.379724 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753122 4.188107 46 H 5.988119 4.210843 2.772347 2.166489 1.092396 47 H 6.772895 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716931 3.032172 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451252 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217405 5.715644 10.202178 6.705159 27 C 4.868799 7.214354 6.516003 10.419262 7.308580 28 C 6.129118 8.515602 7.875303 11.751340 8.693168 29 C 6.577128 8.977048 8.524010 12.809454 9.495017 30 C 5.864771 8.201849 7.933824 12.641746 9.044876 31 C 4.513985 6.830115 6.574569 11.406491 7.713096 32 H 6.758229 7.926043 7.030347 8.799390 7.104489 33 H 5.676928 7.564171 7.156227 11.192541 8.008408 34 H 2.412850 4.131835 3.108616 7.020927 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766930 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236388 9.647090 6.839884 42 H 7.644924 10.048567 9.603979 13.824590 10.567638 43 H 6.510054 8.765630 8.639021 13.542158 9.826065 44 H 3.359451 5.080226 4.953281 9.799769 6.063455 45 H 2.558978 3.872410 3.486076 8.044666 4.415512 46 H 2.756285 4.797815 4.168873 8.518038 5.050295 47 H 2.702955 4.532702 4.421028 9.433046 5.596884 48 H 3.435156 5.726859 5.396925 10.189356 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410865 1.386606 0.000000 26 C 7.968026 8.999712 8.949290 7.849514 6.649639 27 C 8.627080 9.520708 9.268770 8.057584 6.989306 28 C 10.013377 10.905017 10.627661 9.395695 8.354506 29 C 10.780244 11.773019 11.622378 10.444200 9.319622 30 C 10.267452 11.363582 11.376930 10.291429 9.073738 31 C 8.911872 10.034647 10.110802 9.076655 7.824030 32 H 7.864033 8.295930 8.019457 7.269388 6.781790 33 H 9.012484 9.970221 10.029846 9.139219 8.090632 34 H 5.029979 5.920664 5.768062 4.661270 3.470929 35 H 6.797938 8.064088 8.383668 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878727 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878099 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174438 8.951737 8.568083 7.305834 6.341278 42 H 11.858815 12.839130 12.658990 11.461004 10.359978 43 H 11.003259 12.152268 12.248429 11.207985 9.956726 44 H 7.009021 8.164333 8.484996 7.726758 6.498035 45 H 5.334263 6.431819 6.740005 6.042432 4.861764 46 H 6.414794 7.393732 7.255761 6.089310 4.861982 47 H 6.811166 7.960486 8.092405 7.110129 5.798309 48 H 7.818126 8.910500 8.888984 7.764515 6.488348 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507763 5.412807 6.188400 6.973823 7.048257 33 H 3.029098 3.507976 3.875462 3.858541 3.417125 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271820 8.290021 9.587000 10.019006 9.199504 37 H 8.272372 9.073468 10.446844 11.099626 10.461875 38 H 9.975326 10.539745 11.925039 12.764317 12.310584 39 H 8.075407 8.097084 9.379277 10.520270 10.510325 40 H 5.840402 6.067580 7.410631 8.422309 8.265253 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739273 3.977384 4.907720 4.960110 4.030727 45 H 3.453170 4.465136 5.683971 6.108590 5.413744 46 H 3.330048 3.685522 4.786148 5.491315 5.257805 47 H 4.009233 4.748979 5.679659 6.002530 5.433626 48 H 2.665101 3.207615 3.966973 4.283604 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364384 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428309 4.984733 4.935575 0.000000 35 H 2.822147 7.099982 4.714189 3.478507 0.000000 36 H 7.829285 8.731070 8.488416 5.171715 5.219332 37 H 9.082415 8.324450 9.186709 5.558864 6.815401 38 H 10.966863 9.044789 10.806473 6.942925 8.936758 39 H 9.374402 7.322513 9.420389 4.961587 8.060694 40 H 7.073846 6.434614 7.515190 2.703155 5.604244 41 H 3.371245 5.057952 4.093001 3.176182 4.531401 42 H 3.392061 7.731024 4.620602 6.934213 6.071463 43 H 2.137768 7.852755 3.940804 6.552824 4.572769 44 H 2.797191 5.163291 2.684540 3.641789 2.565126 45 H 4.096349 4.613395 3.793150 2.552761 3.055528 46 H 4.260152 7.309915 6.158314 2.615793 3.063792 47 H 4.433395 8.529697 6.745956 3.862672 2.517371 48 H 3.079702 7.765083 5.621473 3.717435 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757326 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732137 9.991789 7.243515 5.377683 42 H 11.087139 12.184150 13.834910 11.494846 9.443042 43 H 9.714819 11.114475 13.068562 11.478659 9.188329 44 H 5.966152 7.011620 8.965302 8.253368 6.074656 45 H 4.771182 5.428170 7.243880 6.627331 4.575104 46 H 5.814050 6.860939 8.424834 6.308772 3.967844 47 H 5.432723 7.011902 8.900544 7.515424 5.117060 48 H 6.732095 8.111674 9.907495 8.018150 5.634686 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956716 4.509641 0.000000 45 H 4.539709 7.164215 6.067576 1.773178 0.000000 46 H 3.523866 6.455241 6.092841 4.758836 4.400455 47 H 4.916999 6.925789 6.014495 4.911577 4.844840 48 H 3.563059 5.188500 4.586301 4.420279 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717329548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173270188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000006 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1611 1395. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000251 -0.000002993 -0.000001936 2 9 -0.000000537 -0.000001573 -0.000000893 3 9 0.000002055 0.000002646 0.000001331 4 8 0.000000631 0.000000719 0.000000503 5 7 -0.000001926 0.000000650 0.000000895 6 7 -0.000002430 0.000001541 0.000001246 7 7 -0.000002827 0.000002324 0.000001944 8 7 0.000000431 -0.000000865 -0.000000664 9 7 0.000000160 0.000001944 0.000001256 10 6 -0.000002676 0.000002158 0.000001975 11 6 -0.000002406 0.000000991 0.000001031 12 6 -0.000001374 -0.000000255 0.000000086 13 6 0.000000048 -0.000000168 -0.000000134 14 6 0.000000747 -0.000001245 -0.000000964 15 6 0.000002304 -0.000001226 -0.000001211 16 6 0.000000456 -0.000001607 -0.000001049 17 6 -0.000000315 -0.000002595 -0.000001479 18 6 0.000000039 -0.000001370 -0.000000996 19 6 -0.000000063 0.000001457 0.000000744 20 6 0.000000024 -0.000000691 -0.000000499 21 6 -0.000000644 -0.000001126 -0.000000449 22 6 -0.000000693 -0.000000387 -0.000000139 23 6 0.000000168 0.000000660 0.000000381 24 6 0.000000801 0.000001081 0.000000648 25 6 0.000000787 0.000000414 0.000000153 26 6 0.000000536 0.000000178 0.000000002 27 6 0.000001069 0.000001281 0.000000673 28 6 0.000001609 0.000001565 0.000000642 29 6 0.000001088 0.000000871 0.000000379 30 6 0.000000377 -0.000000190 -0.000000199 31 6 0.000000279 -0.000000561 -0.000000367 32 1 -0.000002979 0.000003057 0.000002511 33 1 -0.000002280 0.000000688 0.000000846 34 1 0.000000532 0.000000524 0.000000101 35 1 0.000000371 -0.000001994 -0.000001312 36 1 -0.000000754 -0.000003141 -0.000001880 37 1 -0.000001316 -0.000001906 -0.000000964 38 1 -0.000001244 -0.000000704 -0.000000239 39 1 0.000001364 0.000001943 0.000000968 40 1 0.000001341 0.000000700 0.000000209 41 1 0.000001468 0.000001848 0.000000902 42 1 0.000001378 0.000001158 0.000000468 43 1 0.000000173 -0.000000800 -0.000000552 44 1 -0.000001811 -0.000001022 -0.000000289 45 1 -0.000001716 -0.000000694 -0.000000130 46 1 0.000002692 -0.000000421 -0.000000765 47 1 0.000002727 -0.000001907 -0.000001713 48 1 0.000002591 -0.000000955 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000037 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.86D-11 DEPred=-6.36D-12 R= 4.51D+00 Trust test= 4.51D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.47141002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -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 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.010480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706138 2 9 0 -2.014575 10.796681 2.824240 3 9 0 2.463399 9.476729 0.053994 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083140 11.159724 5.095714 6 7 0 2.108397 10.875177 5.925214 7 7 0 2.701524 12.489227 4.454501 8 7 0 -0.529408 7.361510 6.476527 9 7 0 3.815044 4.264649 11.912757 10 6 0 3.051154 11.699290 5.502532 11 6 0 1.454758 12.114423 4.224617 12 6 0 -0.144501 10.404040 5.144507 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387673 8.321924 4.372470 15 6 0 -1.376575 7.099661 3.447251 16 6 0 -1.519660 7.874145 5.799958 17 6 0 -2.201429 7.296648 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016170 4.736825 11.211173 20 6 0 0.111805 6.450761 8.664152 21 6 0 -0.089846 6.417453 10.052384 22 6 0 0.857296 5.853083 10.892010 23 6 0 2.034608 5.316326 10.349437 24 6 0 2.251963 5.351349 8.964668 25 6 0 1.295246 5.915026 8.134224 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203446 9.323685 2.033166 28 6 0 1.350282 9.800752 0.738566 29 6 0 0.393807 10.599933 0.128334 30 6 0 -0.749699 10.926431 0.851599 31 6 0 -0.894280 10.448270 2.144982 32 1 0 4.024237 11.735300 5.973497 33 1 0 0.793891 12.501144 3.462033 34 1 0 0.850297 7.942219 5.352174 35 1 0 -2.242560 8.956606 4.125284 36 1 0 -2.739559 7.104306 8.979498 37 1 0 -0.985706 6.851980 10.484578 38 1 0 0.697505 5.832652 11.965094 39 1 0 3.163986 4.935034 8.549192 40 1 0 1.454694 5.937299 7.061544 41 1 0 1.972476 8.706363 2.480774 42 1 0 0.542967 10.955977 -0.885304 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974820 11.057156 4.873907 45 1 0 -0.276673 10.078844 6.177616 46 1 0 -0.498254 6.482901 3.650940 47 1 0 -2.273622 6.494578 3.601254 48 1 0 -1.346443 7.412665 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622065 4.241499 4.795983 0.000000 5 N 5.414146 3.858398 5.491496 2.827684 0.000000 6 N 5.917561 5.159565 6.045900 3.047686 1.349144 7 N 7.604051 5.269161 5.338193 4.416130 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351250 9 N 9.344871 12.619550 13.023939 8.918963 10.073601 10 C 7.198113 5.800825 5.913696 3.990300 2.080796 11 C 6.559105 3.966582 5.036753 3.752903 1.344753 12 C 4.052495 3.005825 5.794339 2.422951 1.442408 13 C 4.016690 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744793 3.803044 5.648898 2.946742 5.025111 16 C 1.735309 4.200125 7.172805 2.922510 4.250359 17 C 1.714952 6.302187 9.520447 4.940416 5.874489 18 C 2.541750 6.310324 8.754660 4.026180 5.293006 19 C 8.184145 11.505255 12.134862 7.886121 9.076842 20 C 3.979980 7.583739 9.424505 4.683723 5.987618 21 C 4.700482 8.667658 10.763180 5.996317 6.959425 22 C 6.075093 9.888161 11.540060 6.874737 7.861838 23 C 6.759627 10.151787 11.112559 6.676679 7.915314 24 C 6.290320 9.249856 9.821587 5.529568 7.076169 25 C 4.973020 7.936083 8.907324 4.400382 6.065013 26 C 5.254782 2.375997 3.627857 2.357634 2.958370 27 C 6.423553 3.626454 2.351176 2.647218 3.572773 28 C 7.602477 4.082177 1.346350 4.033659 4.571970 29 C 7.848387 3.620348 2.355913 4.946493 5.046129 30 C 6.926491 2.346925 3.614112 4.796913 4.628848 31 C 5.593850 1.355670 4.073099 3.684500 3.622593 32 H 7.992774 6.875034 6.525172 4.707906 3.122795 33 H 6.729558 3.346559 4.852739 4.245488 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236097 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214322 10.600178 6.001776 6.792879 37 H 4.426912 8.677559 11.295252 6.500018 7.202543 38 H 6.776695 10.749520 12.580619 7.893532 8.701424 39 H 7.115674 9.692857 9.658478 5.725143 7.416413 40 H 4.911197 7.321487 7.915226 3.567398 5.592518 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887207 4.508560 2.599714 5.991349 6.008817 43 H 7.368380 2.559783 4.514116 5.766954 5.365674 44 H 4.108968 2.313023 6.127859 3.364892 2.072418 45 H 3.472616 3.844571 6.735672 2.717857 2.046436 46 H 4.221854 4.646650 5.538268 2.603948 5.144011 47 H 3.518544 4.379377 6.626888 3.933199 5.938421 48 H 4.646041 3.475291 4.927540 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428071 6.389130 0.000000 9 N 9.080881 11.158368 7.616916 0.000000 10 C 1.321595 1.358164 5.708364 9.846238 0.000000 11 C 2.203407 1.322025 5.621227 11.238211 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268521 4.342278 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833218 3.156386 10.327391 6.707127 16 C 4.710062 6.397470 1.304278 8.879969 5.967624 17 C 5.995467 8.000918 2.305009 7.760191 7.315937 18 C 5.206124 7.320021 1.376169 6.856137 6.510265 19 C 8.151367 10.288408 6.471241 1.163345 9.003651 20 C 5.573474 7.803261 2.454857 5.389480 6.795784 21 C 6.460426 8.717481 3.724408 4.831534 7.646231 22 C 7.173266 9.427678 4.867730 3.509034 8.248493 23 C 7.104929 9.308359 5.075075 2.592286 8.078867 24 C 6.306470 8.455354 4.238822 3.509326 7.274713 25 C 5.490359 7.664078 2.858258 4.832229 6.592930 26 C 3.957635 4.230535 4.394417 11.253338 4.541655 27 C 4.286502 4.257670 5.157167 11.402658 4.592823 28 C 5.350743 4.781414 6.512091 12.711649 5.403034 29 C 6.051397 5.254590 7.186047 13.809899 6.095251 30 C 5.823479 5.228209 6.663107 13.695453 6.055986 31 C 4.846491 4.735947 5.331369 12.482962 5.329601 32 H 2.100616 2.150657 6.333937 9.546161 1.081664 33 H 3.230938 2.150396 6.103616 12.181213 3.146720 34 H 3.242443 4.990806 1.872158 8.084275 4.356830 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859358 8.892601 3.348997 7.722077 8.169182 37 H 6.822565 9.040799 4.065993 5.637479 8.038249 38 H 7.993611 10.234016 5.828129 3.490046 9.040012 39 H 6.579120 8.605009 4.881074 3.490969 7.419571 40 H 5.108935 7.160937 2.511430 5.648299 6.178976 41 H 4.072641 4.328645 4.902458 10.587077 4.387731 42 H 6.988580 5.960179 8.262369 14.807792 6.902750 43 H 6.628581 5.918263 7.425753 14.614156 6.840124 44 H 3.262605 3.967649 4.052725 10.891573 4.125042 45 H 2.527135 4.201039 2.745383 9.134487 3.762448 46 H 5.590979 6.852754 2.959201 9.580335 6.575516 47 H 6.617592 7.836831 3.472903 10.541609 7.684863 48 H 6.029061 6.810070 4.157569 11.271062 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953141 2.505738 1.501882 2.481033 17 C 7.162605 4.732615 4.781332 3.914692 4.691863 18 C 6.619167 4.331638 4.226598 3.661970 4.345315 19 C 10.280025 8.883220 8.850713 8.889017 9.228092 20 C 7.320523 5.299246 5.225587 4.916119 5.463736 21 C 8.294826 6.323221 6.462140 6.129665 6.763791 22 C 9.165995 7.399230 7.522836 7.323898 7.872013 23 C 9.168630 7.597674 7.555122 7.514637 7.902951 24 C 8.297155 6.772470 6.532920 6.569593 6.831162 25 C 7.330961 5.582341 5.284277 5.209800 5.523559 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688147 28 C 4.185276 4.691550 3.804255 4.784202 4.697725 29 C 4.494311 5.048776 4.347008 5.135726 5.138226 30 C 4.200977 4.366716 3.844401 4.425720 4.666321 31 C 3.552313 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595696 7.552473 33 H 1.080664 2.847656 3.526294 4.801458 5.821268 34 H 4.363948 2.663327 1.921355 2.472348 3.049195 35 H 4.863315 2.745128 2.170149 1.093048 2.158218 36 H 8.080994 5.685923 5.840157 4.953271 5.697675 37 H 8.534418 6.468471 6.753684 6.299221 7.052524 38 H 9.997452 8.253906 8.482760 8.257868 8.857808 39 H 8.553773 7.242099 6.880420 7.045114 7.164643 40 H 6.797427 5.117053 4.578738 4.582206 4.736062 41 H 3.863145 3.802522 2.722930 3.875166 3.838192 42 H 5.318331 6.093920 5.431328 6.189490 6.109570 43 H 4.864526 5.049448 4.694522 5.099555 5.379722 44 H 2.728047 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181709 2.753116 4.188103 46 H 5.988105 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971902 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942873 3.760026 2.451211 2.424725 25 C 4.148572 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217407 5.715645 10.202179 6.705160 27 C 4.868797 7.214354 6.516002 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977048 8.524010 12.809455 9.495017 30 C 5.864771 8.201850 7.933825 12.641746 9.044877 31 C 4.513985 6.830118 6.574570 11.406491 7.713097 32 H 6.758212 7.926015 7.030312 8.799324 7.104442 33 H 5.676930 7.564186 7.156225 11.192513 8.008397 34 H 2.412849 4.131835 3.108616 7.020928 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611637 2.942251 37 H 4.824479 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026866 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236387 9.647093 6.839884 42 H 7.644922 10.048567 9.603978 13.824591 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359461 5.080244 4.953292 9.799772 6.063464 45 H 2.558973 3.872414 3.486078 8.044668 4.415514 46 H 2.756285 4.797811 4.168873 8.518045 5.050298 47 H 2.702954 4.532694 4.421026 9.433051 5.596885 48 H 3.435156 5.726855 5.396925 10.189362 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968034 8.999719 8.949290 7.849508 6.649632 27 C 8.627088 9.520715 9.268771 8.057578 6.989298 28 C 10.013386 10.905025 10.627663 9.395689 8.354499 29 C 10.780252 11.773026 11.622379 10.444194 9.319615 30 C 10.267460 11.363589 11.376931 10.291423 9.073731 31 C 8.911880 10.034653 10.110802 9.076649 7.824024 32 H 7.864000 8.295889 8.019396 7.269312 6.781720 33 H 9.012493 9.970221 10.029822 9.139176 8.090592 34 H 5.029986 5.920670 5.768063 4.661265 3.470922 35 H 6.797941 8.064090 8.383668 7.524510 6.151332 36 H 2.940039 4.261529 5.278852 5.290403 4.290516 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174446 8.951745 8.568085 7.305828 6.341270 42 H 11.858823 12.839138 12.658991 11.460997 10.359971 43 H 11.003267 12.152275 12.248430 11.207979 9.956720 44 H 7.009041 8.164349 8.485000 7.726752 6.498028 45 H 5.334278 6.431832 6.740007 6.042423 4.861752 46 H 6.414794 7.393734 7.255767 6.089320 4.861992 47 H 6.811161 7.960483 8.092410 7.110141 5.798320 48 H 7.818127 8.910502 8.888989 7.764522 6.488355 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507791 5.412851 6.188458 6.973881 7.048303 33 H 3.029078 3.507940 3.875430 3.858526 3.417127 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009088 5.062269 4.101933 36 H 7.271823 8.290021 9.587000 10.019007 9.199506 37 H 8.272386 9.073482 10.446858 11.099640 10.461889 38 H 9.975336 10.539757 11.925052 12.764329 12.310595 39 H 8.075395 8.097072 9.379265 10.520258 10.510314 40 H 5.840388 6.067563 7.410615 8.422294 8.265240 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465140 5.683976 6.108592 5.413743 46 H 3.330047 3.685516 4.786141 5.491309 5.257802 47 H 4.009232 4.748973 5.679652 6.002524 5.433623 48 H 2.665100 3.207609 3.966966 4.283598 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364416 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984717 4.935546 0.000000 35 H 2.822147 7.099984 4.714200 3.478506 0.000000 36 H 7.829288 8.731042 8.488436 5.171715 5.219331 37 H 9.082429 8.324434 9.186739 5.558876 6.815406 38 H 10.966873 9.044757 10.806485 6.942934 8.936760 39 H 9.374391 7.322421 9.420327 4.961577 8.060691 40 H 7.073833 6.434533 7.515132 2.703137 5.604242 41 H 3.371245 5.057994 4.092957 3.176183 4.531398 42 H 3.392061 7.731089 4.620589 6.934213 6.071461 43 H 2.137768 7.852800 3.940819 6.552823 4.572769 44 H 2.797188 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793156 2.552760 3.055519 46 H 4.260152 7.309918 6.158293 2.615797 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079702 7.765099 5.621461 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757332 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732151 9.991801 7.243502 5.377664 42 H 11.087139 12.184164 13.834922 11.494834 9.443027 43 H 9.714822 11.114489 13.068573 11.478648 9.188317 44 H 5.966172 7.011652 8.965325 8.253352 6.074639 45 H 4.771187 5.428196 7.243899 6.627314 4.575080 46 H 5.814045 6.860936 8.424834 6.308786 3.967860 47 H 5.432713 7.011891 8.900537 7.515441 5.117080 48 H 6.732090 8.111673 9.907496 8.018159 5.634696 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539716 7.164217 6.067573 1.773178 0.000000 46 H 3.523859 6.455235 6.092839 4.758842 4.400455 47 H 4.916993 6.925782 6.014494 4.911583 4.844834 48 H 3.563053 5.188493 4.586299 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717395876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173336825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3454 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3027 2457. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000175 -0.000003045 -0.000001828 2 9 -0.000000473 -0.000001595 -0.000000951 3 9 0.000002174 0.000002637 0.000001267 4 8 0.000000643 0.000000783 0.000000208 5 7 -0.000002224 0.000000766 0.000000699 6 7 -0.000001980 0.000001296 0.000001396 7 7 -0.000002832 0.000001949 0.000001826 8 7 0.000000426 -0.000000904 -0.000000661 9 7 0.000000109 0.000001949 0.000001211 10 6 -0.000002758 0.000002470 0.000001985 11 6 -0.000002309 0.000001323 0.000001288 12 6 -0.000001491 -0.000000514 -0.000000031 13 6 0.000000213 -0.000000125 -0.000000131 14 6 0.000000762 -0.000001319 -0.000000941 15 6 0.000002297 -0.000001046 -0.000001060 16 6 0.000000278 -0.000001670 -0.000001172 17 6 -0.000000442 -0.000002507 -0.000001645 18 6 -0.000000023 -0.000001410 -0.000000762 19 6 0.000000077 0.000001430 0.000000828 20 6 0.000000036 -0.000000678 -0.000000376 21 6 -0.000000734 -0.000001020 -0.000000625 22 6 -0.000000512 -0.000000470 -0.000000172 23 6 0.000000030 0.000000683 0.000000514 24 6 0.000000778 0.000001075 0.000000598 25 6 0.000000779 0.000000367 0.000000093 26 6 0.000000484 0.000000187 0.000000074 27 6 0.000001304 0.000001246 0.000000501 28 6 0.000001311 0.000001621 0.000000856 29 6 0.000001167 0.000000872 0.000000329 30 6 0.000000546 -0.000000230 -0.000000245 31 6 0.000000019 -0.000000472 -0.000000365 32 1 -0.000003029 0.000003042 0.000002462 33 1 -0.000002306 0.000000707 0.000000883 34 1 0.000000587 0.000000362 0.000000301 35 1 0.000000333 -0.000001966 -0.000001342 36 1 -0.000000635 -0.000003155 -0.000001885 37 1 -0.000001296 -0.000001873 -0.000000982 38 1 -0.000001236 -0.000000680 -0.000000225 39 1 0.000001355 0.000001912 0.000000979 40 1 0.000001308 0.000000709 0.000000181 41 1 0.000001448 0.000001846 0.000000928 42 1 0.000001357 0.000001153 0.000000517 43 1 0.000000144 -0.000000809 -0.000000531 44 1 -0.000001856 -0.000001005 -0.000000369 45 1 -0.000001701 -0.000000567 -0.000000028 46 1 0.000002724 -0.000000433 -0.000000767 47 1 0.000002721 -0.000001944 -0.000001734 48 1 0.000002602 -0.000000947 -0.000001096 ------------------------------------------------------------------- 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 0.000000242 RMS 0.000000043 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= 4.18D-11 DEPred=-1.01D-11 R=-4.14D+00 Trust test=-4.14D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.33947102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 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D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.325487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995474 7.984138 6.706143 2 9 0 -2.014573 10.796670 2.824237 3 9 0 2.463421 9.476746 0.054011 4 8 0 1.049186 8.394198 4.507041 5 7 0 1.083131 11.159732 5.095707 6 7 0 2.108410 10.875182 5.925178 7 7 0 2.701488 12.489262 4.454478 8 7 0 -0.529409 7.361502 6.476528 9 7 0 3.815036 4.264628 11.912755 10 6 0 3.051149 11.699312 5.502488 11 6 0 1.454720 12.114450 4.224618 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084152 9.167633 4.204679 14 6 0 -1.387670 8.321918 4.372471 15 6 0 -1.376568 7.099656 3.447253 16 6 0 -1.519660 7.874140 5.799959 17 6 0 -2.201428 7.296656 8.061841 18 6 0 -0.888155 7.035745 7.764559 19 6 0 3.016162 4.736807 11.211172 20 6 0 0.111803 6.450756 8.664155 21 6 0 -0.089835 6.417474 10.052389 22 6 0 0.857306 5.853099 10.892015 23 6 0 2.034602 5.316312 10.349437 24 6 0 2.251944 5.351310 8.964666 25 6 0 1.295229 5.914991 8.134222 26 6 0 0.062678 9.644582 2.768714 27 6 0 1.203458 9.323690 2.033177 28 6 0 1.350299 9.800762 0.738579 29 6 0 0.393823 10.599940 0.128343 30 6 0 -0.749688 10.926430 0.851604 31 6 0 -0.894274 10.448265 2.144985 32 1 0 4.024243 11.735324 5.973432 33 1 0 0.793831 12.501178 3.462055 34 1 0 0.850300 7.942211 5.352177 35 1 0 -2.242557 8.956600 4.125283 36 1 0 -2.739555 7.104319 8.979505 37 1 0 -0.985682 6.852025 10.484585 38 1 0 0.697525 5.832689 11.965100 39 1 0 3.163955 4.934972 8.549187 40 1 0 1.454666 5.937246 7.061540 41 1 0 1.972489 8.706370 2.480786 42 1 0 0.542987 10.955987 -0.885292 43 1 0 -1.530227 11.547962 0.425601 44 1 0 -0.974828 11.057143 4.873914 45 1 0 -0.276663 10.078840 6.177622 46 1 0 -0.498247 6.482896 3.650944 47 1 0 -2.273614 6.494571 3.601253 48 1 0 -1.346433 7.412659 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893025 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622064 4.241500 4.795981 0.000000 5 N 5.414141 3.858388 5.491478 2.827695 0.000000 6 N 5.917574 5.159554 6.045846 3.047679 1.349144 7 N 7.604046 5.269135 5.338168 4.416153 2.190412 8 N 2.553796 5.229276 7.394593 2.727143 4.351265 9 N 9.344871 12.619551 13.023933 8.918962 10.073625 10 C 7.198122 5.800805 5.913639 3.990307 2.080797 11 C 6.559091 3.966561 5.036757 3.752932 1.344753 12 C 4.052486 3.005828 5.794334 2.422953 1.442408 13 C 4.016687 2.878526 4.879930 1.405019 2.474862 14 C 2.853971 2.985705 5.900307 2.441640 3.831595 15 C 3.744800 3.803041 5.648908 2.946740 5.025111 16 C 1.735309 4.200124 7.172809 2.922510 4.250365 17 C 1.714951 6.302183 9.520448 4.940414 5.874490 18 C 2.541750 6.310322 8.754661 4.026179 5.293016 19 C 8.184144 11.505256 12.134858 7.886120 9.076866 20 C 3.979980 7.583738 9.424505 4.683722 5.987634 21 C 4.700483 8.667650 10.763169 5.996307 6.959423 22 C 6.075093 9.888155 11.540049 6.874729 7.861840 23 C 6.759627 10.151787 11.112555 6.676678 7.915336 24 C 6.290318 9.249863 9.821593 5.529576 7.076209 25 C 4.973018 7.936090 8.907333 4.400392 6.065053 26 C 5.254780 2.375997 3.627857 2.357634 2.958361 27 C 6.423554 3.626454 2.351176 2.647217 3.572761 28 C 7.602479 4.082177 1.346351 4.033658 4.571952 29 C 7.848388 3.620348 2.355913 4.946492 5.046109 30 C 6.926490 2.346925 3.614112 4.796912 4.628829 31 C 5.593847 1.355670 4.073099 3.684500 3.622579 32 H 7.992790 6.875012 6.525096 4.707906 3.122795 33 H 6.729531 3.346535 4.852781 4.245525 2.133539 34 H 4.077371 4.769268 5.746957 0.978828 3.236114 35 H 2.858916 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214318 10.600179 6.001774 6.792878 37 H 4.426914 8.677544 11.295235 6.500002 7.202523 38 H 6.776696 10.749510 12.580603 7.893519 8.701416 39 H 7.115672 9.692869 9.658492 5.725159 7.416468 40 H 4.911193 7.321500 7.915245 3.567421 5.592576 41 H 6.561700 4.514862 2.593015 2.248476 3.694287 42 H 8.887209 4.508559 2.599714 5.991348 6.008795 43 H 7.368378 2.559783 4.514116 5.766953 5.365655 44 H 4.108945 2.313026 6.127861 3.364893 2.072417 45 H 3.472614 3.844580 6.735665 2.717855 2.046438 46 H 4.221860 4.646648 5.538279 2.603945 5.144015 47 H 3.518556 4.379374 6.626899 3.933197 5.938422 48 H 4.646047 3.475288 4.927551 3.337745 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428095 6.389155 0.000000 9 N 9.080918 11.158427 7.616915 0.000000 10 C 1.321595 1.358164 5.708393 9.846297 0.000000 11 C 2.203407 1.322025 5.621245 11.238250 2.086595 12 C 2.430439 3.594993 3.343566 9.958885 3.466709 13 C 3.268512 4.342281 2.936267 9.932651 4.233653 14 C 4.599200 5.839066 2.466996 10.019263 5.690944 15 C 5.704366 6.833220 3.156382 10.327384 6.707124 16 C 4.710077 6.397480 1.304278 8.879968 5.967639 17 C 5.995488 8.000925 2.305009 7.760191 7.315957 18 C 5.206150 7.320042 1.376169 6.856137 6.510295 19 C 8.151404 10.288464 6.471240 1.163345 9.003708 20 C 5.573507 7.803294 2.454856 5.389480 6.795824 21 C 6.460442 8.717494 3.724405 4.831534 7.646253 22 C 7.173286 9.427700 4.867728 3.509034 8.248524 23 C 7.104966 9.308409 5.075074 2.592286 8.078921 24 C 6.306524 8.455426 4.238823 3.509326 7.274787 25 C 5.490412 7.664145 2.858259 4.832229 6.593000 26 C 3.957608 4.230523 4.394418 11.253336 4.541630 27 C 4.286461 4.257657 5.157168 11.402654 4.592784 28 C 5.350694 4.781386 6.512093 12.711645 5.402983 29 C 6.051352 5.254550 7.186048 13.809896 6.095198 30 C 5.823445 5.228170 6.663108 13.695451 6.055942 31 C 4.846466 4.735920 5.331370 12.482960 5.329570 32 H 2.100616 2.150656 6.333970 9.546236 1.081663 33 H 3.230938 2.150396 6.103629 12.181247 3.146719 34 H 3.242452 4.990835 1.872161 8.084272 4.356850 35 H 5.084437 6.085364 3.317765 10.924914 6.119027 36 H 6.859379 8.892605 3.348997 7.722076 8.169202 37 H 6.822565 9.040788 4.065989 5.637480 8.038251 38 H 7.993621 10.234025 5.828126 3.490047 9.040031 39 H 6.579186 8.605104 4.881076 3.490967 7.419662 40 H 5.109003 7.161023 2.511433 5.648299 6.179062 41 H 4.072598 4.328645 4.902461 10.587072 4.387698 42 H 6.988533 5.960135 8.262370 14.807789 6.902692 43 H 6.628550 5.918218 7.425753 14.614154 6.840081 44 H 3.262610 3.967643 4.052719 10.891571 4.125043 45 H 2.527145 4.201040 2.745388 9.134485 3.762455 46 H 5.590973 6.852766 2.959197 9.580326 6.575517 47 H 6.617592 7.836833 3.472900 10.541602 7.684864 48 H 6.029047 6.810065 4.157566 11.271054 6.880216 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324494 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811080 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953140 2.505738 1.501881 2.481033 17 C 7.162600 4.732607 4.781329 3.914692 4.691867 18 C 6.619177 4.331634 4.226596 3.661970 4.345315 19 C 10.280061 8.883222 8.850712 8.889015 9.228086 20 C 7.320543 5.299245 5.225585 4.916118 5.463734 21 C 8.294824 6.323206 6.462130 6.129662 6.763792 22 C 9.166003 7.399218 7.522827 7.323894 7.872012 23 C 9.168662 7.597676 7.555120 7.514635 7.902945 24 C 8.297209 6.772485 6.532927 6.569593 6.831153 25 C 7.331012 5.582357 5.284286 5.209800 5.523550 26 C 3.187112 2.502818 1.520209 2.534755 3.001416 27 C 3.557230 3.558727 2.529371 3.631775 3.688154 28 C 4.185275 4.691545 3.804255 4.784206 4.697733 29 C 4.494297 5.048773 4.347008 5.135730 5.138233 30 C 4.200955 4.366714 3.844401 4.425721 4.666324 31 C 3.552298 3.092130 2.557080 3.118731 3.625148 32 H 3.131219 4.453972 5.157560 6.595697 7.552467 33 H 1.080664 2.847655 3.526311 4.801460 5.821280 34 H 4.363977 2.663331 1.921356 2.472349 3.049192 35 H 4.863306 2.745128 2.170150 1.093048 2.158217 36 H 8.080985 5.685913 5.840153 4.953272 5.697681 37 H 8.534394 6.468443 6.753667 6.299215 7.052528 38 H 9.997447 8.253887 8.482747 8.257864 8.857809 39 H 8.553847 7.242123 6.880433 7.045116 7.164631 40 H 6.797498 5.117083 4.578757 4.582208 4.736048 41 H 3.863165 3.802517 2.722929 3.875170 3.838200 42 H 5.318315 6.093916 5.431328 6.189494 6.109578 43 H 4.864498 5.049447 4.694522 5.099556 5.379724 44 H 2.728038 1.090511 2.193497 2.811288 4.225927 45 H 3.309928 1.091117 2.181711 2.753122 4.188108 46 H 5.988120 4.210843 2.772347 2.166489 1.092396 47 H 6.772895 4.711547 3.507582 2.172296 1.092948 48 H 5.768990 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716805 1.403196 22 C 5.971901 4.410169 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942871 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217404 5.715644 10.202177 6.705159 27 C 4.868800 7.214354 6.516002 10.419261 7.308579 28 C 6.129119 8.515602 7.875303 11.751338 8.693168 29 C 6.577129 8.977048 8.524010 12.809453 9.495017 30 C 5.864772 8.201849 7.933824 12.641745 9.044876 31 C 4.513985 6.830115 6.574569 11.406490 7.713096 32 H 6.758231 7.926046 7.030351 8.799397 7.104494 33 H 5.676928 7.564170 7.156227 11.192544 8.008409 34 H 2.412851 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882379 4.631250 2.673439 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889235 7.110348 6.236388 9.647089 6.839883 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765630 8.639021 13.542158 9.826065 44 H 3.359450 5.080225 4.953280 9.799769 6.063455 45 H 2.558979 3.872409 3.486076 8.044666 4.415512 46 H 2.756285 4.797816 4.168873 8.518036 5.050295 47 H 2.702956 4.532703 4.421028 9.433045 5.596884 48 H 3.435156 5.726860 5.396925 10.189355 6.502840 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793524 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968024 8.999710 8.949289 7.849515 6.649640 27 C 8.627078 9.520705 9.268769 8.057584 6.989307 28 C 10.013375 10.905014 10.627660 9.395695 8.354507 29 C 10.780243 11.773017 11.622377 10.444200 9.319623 30 C 10.267451 11.363580 11.376930 10.291430 9.073739 31 C 8.911871 10.034645 10.110801 9.076656 7.824031 32 H 7.864036 8.295934 8.019464 7.269399 6.781799 33 H 9.012482 9.970220 10.029848 9.139225 8.090637 34 H 5.029977 5.920662 5.768061 4.661271 3.470930 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940043 4.261531 5.278850 5.290398 4.290511 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174436 8.951734 8.568082 7.305834 6.341279 42 H 11.858813 12.839128 12.658989 11.461004 10.359978 43 H 11.003258 12.152267 12.248428 11.207985 9.956727 44 H 7.009019 8.164332 8.484996 7.726760 6.498037 45 H 5.334260 6.431817 6.740005 6.042434 4.861766 46 H 6.414794 7.393732 7.255760 6.089308 4.861981 47 H 6.811167 7.960487 8.092405 7.110128 5.798307 48 H 7.818126 8.910500 8.888983 7.764514 6.488347 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507759 5.412801 6.188392 6.973815 7.048251 33 H 3.029100 3.507979 3.875465 3.858542 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632112 35 H 2.761830 4.048047 5.009090 5.062272 4.101934 36 H 7.271820 8.290020 9.587000 10.019006 9.199504 37 H 8.272369 9.073465 10.446841 11.099623 10.461873 38 H 9.975323 10.539742 11.925036 12.764314 12.310582 39 H 8.075408 8.097085 9.379278 10.520271 10.510326 40 H 5.840405 6.067582 7.410633 8.422311 8.265255 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465135 5.683970 6.108589 5.413744 46 H 3.330048 3.685523 4.786149 5.491316 5.257806 47 H 4.009233 4.748980 5.679660 6.002531 5.433626 48 H 2.665101 3.207616 3.966974 4.283605 3.886041 31 32 33 34 35 31 C 0.000000 32 H 6.364380 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984735 4.935578 0.000000 35 H 2.822147 7.099982 4.714187 3.478508 0.000000 36 H 7.829285 8.731073 8.488414 5.171714 5.219332 37 H 9.082413 8.324450 9.186704 5.558862 6.815401 38 H 10.966861 9.044791 10.806470 6.942923 8.936757 39 H 9.374403 7.322526 9.420397 4.961589 8.060694 40 H 7.073848 6.434626 7.515198 2.703158 5.604245 41 H 3.371245 5.057947 4.093005 3.176182 4.531401 42 H 3.392061 7.731015 4.620602 6.934213 6.071464 43 H 2.137768 7.852749 3.940802 6.552824 4.572770 44 H 2.797191 5.163292 2.684538 3.641789 2.565125 45 H 4.096349 4.613396 3.793149 2.552761 3.055529 46 H 4.260152 7.309915 6.158317 2.615792 3.063792 47 H 4.433395 8.529697 6.745956 3.862672 2.517371 48 H 3.079702 7.765081 5.621474 3.717435 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726980 2.462551 0.000000 39 H 6.304178 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732134 9.991786 7.243516 5.377685 42 H 11.087139 12.184147 13.834907 11.494847 9.443043 43 H 9.714819 11.114473 13.068560 11.478660 9.188330 44 H 5.966150 7.011616 8.965299 8.253371 6.074659 45 H 4.771181 5.428165 7.243877 6.627334 4.575108 46 H 5.814051 6.860940 8.424834 6.308770 3.967842 47 H 5.432725 7.011904 8.900545 7.515422 5.117057 48 H 6.732096 8.111674 9.907495 8.018148 5.634684 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509641 0.000000 45 H 4.539708 7.164214 6.067576 1.773178 0.000000 46 H 3.523868 6.455242 6.092841 4.758835 4.400456 47 H 4.917000 6.925790 6.014495 4.911575 4.844840 48 H 3.563060 5.188501 4.586301 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717923798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173864364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 1500. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2434 579. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000245 -0.000002987 -0.000001936 2 9 -0.000000540 -0.000001571 -0.000000875 3 9 0.000002040 0.000002645 0.000001341 4 8 0.000000610 0.000000716 0.000000545 5 7 -0.000001881 0.000000594 0.000000922 6 7 -0.000002497 0.000001572 0.000001303 7 7 -0.000002831 0.000002350 0.000002002 8 7 0.000000481 -0.000000874 -0.000000655 9 7 0.000000172 0.000001939 0.000001272 10 6 -0.000002668 0.000002144 0.000001866 11 6 -0.000002378 0.000001003 0.000001003 12 6 -0.000001368 -0.000000204 0.000000098 13 6 0.000000036 -0.000000214 -0.000000110 14 6 0.000000770 -0.000001260 -0.000000984 15 6 0.000002291 -0.000001249 -0.000001243 16 6 0.000000435 -0.000001563 -0.000001031 17 6 -0.000000295 -0.000002598 -0.000001479 18 6 0.000000020 -0.000001373 -0.000001002 19 6 -0.000000022 0.000001425 0.000000777 20 6 0.000000018 -0.000000687 -0.000000522 21 6 -0.000000663 -0.000001126 -0.000000424 22 6 -0.000000783 -0.000000345 -0.000000112 23 6 0.000000206 0.000000644 0.000000384 24 6 0.000000810 0.000001088 0.000000584 25 6 0.000000790 0.000000424 0.000000124 26 6 0.000000525 0.000000177 -0.000000029 27 6 0.000001046 0.000001286 0.000000684 28 6 0.000001653 0.000001561 0.000000609 29 6 0.000001073 0.000000871 0.000000390 30 6 0.000000362 -0.000000184 -0.000000185 31 6 0.000000311 -0.000000588 -0.000000393 32 1 -0.000002984 0.000003049 0.000002523 33 1 -0.000002287 0.000000685 0.000000842 34 1 0.000000504 0.000000558 0.000000061 35 1 0.000000381 -0.000001991 -0.000001313 36 1 -0.000000768 -0.000003142 -0.000001882 37 1 -0.000001310 -0.000001916 -0.000000969 38 1 -0.000001249 -0.000000707 -0.000000228 39 1 0.000001373 0.000001943 0.000000960 40 1 0.000001340 0.000000699 0.000000226 41 1 0.000001464 0.000001852 0.000000901 42 1 0.000001382 0.000001160 0.000000458 43 1 0.000000175 -0.000000800 -0.000000551 44 1 -0.000001810 -0.000001032 -0.000000259 45 1 -0.000001705 -0.000000696 -0.000000154 46 1 0.000002694 -0.000000420 -0.000000762 47 1 0.000002732 -0.000001901 -0.000001712 48 1 0.000002591 -0.000000958 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000046 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -2.77D-11 DEPred=-1.33D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.96381357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56185 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14062 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54003 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66015 -0.00000 0.00000 -0.00003 -0.00003 -0.66018 D19 -2.70906 -0.00000 0.00000 -0.00003 -0.00003 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13449 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.567001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706139 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053992 4 8 0 1.049184 8.394204 4.507036 5 7 0 1.083140 11.159724 5.095714 6 7 0 2.108397 10.875178 5.925216 7 7 0 2.701526 12.489225 4.454501 8 7 0 -0.529407 7.361511 6.476528 9 7 0 3.815044 4.264649 11.912757 10 6 0 3.051155 11.699290 5.502533 11 6 0 1.454760 12.114422 4.224616 12 6 0 -0.144501 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387673 8.321924 4.372470 15 6 0 -1.376576 7.099662 3.447252 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201429 7.296648 8.061836 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016170 4.736825 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089847 6.417450 10.052384 22 6 0 0.857295 5.853080 10.892010 23 6 0 2.034608 5.316325 10.349437 24 6 0 2.251965 5.351352 8.964668 25 6 0 1.295248 5.915029 8.134224 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033166 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448270 2.144982 32 1 0 4.024237 11.735300 5.973500 33 1 0 0.793894 12.501143 3.462031 34 1 0 0.850297 7.942220 5.352174 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104306 8.979498 37 1 0 -0.985708 6.851974 10.484578 38 1 0 0.697502 5.832646 11.965093 39 1 0 3.163989 4.935040 8.549193 40 1 0 1.454697 5.937305 7.061544 41 1 0 1.972476 8.706362 2.480773 42 1 0 0.542966 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425598 44 1 0 -0.974820 11.057157 4.873907 45 1 0 -0.276673 10.078845 6.177616 46 1 0 -0.498254 6.482902 3.650940 47 1 0 -2.273622 6.494578 3.601254 48 1 0 -1.346443 7.412665 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622065 4.241499 4.795983 0.000000 5 N 5.414146 3.858398 5.491498 2.827683 0.000000 6 N 5.917560 5.159565 6.045904 3.047687 1.349144 7 N 7.604051 5.269162 5.338195 4.416129 2.190411 8 N 2.553796 5.229276 7.394591 2.727141 4.351250 9 N 9.344871 12.619551 13.023940 8.918964 10.073601 10 C 7.198113 5.800825 5.913699 3.990300 2.080796 11 C 6.559106 3.966583 5.036753 3.752902 1.344753 12 C 4.052496 3.005825 5.794340 2.422951 1.442408 13 C 4.016690 2.878524 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803044 5.648897 2.946743 5.025111 16 C 1.735309 4.200125 7.172805 2.922510 4.250359 17 C 1.714952 6.302187 9.520447 4.940416 5.874490 18 C 2.541750 6.310324 8.754660 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076842 20 C 3.979980 7.583739 9.424506 4.683724 5.987618 21 C 4.700482 8.667659 10.763181 5.996319 6.959428 22 C 6.075093 9.888162 11.540061 6.874739 7.861840 23 C 6.759628 10.151787 11.112560 6.676679 7.915314 24 C 6.290320 9.249856 9.821587 5.529568 7.076167 25 C 4.973020 7.936082 8.907324 4.400381 6.065011 26 C 5.254781 2.375997 3.627857 2.357635 2.958371 27 C 6.423552 3.626454 2.351176 2.647219 3.572774 28 C 7.602477 4.082177 1.346350 4.033659 4.571971 29 C 7.848387 3.620348 2.355913 4.946493 5.046130 30 C 6.926491 2.346925 3.614112 4.796913 4.628849 31 C 5.593850 1.355670 4.073099 3.684500 3.622593 32 H 7.992773 6.875034 6.525177 4.707906 3.122795 33 H 6.729559 3.346560 4.852737 4.245486 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236097 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214322 10.600178 6.001776 6.792880 37 H 4.426912 8.677561 11.295254 6.500020 7.202548 38 H 6.776694 10.749522 12.580621 7.893534 8.701427 39 H 7.115674 9.692856 9.658477 5.725142 7.416410 40 H 4.911197 7.321485 7.915224 3.567396 5.592513 41 H 6.561698 4.514862 2.593015 2.248478 3.694296 42 H 8.887207 4.508560 2.599714 5.991350 6.008818 43 H 7.368380 2.559783 4.514116 5.766954 5.365674 44 H 4.108968 2.313023 6.127860 3.364892 2.072418 45 H 3.472616 3.844571 6.735673 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518543 4.379378 6.626887 3.933199 5.938421 48 H 4.646040 3.475292 4.927538 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428070 6.389129 0.000000 9 N 9.080881 11.158367 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846237 0.000000 11 C 2.203407 1.322025 5.621226 11.238211 2.086595 12 C 2.430437 3.594993 3.343564 9.958883 3.466709 13 C 3.268522 4.342278 2.936266 9.932653 4.233659 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833218 3.156386 10.327391 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967624 17 C 5.995467 8.000919 2.305009 7.760191 7.315936 18 C 5.206124 7.320021 1.376169 6.856137 6.510264 19 C 8.151366 10.288408 6.471241 1.163345 9.003650 20 C 5.573474 7.803260 2.454857 5.389480 6.795783 21 C 6.460428 8.717483 3.724408 4.831533 7.646232 22 C 7.173268 9.427680 4.867730 3.509034 8.248494 23 C 7.104929 9.308359 5.075075 2.592286 8.078866 24 C 6.306468 8.455350 4.238822 3.509326 7.274709 25 C 5.490356 7.664075 2.858258 4.832229 6.592927 26 C 3.957637 4.230536 4.394417 11.253339 4.541657 27 C 4.286505 4.257671 5.157167 11.402659 4.592825 28 C 5.350746 4.781416 6.512091 12.711650 5.403037 29 C 6.051399 5.254592 7.186047 13.809900 6.095254 30 C 5.823481 5.228211 6.663107 13.695453 6.055988 31 C 4.846493 4.735948 5.331370 12.482962 5.329602 32 H 2.100616 2.150657 6.333936 9.546160 1.081664 33 H 3.230938 2.150396 6.103616 12.181213 3.146720 34 H 3.242443 4.990804 1.872158 8.084276 4.356829 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859358 8.892601 3.348997 7.722077 8.169181 37 H 6.822568 9.040804 4.065994 5.637479 8.038253 38 H 7.993614 10.234019 5.828129 3.490046 9.040015 39 H 6.579116 8.605003 4.881074 3.490969 7.419565 40 H 5.108929 7.160930 2.511430 5.648299 6.178970 41 H 4.072644 4.328646 4.902458 10.587077 4.387733 42 H 6.988583 5.960182 8.262369 14.807793 6.902753 43 H 6.628582 5.918265 7.425753 14.614156 6.840126 44 H 3.262605 3.967649 4.052725 10.891574 4.125042 45 H 2.527134 4.201039 2.745383 9.134488 3.762448 46 H 5.590980 6.852754 2.959201 9.580335 6.575516 47 H 6.617593 7.836831 3.472903 10.541609 7.684863 48 H 6.029062 6.810070 4.157569 11.271062 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413761 2.953141 2.505738 1.501882 2.481033 17 C 7.162606 4.732616 4.781333 3.914692 4.691862 18 C 6.619167 4.331638 4.226598 3.661970 4.345315 19 C 10.280025 8.883221 8.850714 8.889017 9.228092 20 C 7.320523 5.299247 5.225587 4.916119 5.463735 21 C 8.294829 6.323224 6.462142 6.129666 6.763791 22 C 9.165998 7.399232 7.522837 7.323898 7.872012 23 C 9.168629 7.597675 7.555122 7.514637 7.902950 24 C 8.297152 6.772469 6.532919 6.569593 6.831162 25 C 7.330958 5.582340 5.284277 5.209799 5.523559 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494312 5.048777 4.347008 5.135726 5.138226 30 C 4.200978 4.366716 3.844401 4.425720 4.666320 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595696 7.552473 33 H 1.080664 2.847656 3.526293 4.801458 5.821267 34 H 4.363947 2.663327 1.921355 2.472348 3.049195 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685924 5.840158 4.953271 5.697674 37 H 8.534422 6.468475 6.753686 6.299222 7.052524 38 H 9.997456 8.253909 8.482762 8.257869 8.857808 39 H 8.553768 7.242096 6.880419 7.045114 7.164644 40 H 6.797421 5.117050 4.578736 4.582205 4.736063 41 H 3.863145 3.802523 2.722930 3.875166 3.838191 42 H 5.318332 6.093920 5.431328 6.189490 6.109570 43 H 4.864527 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181709 2.753115 4.188103 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715645 10.202179 6.705161 27 C 4.868797 7.214354 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977048 8.524010 12.809456 9.495018 30 C 5.864771 8.201851 7.933825 12.641747 9.044877 31 C 4.513985 6.830118 6.574570 11.406491 7.713097 32 H 6.758211 7.926014 7.030311 8.799323 7.104441 33 H 5.676930 7.564187 7.156226 11.192513 8.008397 34 H 2.412848 4.131835 3.108616 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611637 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409758 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236388 9.647093 6.839884 42 H 7.644922 10.048567 9.603979 13.824592 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359461 5.080245 4.953293 9.799772 6.063464 45 H 2.558973 3.872415 3.486078 8.044668 4.415515 46 H 2.756285 4.797811 4.168873 8.518044 5.050298 47 H 2.702954 4.532694 4.421026 9.433051 5.596885 48 H 3.435156 5.726855 5.396925 10.189362 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949291 7.849508 6.649631 27 C 8.627090 9.520717 9.268772 8.057577 6.989298 28 C 10.013387 10.905026 10.627664 9.395688 8.354498 29 C 10.780254 11.773028 11.622379 10.444193 9.319614 30 C 10.267461 11.363590 11.376932 10.291423 9.073731 31 C 8.911882 10.034655 10.110803 9.076649 7.824023 32 H 7.864002 8.295890 8.019394 7.269307 6.781716 33 H 9.012495 9.970223 10.029822 9.139174 8.090590 34 H 5.029988 5.920671 5.768064 4.661264 3.470921 35 H 6.797941 8.064091 8.383668 7.524510 6.151332 36 H 2.940039 4.261529 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951747 8.568085 7.305827 6.341269 42 H 11.858824 12.839139 12.658992 11.460997 10.359970 43 H 11.003269 12.152276 12.248430 11.207979 9.956719 44 H 7.009043 8.164351 8.485001 7.726751 6.498027 45 H 5.334281 6.431834 6.740008 6.042421 4.861750 46 H 6.414793 7.393733 7.255767 6.089320 4.861992 47 H 6.811160 7.960482 8.092410 7.110141 5.798321 48 H 7.818127 8.910502 8.888989 7.764523 6.488355 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412854 6.188462 6.973885 7.048305 33 H 3.029076 3.507938 3.875429 3.858525 3.417126 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290021 9.587000 10.019007 9.199506 37 H 8.272389 9.073484 10.446861 11.099642 10.461892 38 H 9.975339 10.539759 11.925054 12.764331 12.310597 39 H 8.075394 8.097070 9.379263 10.520256 10.510313 40 H 5.840386 6.067561 7.410613 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907719 4.960107 4.030723 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330047 3.685516 4.786140 5.491309 5.257802 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665100 3.207608 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364418 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984717 4.935544 0.000000 35 H 2.822147 7.099985 4.714201 3.478505 0.000000 36 H 7.829288 8.731041 8.488438 5.171716 5.219331 37 H 9.082432 8.324438 9.186744 5.558878 6.815407 38 H 10.966875 9.044760 10.806489 6.942936 8.936761 39 H 9.374389 7.322415 9.420322 4.961576 8.060691 40 H 7.073832 6.434526 7.515127 2.703134 5.604241 41 H 3.371245 5.057997 4.092955 3.176184 4.531398 42 H 3.392061 7.731093 4.620588 6.934213 6.071461 43 H 2.137768 7.852802 3.940819 6.552823 4.572769 44 H 2.797188 5.163289 2.684555 3.641789 2.565134 45 H 4.096346 4.613386 3.793157 2.552760 3.055519 46 H 4.260152 7.309918 6.158292 2.615797 3.063792 47 H 4.433395 8.529697 6.745950 3.862674 2.517371 48 H 3.079702 7.765100 5.621460 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991804 7.243500 5.377662 42 H 11.087139 12.184166 13.834924 11.494832 9.443025 43 H 9.714822 11.114491 13.068575 11.478647 9.188315 44 H 5.966172 7.011656 8.965328 8.253350 6.074636 45 H 4.771188 5.428200 7.243902 6.627312 4.575077 46 H 5.814045 6.860935 8.424833 6.308786 3.967861 47 H 5.432712 7.011889 8.900536 7.515442 5.117081 48 H 6.732089 8.111672 9.907496 8.018159 5.634696 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956713 4.509638 0.000000 45 H 4.539716 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758842 4.400454 47 H 4.916992 6.925781 6.014494 4.911584 4.844833 48 H 3.563052 5.188492 4.586299 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716928521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172869513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000020 -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 4.22D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2252 853. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000218 -0.000003034 -0.000001864 2 9 -0.000000438 -0.000001603 -0.000000980 3 9 0.000002211 0.000002629 0.000001237 4 8 0.000000626 0.000000804 0.000000186 5 7 -0.000002092 0.000000900 0.000000653 6 7 -0.000002013 0.000001315 0.000001284 7 7 -0.000002866 0.000002071 0.000001609 8 7 0.000000318 -0.000000889 -0.000000620 9 7 0.000000071 0.000001969 0.000001175 10 6 -0.000002788 0.000002290 0.000002263 11 6 -0.000002483 0.000001180 0.000001356 12 6 -0.000001450 -0.000000503 -0.000000030 13 6 0.000000224 -0.000000085 -0.000000176 14 6 0.000000740 -0.000001311 -0.000000930 15 6 0.000002305 -0.000001023 -0.000001040 16 6 0.000000350 -0.000001720 -0.000001150 17 6 -0.000000424 -0.000002513 -0.000001638 18 6 0.000000083 -0.000001419 -0.000000824 19 6 0.000000225 0.000001349 0.000000956 20 6 0.000000024 -0.000000676 -0.000000374 21 6 -0.000000731 -0.000001015 -0.000000689 22 6 -0.000000541 -0.000000458 -0.000000156 23 6 -0.000000059 0.000000731 0.000000474 24 6 0.000000761 0.000001092 0.000000512 25 6 0.000000741 0.000000379 0.000000113 26 6 0.000000491 0.000000196 0.000000073 27 6 0.000001270 0.000001252 0.000000534 28 6 0.000001279 0.000001608 0.000000914 29 6 0.000001180 0.000000883 0.000000287 30 6 0.000000528 -0.000000228 -0.000000226 31 6 0.000000021 -0.000000494 -0.000000299 32 1 -0.000002967 0.000003074 0.000002469 33 1 -0.000002254 0.000000702 0.000000907 34 1 0.000000616 0.000000341 0.000000322 35 1 0.000000330 -0.000001975 -0.000001340 36 1 -0.000000643 -0.000003164 -0.000001857 37 1 -0.000001301 -0.000001877 -0.000000974 38 1 -0.000001231 -0.000000691 -0.000000213 39 1 0.000001375 0.000001909 0.000000989 40 1 0.000001314 0.000000713 0.000000194 41 1 0.000001446 0.000001849 0.000000919 42 1 0.000001356 0.000001154 0.000000513 43 1 0.000000138 -0.000000804 -0.000000537 44 1 -0.000001850 -0.000001013 -0.000000375 45 1 -0.000001708 -0.000000554 -0.000000044 46 1 0.000002716 -0.000000433 -0.000000772 47 1 0.000002715 -0.000001955 -0.000001737 48 1 0.000002601 -0.000000953 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000045 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 6.37D-12 DEPred=-1.57D-11 R=-4.06D-01 Trust test=-4.06D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.83093746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56185 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.384730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984135 6.706142 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476741 0.054007 4 8 0 1.049186 8.394200 4.507040 5 7 0 1.083133 11.159731 5.095708 6 7 0 2.108408 10.875181 5.925186 7 7 0 2.701497 12.489253 4.454482 8 7 0 -0.529409 7.361504 6.476529 9 7 0 3.815038 4.264633 11.912755 10 6 0 3.051151 11.699307 5.502498 11 6 0 1.454729 12.114444 4.224617 12 6 0 -0.144501 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204678 14 6 0 -1.387671 8.321920 4.372471 15 6 0 -1.376571 7.099658 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296652 8.061839 18 6 0 -0.888155 7.035745 7.764559 19 6 0 3.016164 4.736812 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089838 6.417467 10.052388 22 6 0 0.857302 5.853094 10.892014 23 6 0 2.034603 5.316315 10.349437 24 6 0 2.251949 5.351322 8.964666 25 6 0 1.295234 5.915001 8.134223 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203455 9.323689 2.033174 28 6 0 1.350295 9.800759 0.738576 29 6 0 0.393819 10.599938 0.128341 30 6 0 -0.749690 10.926430 0.851603 31 6 0 -0.894276 10.448266 2.144984 32 1 0 4.024243 11.735318 5.973446 33 1 0 0.793845 12.501170 3.462049 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956602 4.125284 36 1 0 -2.739556 7.104314 8.979503 37 1 0 -0.985690 6.852010 10.484583 38 1 0 0.697519 5.832677 11.965098 39 1 0 3.163964 4.934991 8.549189 40 1 0 1.454675 5.937262 7.061542 41 1 0 1.972486 8.706368 2.480783 42 1 0 0.542983 10.955984 -0.885295 43 1 0 -1.530229 11.547963 0.425600 44 1 0 -0.974826 11.057146 4.873913 45 1 0 -0.276665 10.078842 6.177620 46 1 0 -0.498250 6.482898 3.650943 47 1 0 -2.273617 6.494573 3.601253 48 1 0 -1.346436 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414144 3.858390 5.491483 2.827693 0.000000 6 N 5.917572 5.159556 6.045859 3.047681 1.349144 7 N 7.604049 5.269140 5.338173 4.416147 2.190411 8 N 2.553796 5.229276 7.394593 2.727143 4.351262 9 N 9.344871 12.619551 13.023934 8.918962 10.073619 10 C 7.198121 5.800809 5.913652 3.990305 2.080796 11 C 6.559096 3.966565 5.036756 3.752925 1.344753 12 C 4.052490 3.005827 5.794335 2.422952 1.442408 13 C 4.016689 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744797 3.803041 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250364 17 C 1.714951 6.302184 9.520448 4.940415 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184144 11.505256 12.134858 7.886120 9.076861 20 C 3.979980 7.583739 9.424505 4.683723 5.987631 21 C 4.700483 8.667653 10.763172 5.996310 6.959426 22 C 6.075093 9.888157 11.540052 6.874731 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915331 24 C 6.290318 9.249861 9.821591 5.529574 7.076199 25 C 4.973019 7.936088 8.907330 4.400389 6.065043 26 C 5.254781 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602478 4.082177 1.346351 4.033658 4.571956 29 C 7.848388 3.620348 2.355913 4.946492 5.046113 30 C 6.926491 2.346925 3.614112 4.796912 4.628834 31 C 5.593848 1.355670 4.073099 3.684499 3.622582 32 H 7.992788 6.875017 6.525113 4.707907 3.122795 33 H 6.729539 3.346540 4.852771 4.245516 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236110 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214320 10.600179 6.001775 6.792880 37 H 4.426914 8.677549 11.295240 6.500007 7.202531 38 H 6.776696 10.749513 12.580607 7.893523 8.701421 39 H 7.115673 9.692865 9.658487 5.725154 7.416453 40 H 4.911194 7.321496 7.915239 3.567414 5.592560 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887209 4.508559 2.599714 5.991348 6.008800 43 H 7.368379 2.559783 4.514116 5.766953 5.365659 44 H 4.108952 2.313026 6.127860 3.364893 2.072417 45 H 3.472616 3.844578 6.735667 2.717856 2.046437 46 H 4.221858 4.646648 5.538276 2.603945 5.144014 47 H 3.518551 4.379375 6.626896 3.933198 5.938422 48 H 4.646045 3.475288 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428090 6.389150 0.000000 9 N 9.080909 11.158413 7.616915 0.000000 10 C 1.321595 1.358164 5.708386 9.846284 0.000000 11 C 2.203408 1.322025 5.621240 11.238241 2.086595 12 C 2.430438 3.594993 3.343565 9.958884 3.466709 13 C 3.268514 4.342280 2.936267 9.932651 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327386 6.707125 16 C 4.710074 6.397478 1.304278 8.879968 5.967636 17 C 5.995485 8.000925 2.305009 7.760191 7.315954 18 C 5.206145 7.320038 1.376169 6.856137 6.510289 19 C 8.151396 10.288451 6.471240 1.163345 9.003695 20 C 5.573500 7.803287 2.454856 5.389480 6.795816 21 C 6.460441 8.717493 3.724406 4.831534 7.646251 22 C 7.173284 9.427697 4.867728 3.509034 8.248519 23 C 7.104958 9.308398 5.075074 2.592286 8.078909 24 C 6.306510 8.455408 4.238823 3.509326 7.274768 25 C 5.490399 7.664128 2.858259 4.832229 6.592982 26 C 3.957615 4.230525 4.394418 11.253337 4.541635 27 C 4.286470 4.257659 5.157168 11.402655 4.592793 28 C 5.350705 4.781392 6.512092 12.711646 5.402995 29 C 6.051363 5.254559 7.186048 13.809897 6.095210 30 C 5.823453 5.228178 6.663108 13.695451 6.055952 31 C 4.846472 4.735925 5.331370 12.482961 5.329577 32 H 2.100616 2.150656 6.333963 9.546219 1.081664 33 H 3.230938 2.150395 6.103626 12.181239 3.146720 34 H 3.242450 4.990828 1.872160 8.084273 4.356845 35 H 5.084437 6.085365 3.317765 10.924914 6.119028 36 H 6.859376 8.892606 3.348997 7.722076 8.169199 37 H 6.822569 9.040795 4.065990 5.637480 8.038255 38 H 7.993622 10.234026 5.828127 3.490047 9.040030 39 H 6.579168 8.605079 4.881075 3.490968 7.419638 40 H 5.108984 7.160999 2.511432 5.648299 6.179038 41 H 4.072608 4.328645 4.902460 10.587072 4.387706 42 H 6.988544 5.960144 8.262370 14.807789 6.902705 43 H 6.628557 5.918228 7.425753 14.614154 6.840090 44 H 3.262609 3.967644 4.052721 10.891572 4.125043 45 H 2.527143 4.201040 2.745387 9.134486 3.762453 46 H 5.590975 6.852762 2.959198 9.580329 6.575517 47 H 6.617592 7.836832 3.472900 10.541604 7.684864 48 H 6.029050 6.810066 4.157567 11.271056 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162603 4.732610 4.781330 3.914692 4.691866 18 C 6.619175 4.331636 4.226597 3.661970 4.345315 19 C 10.280053 8.883222 8.850712 8.889016 9.228088 20 C 7.320539 5.299246 5.225586 4.916118 5.463734 21 C 8.294827 6.323211 6.462133 6.129663 6.763791 22 C 9.166003 7.399222 7.522830 7.323895 7.872012 23 C 9.168655 7.597675 7.555121 7.514636 7.902947 24 C 8.297196 6.772481 6.532924 6.569593 6.831156 25 C 7.330999 5.582352 5.284283 5.209800 5.523553 26 C 3.187112 2.502819 1.520209 2.534755 3.001415 27 C 3.557228 3.558728 2.529371 3.631774 3.688152 28 C 4.185275 4.691547 3.804255 4.784205 4.697731 29 C 4.494300 5.048773 4.347008 5.135729 5.138231 30 C 4.200960 4.366715 3.844401 4.425721 4.666323 31 C 3.552301 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552469 33 H 1.080664 2.847655 3.526307 4.801460 5.821277 34 H 4.363970 2.663330 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080989 5.685917 5.840155 4.953272 5.697679 37 H 8.534403 6.468452 6.753672 6.299217 7.052527 38 H 9.997451 8.253893 8.482751 8.257865 8.857809 39 H 8.553827 7.242116 6.880429 7.045115 7.164635 40 H 6.797479 5.117074 4.578751 4.582207 4.736053 41 H 3.863160 3.802518 2.722929 3.875169 3.838198 42 H 5.318318 6.093917 5.431328 6.189493 6.109576 43 H 4.864504 5.049447 4.694522 5.099555 5.379723 44 H 2.728040 1.090511 2.193497 2.811289 4.225929 45 H 3.309928 1.091117 2.181710 2.753121 4.188107 46 H 5.988116 4.210844 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202177 6.705159 27 C 4.868799 7.214354 6.516002 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977048 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574569 11.406490 7.713096 32 H 6.758227 7.926041 7.030343 8.799381 7.104483 33 H 5.676929 7.564175 7.156227 11.192537 8.008407 34 H 2.412850 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862390 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593339 2.152986 41 H 4.889234 7.110347 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765631 8.639021 13.542158 9.826065 44 H 3.359453 5.080231 4.953284 9.799770 6.063457 45 H 2.558978 3.872412 3.486077 8.044666 4.415513 46 H 2.756285 4.797814 4.168873 8.518039 5.050296 47 H 2.702955 4.532700 4.421027 9.433047 5.596884 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968027 8.999713 8.949289 7.849512 6.649637 27 C 8.627081 9.520708 9.268769 8.057582 6.989304 28 C 10.013378 10.905017 10.627661 9.395693 8.354504 29 C 10.780246 11.773020 11.622377 10.444198 9.319620 30 C 10.267454 11.363583 11.376930 10.291427 9.073736 31 C 8.911874 10.034648 10.110801 9.076654 7.824029 32 H 7.864031 8.295926 8.019449 7.269377 6.781780 33 H 9.012486 9.970222 10.029842 9.139212 8.090625 34 H 5.029980 5.920664 5.768062 4.661269 3.470928 35 H 6.797939 8.064089 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174438 8.951737 8.568082 7.305832 6.341276 42 H 11.858816 12.839131 12.658989 11.461001 10.359976 43 H 11.003261 12.152269 12.248429 11.207983 9.956725 44 H 7.009025 8.164337 8.484997 7.726757 6.498034 45 H 5.334266 6.431822 6.740006 6.042430 4.861762 46 H 6.414794 7.393732 7.255763 6.089312 4.861984 47 H 6.811165 7.960486 8.092406 7.110132 5.798311 48 H 7.818126 8.910501 8.888985 7.764517 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412813 6.188407 6.973830 7.048263 33 H 3.029095 3.507970 3.875457 3.858538 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271821 8.290021 9.587000 10.019007 9.199506 37 H 8.272375 9.073470 10.446846 11.099629 10.461878 38 H 9.975327 10.539746 11.925041 12.764319 12.310586 39 H 8.075404 8.097080 9.379273 10.520266 10.510322 40 H 5.840399 6.067575 7.410627 8.422305 8.265250 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960109 4.030726 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685521 4.786146 5.491314 5.257804 47 H 4.009233 4.748978 5.679658 6.002529 5.433625 48 H 2.665101 3.207614 3.966972 4.283603 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364388 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428309 4.984731 4.935571 0.000000 35 H 2.822147 7.099982 4.714190 3.478507 0.000000 36 H 7.829287 8.731069 8.488421 5.171715 5.219331 37 H 9.082418 8.324451 9.186715 5.558866 6.815402 38 H 10.966865 9.044787 10.806476 6.942926 8.936758 39 H 9.374399 7.322499 9.420378 4.961585 8.060693 40 H 7.073843 6.434601 7.515180 2.703151 5.604244 41 H 3.371245 5.057958 4.092994 3.176182 4.531401 42 H 3.392061 7.731032 4.620599 6.934213 6.071464 43 H 2.137768 7.852760 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565127 45 H 4.096349 4.613394 3.793151 2.552761 3.055526 46 H 4.260152 7.309916 6.158310 2.615794 3.063792 47 H 4.433395 8.529697 6.745955 3.862673 2.517371 48 H 3.079701 7.765085 5.621470 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732139 9.991790 7.243511 5.377678 42 H 11.087140 12.184152 13.834911 11.494842 9.443038 43 H 9.714821 11.114478 13.068564 11.478656 9.188326 44 H 5.966157 7.011627 8.965307 8.253365 6.074653 45 H 4.771184 5.428175 7.243884 6.627328 4.575100 46 H 5.814049 6.860939 8.424834 6.308775 3.967848 47 H 5.432721 7.011900 8.900542 7.515428 5.117064 48 H 6.732094 8.111674 9.907496 8.018152 5.634688 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956715 4.509640 0.000000 45 H 4.539710 7.164215 6.067576 1.773178 0.000000 46 H 3.523865 6.455240 6.092840 4.758837 4.400456 47 H 4.916998 6.925788 6.014495 4.911577 4.844839 48 H 3.563059 5.188499 4.586300 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717568821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173509480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000015 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 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000219 -0.000003007 -0.000001901 2 9 -0.000000546 -0.000001574 -0.000000872 3 9 0.000002044 0.000002647 0.000001342 4 8 0.000000614 0.000000711 0.000000503 5 7 -0.000002036 0.000000474 0.000000959 6 7 -0.000002423 0.000001570 0.000001298 7 7 -0.000002718 0.000002261 0.000002096 8 7 0.000000511 -0.000000881 -0.000000666 9 7 0.000000150 0.000001950 0.000001252 10 6 -0.000002674 0.000002278 0.000001763 11 6 -0.000002286 0.000001082 0.000001057 12 6 -0.000001397 -0.000000244 0.000000084 13 6 0.000000090 -0.000000205 -0.000000088 14 6 0.000000760 -0.000001283 -0.000000984 15 6 0.000002295 -0.000001219 -0.000001219 16 6 0.000000399 -0.000001555 -0.000001064 17 6 -0.000000343 -0.000002579 -0.000001490 18 6 -0.000000029 -0.000001369 -0.000000972 19 6 0.000000031 0.000001402 0.000000814 20 6 0.000000024 -0.000000695 -0.000000470 21 6 -0.000000683 -0.000001102 -0.000000459 22 6 -0.000000769 -0.000000357 -0.000000110 23 6 0.000000169 0.000000657 0.000000387 24 6 0.000000823 0.000001084 0.000000566 25 6 0.000000792 0.000000413 0.000000113 26 6 0.000000502 0.000000182 -0.000000008 27 6 0.000001105 0.000001278 0.000000633 28 6 0.000001623 0.000001569 0.000000629 29 6 0.000001068 0.000000873 0.000000396 30 6 0.000000401 -0.000000192 -0.000000208 31 6 0.000000267 -0.000000559 -0.000000412 32 1 -0.000003038 0.000003041 0.000002493 33 1 -0.000002335 0.000000702 0.000000801 34 1 0.000000512 0.000000533 0.000000094 35 1 0.000000369 -0.000001982 -0.000001320 36 1 -0.000000734 -0.000003143 -0.000001900 37 1 -0.000001298 -0.000001913 -0.000000973 38 1 -0.000001242 -0.000000706 -0.000000220 39 1 0.000001375 0.000001936 0.000000969 40 1 0.000001336 0.000000702 0.000000216 41 1 0.000001465 0.000001848 0.000000908 42 1 0.000001379 0.000001157 0.000000468 43 1 0.000000174 -0.000000804 -0.000000544 44 1 -0.000001824 -0.000001024 -0.000000280 45 1 -0.000001710 -0.000000678 -0.000000131 46 1 0.000002702 -0.000000424 -0.000000762 47 1 0.000002732 -0.000001903 -0.000001715 48 1 0.000002593 -0.000000954 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -4.64D-11 DEPred=-9.38D-12 R= 4.94D+00 Trust test= 4.94D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.32272122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.03238 -0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.587308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984130 6.706139 2 9 0 -2.014575 10.796681 2.824240 3 9 0 2.463398 9.476727 0.053993 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083140 11.159724 5.095714 6 7 0 2.108397 10.875177 5.925215 7 7 0 2.701526 12.489225 4.454500 8 7 0 -0.529408 7.361511 6.476528 9 7 0 3.815044 4.264649 11.912757 10 6 0 3.051155 11.699290 5.502532 11 6 0 1.454760 12.114422 4.224616 12 6 0 -0.144501 10.404040 5.144507 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387673 8.321925 4.372470 15 6 0 -1.376576 7.099662 3.447252 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296647 8.061836 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016170 4.736825 11.211173 20 6 0 0.111805 6.450761 8.664153 21 6 0 -0.089847 6.417450 10.052384 22 6 0 0.857295 5.853079 10.892010 23 6 0 2.034608 5.316326 10.349437 24 6 0 2.251965 5.351353 8.964668 25 6 0 1.295248 5.915029 8.134224 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323685 2.033166 28 6 0 1.350282 9.800751 0.738566 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749699 10.926431 0.851599 31 6 0 -0.894280 10.448270 2.144982 32 1 0 4.024238 11.735299 5.973497 33 1 0 0.793893 12.501144 3.462032 34 1 0 0.850297 7.942219 5.352174 35 1 0 -2.242560 8.956607 4.125285 36 1 0 -2.739559 7.104305 8.979498 37 1 0 -0.985709 6.851973 10.484578 38 1 0 0.697502 5.832646 11.965093 39 1 0 3.163990 4.935041 8.549193 40 1 0 1.454697 5.937305 7.061545 41 1 0 1.972476 8.706362 2.480773 42 1 0 0.542967 10.955976 -0.885304 43 1 0 -1.530238 11.547966 0.425598 44 1 0 -0.974820 11.057157 4.873907 45 1 0 -0.276673 10.078845 6.177616 46 1 0 -0.498255 6.482902 3.650940 47 1 0 -2.273622 6.494579 3.601255 48 1 0 -1.346444 7.412665 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893031 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414147 3.858398 5.491497 2.827684 0.000000 6 N 5.917562 5.159565 6.045902 3.047687 1.349144 7 N 7.604052 5.269162 5.338193 4.416129 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351250 9 N 9.344871 12.619550 13.023939 8.918963 10.073601 10 C 7.198114 5.800825 5.913697 3.990300 2.080796 11 C 6.559106 3.966583 5.036753 3.752902 1.344753 12 C 4.052496 3.005825 5.794340 2.422951 1.442408 13 C 4.016691 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744792 3.803043 5.648898 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302187 9.520447 4.940416 5.874490 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134862 7.886121 9.076842 20 C 3.979980 7.583739 9.424506 4.683723 5.987618 21 C 4.700482 8.667660 10.763181 5.996318 6.959429 22 C 6.075093 9.888163 11.540061 6.874738 7.861840 23 C 6.759628 10.151787 11.112559 6.676679 7.915314 24 C 6.290320 9.249856 9.821586 5.529567 7.076167 25 C 4.973020 7.936082 8.907323 4.400380 6.065011 26 C 5.254782 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602477 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046129 30 C 6.926491 2.346925 3.614112 4.796913 4.628848 31 C 5.593850 1.355670 4.073099 3.684500 3.622593 32 H 7.992774 6.875034 6.525174 4.707906 3.122795 33 H 6.729559 3.346559 4.852738 4.245487 2.133539 34 H 4.077371 4.769266 5.746958 0.978828 3.236097 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214322 10.600178 6.001776 6.792881 37 H 4.426912 8.677561 11.295254 6.500021 7.202549 38 H 6.776695 10.749522 12.580621 7.893534 8.701428 39 H 7.115674 9.692855 9.658476 5.725141 7.416409 40 H 4.911197 7.321485 7.915223 3.567395 5.592513 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008817 43 H 7.368381 2.559783 4.514116 5.766954 5.365674 44 H 4.108969 2.313023 6.127860 3.364892 2.072418 45 H 3.472617 3.844571 6.735673 2.717857 2.046436 46 H 4.221853 4.646650 5.538267 2.603948 5.144011 47 H 3.518543 4.379377 6.626887 3.933199 5.938421 48 H 4.646040 3.475291 4.927539 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428071 6.389130 0.000000 9 N 9.080881 11.158368 7.616916 0.000000 10 C 1.321595 1.358164 5.708364 9.846238 0.000000 11 C 2.203407 1.322025 5.621227 11.238211 2.086595 12 C 2.430437 3.594993 3.343564 9.958882 3.466709 13 C 3.268522 4.342278 2.936266 9.932652 4.233658 14 C 4.599199 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156386 10.327391 6.707127 16 C 4.710062 6.397471 1.304278 8.879969 5.967624 17 C 5.995468 8.000920 2.305009 7.760191 7.315938 18 C 5.206125 7.320022 1.376169 6.856137 6.510265 19 C 8.151367 10.288408 6.471241 1.163345 9.003650 20 C 5.573475 7.803261 2.454857 5.389480 6.795784 21 C 6.460429 8.717485 3.724408 4.831533 7.646234 22 C 7.173269 9.427681 4.867730 3.509034 8.248496 23 C 7.104929 9.308359 5.075075 2.592286 8.078867 24 C 6.306467 8.455350 4.238822 3.509326 7.274709 25 C 5.490356 7.664075 2.858258 4.832229 6.592927 26 C 3.957636 4.230535 4.394417 11.253339 4.541655 27 C 4.286503 4.257670 5.157167 11.402658 4.592823 28 C 5.350744 4.781414 6.512091 12.711650 5.403035 29 C 6.051398 5.254590 7.186047 13.809899 6.095252 30 C 5.823480 5.228210 6.663107 13.695453 6.055987 31 C 4.846492 4.735947 5.331369 12.482962 5.329601 32 H 2.100616 2.150656 6.333936 9.546161 1.081663 33 H 3.230938 2.150396 6.103616 12.181213 3.146720 34 H 3.242443 4.990805 1.872158 8.084275 4.356829 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859359 8.892603 3.348997 7.722078 8.169183 37 H 6.822570 9.040805 4.065994 5.637479 8.038255 38 H 7.993615 10.234021 5.828129 3.490046 9.040017 39 H 6.579115 8.605003 4.881074 3.490969 7.419564 40 H 5.108929 7.160930 2.511430 5.648299 6.178969 41 H 4.072642 4.328645 4.902458 10.587077 4.387731 42 H 6.988581 5.960180 8.262369 14.807793 6.902751 43 H 6.628581 5.918264 7.425753 14.614156 6.840125 44 H 3.262605 3.967649 4.052726 10.891574 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852754 2.959201 9.580335 6.575516 47 H 6.617593 7.836831 3.472903 10.541609 7.684863 48 H 6.029061 6.810070 4.157569 11.271062 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162606 4.732616 4.781333 3.914692 4.691862 18 C 6.619167 4.331638 4.226598 3.661970 4.345315 19 C 10.280025 8.883221 8.850713 8.889017 9.228092 20 C 7.320524 5.299247 5.225587 4.916119 5.463736 21 C 8.294829 6.323224 6.462141 6.129666 6.763791 22 C 9.165998 7.399232 7.522837 7.323898 7.872012 23 C 9.168630 7.597675 7.555122 7.514637 7.902951 24 C 8.297152 6.772469 6.532919 6.569593 6.831163 25 C 7.330958 5.582339 5.284276 5.209799 5.523560 26 C 3.187111 2.502820 1.520209 2.534754 3.001414 27 C 3.557222 3.558731 2.529371 3.631771 3.688147 28 C 4.185276 4.691551 3.804255 4.784202 4.697725 29 C 4.494312 5.048776 4.347008 5.135726 5.138226 30 C 4.200977 4.366716 3.844401 4.425720 4.666320 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595696 7.552473 33 H 1.080664 2.847656 3.526294 4.801458 5.821268 34 H 4.363948 2.663327 1.921355 2.472348 3.049196 35 H 4.863315 2.745128 2.170149 1.093048 2.158218 36 H 8.080995 5.685925 5.840158 4.953271 5.697674 37 H 8.534423 6.468476 6.753687 6.299222 7.052524 38 H 9.997457 8.253910 8.482762 8.257869 8.857808 39 H 8.553768 7.242096 6.880418 7.045114 7.164644 40 H 6.797421 5.117049 4.578736 4.582205 4.736063 41 H 3.863145 3.802522 2.722930 3.875166 3.838192 42 H 5.318332 6.093920 5.431328 6.189490 6.109570 43 H 4.864527 5.049448 4.694522 5.099555 5.379722 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988104 4.210845 2.772348 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217407 5.715645 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524010 12.809455 9.495017 30 C 5.864771 8.201851 7.933825 12.641746 9.044877 31 C 4.513985 6.830119 6.574571 11.406491 7.713097 32 H 6.758212 7.926016 7.030313 8.799323 7.104442 33 H 5.676930 7.564188 7.156226 11.192513 8.008398 34 H 2.412849 4.131835 3.108616 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882382 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110347 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824591 10.567639 43 H 6.510054 8.765633 8.639022 13.542159 9.826066 44 H 3.359462 5.080246 4.953293 9.799772 6.063464 45 H 2.558973 3.872415 3.486079 8.044668 4.415515 46 H 2.756285 4.797811 4.168873 8.518045 5.050298 47 H 2.702954 4.532693 4.421026 9.433051 5.596885 48 H 3.435156 5.726855 5.396925 10.189362 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999720 8.949291 7.849507 6.649630 27 C 8.627089 9.520717 9.268771 8.057577 6.989297 28 C 10.013387 10.905026 10.627663 9.395688 8.354498 29 C 10.780254 11.773027 11.622379 10.444192 9.319614 30 C 10.267461 11.363590 11.376931 10.291422 9.073730 31 C 8.911882 10.034655 10.110802 9.076648 7.824023 32 H 7.864003 8.295892 8.019395 7.269307 6.781716 33 H 9.012496 9.970224 10.029822 9.139174 8.090590 34 H 5.029987 5.920671 5.768063 4.661264 3.470920 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940039 4.261529 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174448 8.951746 8.568085 7.305826 6.341268 42 H 11.858824 12.839139 12.658991 11.460996 10.359969 43 H 11.003269 12.152276 12.248430 11.207978 9.956719 44 H 7.009044 8.164352 8.485001 7.726750 6.498027 45 H 5.334281 6.431835 6.740008 6.042421 4.861750 46 H 6.414793 7.393733 7.255767 6.089321 4.861993 47 H 6.811160 7.960482 8.092410 7.110142 5.798321 48 H 7.818127 8.910502 8.888989 7.764523 6.488355 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507791 5.412852 6.188459 6.973882 7.048303 33 H 3.029077 3.507939 3.875430 3.858525 3.417127 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271823 8.290021 9.587001 10.019007 9.199507 37 H 8.272389 9.073484 10.446861 11.099643 10.461892 38 H 9.975338 10.539759 11.925054 12.764331 12.310597 39 H 8.075393 8.097069 9.379263 10.520256 10.510312 40 H 5.840385 6.067560 7.410613 8.422292 8.265238 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960107 4.030723 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786140 5.491309 5.257802 47 H 4.009231 4.748973 5.679652 6.002523 5.433623 48 H 2.665100 3.207609 3.966965 4.283597 3.886037 31 32 33 34 35 31 C 0.000000 32 H 6.364416 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984717 4.935546 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829289 8.731043 8.488438 5.171716 5.219331 37 H 9.082432 8.324440 9.186744 5.558878 6.815407 38 H 10.966875 9.044762 10.806490 6.942935 8.936761 39 H 9.374389 7.322414 9.420322 4.961575 8.060691 40 H 7.073831 6.434526 7.515127 2.703133 5.604241 41 H 3.371245 5.057994 4.092956 3.176183 4.531398 42 H 3.392061 7.731090 4.620588 6.934213 6.071461 43 H 2.137768 7.852800 3.940819 6.552823 4.572769 44 H 2.797188 5.163289 2.684554 3.641789 2.565133 45 H 4.096346 4.613387 3.793157 2.552760 3.055519 46 H 4.260151 7.309918 6.158292 2.615797 3.063792 47 H 4.433395 8.529697 6.745951 3.862674 2.517371 48 H 3.079701 7.765099 5.621460 3.717439 2.482374 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726975 2.462550 0.000000 39 H 6.304185 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732154 9.991803 7.243499 5.377661 42 H 11.087140 12.184166 13.834924 11.494832 9.443025 43 H 9.714822 11.114492 13.068575 11.478646 9.188315 44 H 5.966173 7.011656 8.965328 8.253349 6.074635 45 H 4.771189 5.428200 7.243903 6.627311 4.575077 46 H 5.814045 6.860935 8.424833 6.308787 3.967861 47 H 5.432712 7.011889 8.900536 7.515442 5.117082 48 H 6.732089 8.111673 9.907496 8.018160 5.634697 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539716 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455234 6.092839 4.758841 4.400455 47 H 4.916992 6.925781 6.014493 4.911583 4.844834 48 H 3.563053 5.188492 4.586299 4.420283 4.745594 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716995583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172936555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000015 -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 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2037 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1359 731. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000222 -0.000003028 -0.000001876 2 9 -0.000000455 -0.000001600 -0.000000968 3 9 0.000002187 0.000002632 0.000001252 4 8 0.000000617 0.000000803 0.000000218 5 7 -0.000002018 0.000000885 0.000000684 6 7 -0.000002079 0.000001318 0.000001314 7 7 -0.000002899 0.000002079 0.000001686 8 7 0.000000348 -0.000000896 -0.000000614 9 7 0.000000085 0.000001965 0.000001189 10 6 -0.000002767 0.000002285 0.000002185 11 6 -0.000002495 0.000001190 0.000001264 12 6 -0.000001442 -0.000000461 -0.000000010 13 6 0.000000209 -0.000000110 -0.000000165 14 6 0.000000742 -0.000001316 -0.000000937 15 6 0.000002304 -0.000001054 -0.000001066 16 6 0.000000352 -0.000001690 -0.000001132 17 6 -0.000000406 -0.000002522 -0.000001624 18 6 0.000000079 -0.000001410 -0.000000856 19 6 0.000000195 0.000001357 0.000000933 20 6 0.000000027 -0.000000678 -0.000000391 21 6 -0.000000720 -0.000001030 -0.000000659 22 6 -0.000000572 -0.000000442 -0.000000145 23 6 -0.000000035 0.000000726 0.000000459 24 6 0.000000768 0.000001090 0.000000514 25 6 0.000000746 0.000000384 0.000000115 26 6 0.000000497 0.000000198 0.000000061 27 6 0.000001238 0.000001257 0.000000555 28 6 0.000001331 0.000001601 0.000000872 29 6 0.000001165 0.000000882 0.000000305 30 6 0.000000509 -0.000000224 -0.000000222 31 6 0.000000065 -0.000000508 -0.000000311 32 1 -0.000002961 0.000003064 0.000002488 33 1 -0.000002256 0.000000695 0.000000908 34 1 0.000000594 0.000000370 0.000000290 35 1 0.000000338 -0.000001979 -0.000001335 36 1 -0.000000661 -0.000003163 -0.000001856 37 1 -0.000001304 -0.000001879 -0.000000973 38 1 -0.000001231 -0.000000692 -0.000000216 39 1 0.000001373 0.000001911 0.000000987 40 1 0.000001316 0.000000709 0.000000199 41 1 0.000001448 0.000001849 0.000000919 42 1 0.000001360 0.000001155 0.000000505 43 1 0.000000142 -0.000000803 -0.000000539 44 1 -0.000001837 -0.000001018 -0.000000359 45 1 -0.000001707 -0.000000570 -0.000000054 46 1 0.000002713 -0.000000430 -0.000000771 47 1 0.000002718 -0.000001948 -0.000001735 48 1 0.000002600 -0.000000953 -0.000001089 ------------------------------------------------------------------- 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 0.000000147 RMS 0.000000036 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 6.46D-11 DEPred=-8.59D-12 R=-7.52D+00 Trust test=-7.52D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.86791492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55480 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 0.00000 0.00000 0.00001 0.00001 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.525936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706141 2 9 0 -2.014574 10.796675 2.824238 3 9 0 2.463413 9.476739 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083134 11.159730 5.095709 6 7 0 2.108407 10.875180 5.925190 7 7 0 2.701501 12.489249 4.454484 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815039 4.264636 11.912756 10 6 0 3.051152 11.699304 5.502502 11 6 0 1.454733 12.114441 4.224616 12 6 0 -0.144501 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376572 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201429 7.296651 8.061839 18 6 0 -0.888155 7.035745 7.764559 19 6 0 3.016165 4.736814 11.211172 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316317 10.349437 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203453 9.323688 2.033173 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128340 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024243 11.735315 5.973451 33 1 0 0.793852 12.501167 3.462047 34 1 0 0.850299 7.942214 5.352176 35 1 0 -2.242558 8.956603 4.125285 36 1 0 -2.739557 7.104312 8.979502 37 1 0 -0.985693 6.852004 10.484582 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163968 4.934999 8.549190 40 1 0 1.454678 5.937269 7.061542 41 1 0 1.972484 8.706367 2.480782 42 1 0 0.542981 10.955983 -0.885296 43 1 0 -1.530230 11.547964 0.425600 44 1 0 -0.974825 11.057148 4.873912 45 1 0 -0.276666 10.078843 6.177620 46 1 0 -0.498251 6.482899 3.650942 47 1 0 -2.273618 6.494574 3.601254 48 1 0 -1.346438 7.412662 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893028 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414145 3.858391 5.491484 2.827691 0.000000 6 N 5.917572 5.159557 6.045864 3.047682 1.349144 7 N 7.604050 5.269143 5.338175 4.416145 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619551 13.023934 8.918962 10.073617 10 C 7.198121 5.800811 5.913657 3.990304 2.080796 11 C 6.559098 3.966568 5.036755 3.752922 1.344753 12 C 4.052491 3.005827 5.794335 2.422952 1.442408 13 C 4.016689 2.878525 4.879931 1.405019 2.474861 14 C 2.853971 2.985706 5.900305 2.441640 3.831594 15 C 3.744796 3.803041 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172807 2.922510 4.250364 17 C 1.714951 6.302185 9.520448 4.940416 5.874492 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184144 11.505256 12.134859 7.886120 9.076858 20 C 3.979980 7.583739 9.424505 4.683723 5.987629 21 C 4.700483 8.667654 10.763173 5.996312 6.959426 22 C 6.075093 9.888158 11.540053 6.874733 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915329 24 C 6.290319 9.249860 9.821590 5.529572 7.076194 25 C 4.973019 7.936087 8.907328 4.400388 6.065038 26 C 5.254781 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647217 3.572765 28 C 7.602478 4.082177 1.346351 4.033658 4.571958 29 C 7.848389 3.620348 2.355913 4.946492 5.046115 30 C 6.926491 2.346925 3.614112 4.796912 4.628835 31 C 5.593849 1.355670 4.073099 3.684499 3.622583 32 H 7.992787 6.875019 6.525120 4.707906 3.122795 33 H 6.729542 3.346542 4.852767 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236108 35 H 2.858916 2.265074 6.244359 3.361191 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792881 37 H 4.426913 8.677551 11.295242 6.500009 7.202535 38 H 6.776695 10.749515 12.580609 7.893525 8.701422 39 H 7.115673 9.692864 9.658485 5.725152 7.416446 40 H 4.911195 7.321494 7.915236 3.567411 5.592552 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887209 4.508559 2.599714 5.991348 6.008802 43 H 7.368380 2.559783 4.514116 5.766953 5.365661 44 H 4.108955 2.313025 6.127860 3.364893 2.072417 45 H 3.472617 3.844577 6.735667 2.717856 2.046437 46 H 4.221857 4.646648 5.538275 2.603946 5.144014 47 H 3.518550 4.379375 6.626895 3.933198 5.938422 48 H 4.646044 3.475288 4.927547 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080905 11.158407 7.616915 0.000000 10 C 1.321595 1.358164 5.708383 9.846277 0.000000 11 C 2.203408 1.322025 5.621239 11.238237 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268515 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704368 6.833219 3.156384 10.327387 6.707125 16 C 4.710072 6.397477 1.304278 8.879968 5.967635 17 C 5.995484 8.000925 2.305009 7.760191 7.315953 18 C 5.206143 7.320037 1.376169 6.856137 6.510286 19 C 8.151391 10.288445 6.471240 1.163345 9.003689 20 C 5.573497 7.803284 2.454857 5.389480 6.795812 21 C 6.460440 8.717493 3.724406 4.831534 7.646249 22 C 7.173282 9.427696 4.867729 3.509034 8.248516 23 C 7.104954 9.308393 5.075074 2.592286 8.078903 24 C 6.306503 8.455399 4.238823 3.509326 7.274760 25 C 5.490392 7.664120 2.858258 4.832229 6.592974 26 C 3.957617 4.230526 4.394418 11.253337 4.541638 27 C 4.286474 4.257660 5.157168 11.402655 4.592796 28 C 5.350710 4.781394 6.512092 12.711646 5.402999 29 C 6.051367 5.254562 7.186048 13.809897 6.095215 30 C 5.823456 5.228182 6.663108 13.695451 6.055956 31 C 4.846475 4.735928 5.331370 12.482961 5.329580 32 H 2.100616 2.150656 6.333959 9.546211 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242449 4.990825 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859375 8.892607 3.348997 7.722076 8.169198 37 H 6.822570 9.040798 4.065991 5.637480 8.038256 38 H 7.993622 10.234026 5.828127 3.490047 9.040029 39 H 6.579159 8.605067 4.881075 3.490968 7.419626 40 H 5.108975 7.160989 2.511432 5.648299 6.179028 41 H 4.072612 4.328644 4.902460 10.587073 4.387708 42 H 6.988548 5.960148 8.262370 14.807789 6.902710 43 H 6.628560 5.918232 7.425753 14.614154 6.840095 44 H 3.262609 3.967645 4.052721 10.891572 4.125043 45 H 2.527142 4.201040 2.745387 9.134486 3.762453 46 H 5.590975 6.852761 2.959199 9.580330 6.575516 47 H 6.617592 7.836832 3.472901 10.541605 7.684864 48 H 6.029052 6.810066 4.157567 11.271057 6.880220 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953141 2.505738 1.501881 2.481033 17 C 7.162604 4.732611 4.781331 3.914692 4.691865 18 C 6.619174 4.331636 4.226597 3.661970 4.345315 19 C 10.280049 8.883222 8.850712 8.889016 9.228089 20 C 7.320537 5.299246 5.225586 4.916118 5.463734 21 C 8.294828 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597675 7.555121 7.514636 7.902948 24 C 8.297189 6.772479 6.532923 6.569593 6.831157 25 C 7.330993 5.582350 5.284282 5.209800 5.523554 26 C 3.187111 2.502819 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185275 4.691547 3.804255 4.784204 4.697730 29 C 4.494301 5.048774 4.347008 5.135729 5.138230 30 C 4.200962 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526305 4.801459 5.821275 34 H 4.363967 2.663329 1.921356 2.472349 3.049194 35 H 4.863309 2.745128 2.170150 1.093048 2.158217 36 H 8.080990 5.685919 5.840156 4.953272 5.697678 37 H 8.534407 6.468456 6.753674 6.299218 7.052526 38 H 9.997452 8.253896 8.482753 8.257866 8.857809 39 H 8.553818 7.242112 6.880427 7.045115 7.164637 40 H 6.797470 5.117070 4.578748 4.582207 4.736055 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318320 6.093917 5.431328 6.189493 6.109575 43 H 4.864507 5.049447 4.694522 5.099555 5.379722 44 H 2.728041 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181710 2.753120 4.188106 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233601 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705160 27 C 4.868799 7.214354 6.516002 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513985 6.830117 6.574570 11.406490 7.713096 32 H 6.758225 7.926038 7.030340 8.799373 7.104478 33 H 5.676929 7.564177 7.156228 11.192533 8.008406 34 H 2.412850 4.131835 3.108616 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942250 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110347 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639022 13.542158 9.826065 44 H 3.359454 5.080233 4.953285 9.799770 6.063458 45 H 2.558978 3.872413 3.486078 8.044667 4.415514 46 H 2.756285 4.797814 4.168873 8.518040 5.050296 47 H 2.702955 4.532699 4.421027 9.433048 5.596885 48 H 3.435156 5.726857 5.396925 10.189358 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849511 6.649636 27 C 8.627082 9.520709 9.268769 8.057581 6.989302 28 C 10.013379 10.905018 10.627661 9.395691 8.354503 29 C 10.780247 11.773021 11.622377 10.444197 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076653 7.824028 32 H 7.864028 8.295922 8.019442 7.269367 6.781770 33 H 9.012488 9.970222 10.029840 9.139207 8.090620 34 H 5.029981 5.920665 5.768062 4.661268 3.470926 35 H 6.797939 8.064089 8.383667 7.524511 6.151333 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305830 6.341274 42 H 11.858817 12.839132 12.658989 11.461000 10.359975 43 H 11.003262 12.152270 12.248429 11.207982 9.956724 44 H 7.009028 8.164339 8.484997 7.726756 6.498033 45 H 5.334269 6.431824 6.740006 6.042429 4.861760 46 H 6.414794 7.393733 7.255764 6.089313 4.861986 47 H 6.811164 7.960485 8.092407 7.110133 5.798313 48 H 7.818126 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507770 5.412817 6.188413 6.973836 7.048268 33 H 3.029093 3.507966 3.875453 3.858536 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019007 9.199506 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310587 39 H 8.075402 8.097078 9.379271 10.520264 10.510320 40 H 5.840397 6.067573 7.410625 8.422303 8.265248 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739272 3.977383 4.907719 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413744 46 H 3.330047 3.685520 4.786145 5.491313 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364392 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984729 4.935568 0.000000 35 H 2.822147 7.099983 4.714191 3.478507 0.000000 36 H 7.829287 8.731066 8.488424 5.171715 5.219331 37 H 9.082421 8.324451 9.186720 5.558868 6.815403 38 H 10.966866 9.044785 10.806479 6.942928 8.936758 39 H 9.374397 7.322486 9.420370 4.961583 8.060693 40 H 7.073841 6.434589 7.515172 2.703148 5.604243 41 H 3.371245 5.057962 4.092989 3.176182 4.531400 42 H 3.392061 7.731039 4.620597 6.934213 6.071463 43 H 2.137768 7.852765 3.940807 6.552824 4.572770 44 H 2.797190 5.163291 2.684543 3.641789 2.565128 45 H 4.096348 4.613393 3.793151 2.552761 3.055525 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433395 8.529697 6.745954 3.862673 2.517371 48 H 3.079701 7.765087 5.621469 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243509 5.377675 42 H 11.087140 12.184155 13.834913 11.494840 9.443036 43 H 9.714821 11.114481 13.068566 11.478654 9.188324 44 H 5.966160 7.011631 8.965310 8.253362 6.074650 45 H 4.771186 5.428180 7.243887 6.627325 4.575096 46 H 5.814048 6.860938 8.424834 6.308777 3.967850 47 H 5.432719 7.011898 8.900541 7.515430 5.117067 48 H 6.732093 8.111674 9.907496 8.018153 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455239 6.092840 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563058 5.188498 4.586300 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717538635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173479328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000013 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3421 1023. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000235 -0.000003003 -0.000001911 2 9 -0.000000530 -0.000001576 -0.000000880 3 9 0.000002055 0.000002644 0.000001333 4 8 0.000000617 0.000000718 0.000000488 5 7 -0.000001997 0.000000573 0.000000869 6 7 -0.000002385 0.000001547 0.000001332 7 7 -0.000002821 0.000002282 0.000001959 8 7 0.000000478 -0.000000889 -0.000000617 9 7 0.000000112 0.000001970 0.000001219 10 6 -0.000002697 0.000002210 0.000001876 11 6 -0.000002286 0.000001085 0.000001093 12 6 -0.000001408 -0.000000273 0.000000077 13 6 0.000000092 -0.000000207 -0.000000103 14 6 0.000000760 -0.000001275 -0.000000985 15 6 0.000002298 -0.000001206 -0.000001211 16 6 0.000000405 -0.000001568 -0.000001070 17 6 -0.000000310 -0.000002587 -0.000001496 18 6 0.000000010 -0.000001379 -0.000000970 19 6 0.000000231 0.000001288 0.000000988 20 6 0.000000016 -0.000000691 -0.000000473 21 6 -0.000000684 -0.000001093 -0.000000527 22 6 -0.000000867 -0.000000311 -0.000000073 23 6 0.000000079 0.000000705 0.000000334 24 6 0.000000826 0.000001098 0.000000429 25 6 0.000000736 0.000000438 0.000000125 26 6 0.000000499 0.000000188 -0.000000002 27 6 0.000001115 0.000001276 0.000000629 28 6 0.000001597 0.000001573 0.000000646 29 6 0.000001082 0.000000871 0.000000385 30 6 0.000000406 -0.000000191 -0.000000209 31 6 0.000000247 -0.000000557 -0.000000395 32 1 -0.000003010 0.000003052 0.000002500 33 1 -0.000002297 0.000000683 0.000000839 34 1 0.000000519 0.000000521 0.000000110 35 1 0.000000369 -0.000001982 -0.000001321 36 1 -0.000000735 -0.000003145 -0.000001897 37 1 -0.000001294 -0.000001921 -0.000000968 38 1 -0.000001231 -0.000000719 -0.000000201 39 1 0.000001401 0.000001927 0.000000979 40 1 0.000001345 0.000000703 0.000000227 41 1 0.000001463 0.000001849 0.000000908 42 1 0.000001377 0.000001156 0.000000472 43 1 0.000000171 -0.000000803 -0.000000544 44 1 -0.000001829 -0.000001022 -0.000000286 45 1 -0.000001712 -0.000000673 -0.000000123 46 1 0.000002702 -0.000000424 -0.000000763 47 1 0.000002729 -0.000001908 -0.000001715 48 1 0.000002593 -0.000000955 -0.000001073 ------------------------------------------------------------------- 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 0.000000186 RMS 0.000000037 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -2.14D-11 DEPred=-6.53D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.68420646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.048643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796684 2.824240 3 9 0 2.463394 9.476723 0.053990 4 8 0 1.049183 8.394205 4.507036 5 7 0 1.083142 11.159723 5.095715 6 7 0 2.108397 10.875178 5.925219 7 7 0 2.701532 12.489220 4.454501 8 7 0 -0.529407 7.361513 6.476528 9 7 0 3.815046 4.264652 11.912758 10 6 0 3.051157 11.699287 5.502536 11 6 0 1.454766 12.114418 4.224615 12 6 0 -0.144500 10.404042 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321926 4.372471 15 6 0 -1.376578 7.099664 3.447252 16 6 0 -1.519660 7.874147 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089851 6.417443 10.052384 22 6 0 0.857291 5.853073 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251969 5.351362 8.964670 25 6 0 1.295252 5.915037 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323683 2.033165 28 6 0 1.350279 9.800749 0.738564 29 6 0 0.393804 10.599930 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024239 11.735297 5.973504 33 1 0 0.793901 12.501138 3.462027 34 1 0 0.850296 7.942221 5.352174 35 1 0 -2.242560 8.956610 4.125286 36 1 0 -2.739560 7.104301 8.979496 37 1 0 -0.985716 6.851960 10.484577 38 1 0 0.697496 5.832634 11.965092 39 1 0 3.163997 4.935056 8.549194 40 1 0 1.454704 5.937319 7.061546 41 1 0 1.972474 8.706360 2.480771 42 1 0 0.542963 10.955973 -0.885306 43 1 0 -1.530239 11.547966 0.425598 44 1 0 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6.302189 9.520447 4.940417 5.874493 18 C 2.541750 6.310325 8.754660 4.026180 5.293007 19 C 8.184145 11.505256 12.134864 7.886122 9.076841 20 C 3.979980 7.583740 9.424506 4.683724 5.987618 21 C 4.700482 8.667662 10.763184 5.996321 6.959433 22 C 6.075092 9.888165 11.540064 6.874741 7.861844 23 C 6.759628 10.151787 11.112560 6.676680 7.915313 24 C 6.290320 9.249854 9.821584 5.529565 7.076160 25 C 4.973021 7.936080 8.907321 4.400378 6.065004 26 C 5.254783 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647218 3.572776 28 C 7.602477 4.082177 1.346350 4.033659 4.571973 29 C 7.848388 3.620348 2.355913 4.946493 5.046132 30 C 6.926492 2.346925 3.614112 4.796913 4.628851 31 C 5.593852 1.355670 4.073099 3.684500 3.622595 32 H 7.992775 6.875036 6.525184 4.707906 3.122795 33 H 6.729564 3.346562 4.852732 4.245482 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236095 35 H 2.858916 2.265076 6.244355 3.361191 4.105574 36 H 2.451071 7.214324 10.600178 6.001777 6.792884 37 H 4.426912 8.677566 11.295259 6.500025 7.202558 38 H 6.776694 10.749525 12.580626 7.893538 8.701434 39 H 7.115675 9.692852 9.658472 5.725137 7.416398 40 H 4.911198 7.321481 7.915218 3.567388 5.592501 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008820 43 H 7.368382 2.559783 4.514116 5.766954 5.365676 44 H 4.108974 2.313022 6.127860 3.364892 2.072418 45 H 3.472620 3.844570 6.735674 2.717857 2.046436 46 H 4.221851 4.646650 5.538265 2.603948 5.144011 47 H 3.518539 4.379378 6.626885 3.933199 5.938421 48 H 4.646038 3.475291 4.927537 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080877 11.158362 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846232 0.000000 11 C 2.203407 1.322025 5.621224 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958883 3.466709 13 C 3.268523 4.342277 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704373 6.833217 3.156387 10.327393 6.707128 16 C 4.710061 6.397470 1.304278 8.879970 5.967623 17 C 5.995468 8.000921 2.305009 7.760192 7.315938 18 C 5.206123 7.320020 1.376169 6.856138 6.510263 19 C 8.151363 10.288403 6.471242 1.163345 9.003645 20 C 5.573472 7.803258 2.454857 5.389481 6.795780 21 C 6.460432 8.717488 3.724409 4.831534 7.646236 22 C 7.173271 9.427682 4.867731 3.509034 8.248497 23 C 7.104926 9.308354 5.075075 2.592286 8.078862 24 C 6.306459 8.455339 4.238822 3.509326 7.274698 25 C 5.490347 7.664064 2.858257 4.832229 6.592916 26 C 3.957640 4.230536 4.394417 11.253339 4.541659 27 C 4.286509 4.257671 5.157166 11.402659 4.592829 28 C 5.350751 4.781418 6.512091 12.711651 5.403042 29 C 6.051404 5.254595 7.186047 13.809901 6.095259 30 C 5.823484 5.228214 6.663107 13.695454 6.055992 31 C 4.846495 4.735950 5.331370 12.482963 5.329605 32 H 2.100616 2.150657 6.333933 9.546153 1.081664 33 H 3.230938 2.150396 6.103614 12.181210 3.146720 34 H 3.242442 4.990801 1.872158 8.084276 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859360 8.892605 3.348997 7.722078 8.169184 37 H 6.822577 9.040814 4.065995 5.637479 8.038262 38 H 7.993620 10.234026 5.828130 3.490046 9.040021 39 H 6.579102 8.604986 4.881073 3.490969 7.419548 40 H 5.108914 7.160913 2.511429 5.648299 6.178952 41 H 4.072648 4.328645 4.902458 10.587078 4.387736 42 H 6.988588 5.960185 8.262368 14.807794 6.902758 43 H 6.628585 5.918268 7.425753 14.614157 6.840130 44 H 3.262604 3.967650 4.052726 10.891574 4.125042 45 H 2.527133 4.201039 2.745383 9.134489 3.762447 46 H 5.590981 6.852751 2.959202 9.580337 6.575516 47 H 6.617593 7.836830 3.472903 10.541610 7.684863 48 H 6.029064 6.810070 4.157570 11.271064 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562865 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732619 4.781334 3.914692 4.691861 18 C 6.619167 4.331640 4.226599 3.661971 4.345315 19 C 10.280022 8.883221 8.850714 8.889018 9.228094 20 C 7.320522 5.299248 5.225588 4.916119 5.463736 21 C 8.294833 6.323229 6.462144 6.129667 6.763790 22 C 9.166001 7.399237 7.522840 7.323899 7.872012 23 C 9.168627 7.597675 7.555122 7.514638 7.902952 24 C 8.297143 6.772466 6.532917 6.569593 6.831165 25 C 7.330950 5.582335 5.284274 5.209799 5.523562 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557221 3.558732 2.529371 3.631771 3.688145 28 C 4.185276 4.691551 3.804255 4.784201 4.697723 29 C 4.494313 5.048777 4.347008 5.135726 5.138224 30 C 4.200979 4.366716 3.844401 4.425719 4.666319 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157570 6.595696 7.552474 33 H 1.080664 2.847656 3.526291 4.801457 5.821265 34 H 4.363944 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080999 5.685928 5.840159 4.953271 5.697672 37 H 8.534433 6.468484 6.753692 6.299223 7.052522 38 H 9.997463 8.253916 8.482766 8.257870 8.857807 39 H 8.553754 7.242090 6.880415 7.045113 7.164647 40 H 6.797407 5.117041 4.578731 4.582204 4.736067 41 H 3.863143 3.802523 2.722930 3.875165 3.838190 42 H 5.318333 6.093921 5.431328 6.189490 6.109568 43 H 4.864529 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753115 4.188103 46 H 5.988102 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758210 7.926015 7.030310 8.799316 7.104438 33 H 5.676930 7.564192 7.156227 11.192510 8.008397 34 H 2.412849 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673440 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765634 8.639023 13.542160 9.826066 44 H 3.359463 5.080250 4.953296 9.799773 6.063466 45 H 2.558973 3.872418 3.486080 8.044669 4.415516 46 H 2.756285 4.797809 4.168873 8.518047 5.050299 47 H 2.702954 4.532691 4.421025 9.433052 5.596885 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999723 8.949291 7.849505 6.649628 27 C 8.627092 9.520719 9.268772 8.057575 6.989295 28 C 10.013390 10.905029 10.627664 9.395686 8.354495 29 C 10.780257 11.773030 11.622380 10.444191 9.319612 30 C 10.267464 11.363593 11.376932 10.291421 9.073728 31 C 8.911885 10.034657 10.110803 9.076647 7.824021 32 H 7.864005 8.295892 8.019389 7.269294 6.781704 33 H 9.012501 9.970227 10.029820 9.139165 8.090582 34 H 5.029990 5.920673 5.768064 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084694 41 H 8.174450 8.951749 8.568086 7.305824 6.341266 42 H 11.858827 12.839142 12.658992 11.460995 10.359967 43 H 11.003272 12.152279 12.248431 11.207977 9.956717 44 H 7.009049 8.164356 8.485002 7.726748 6.498024 45 H 5.334287 6.431839 6.740009 6.042418 4.861747 46 H 6.414793 7.393734 7.255769 6.089323 4.861995 47 H 6.811158 7.960481 8.092411 7.110144 5.798324 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507796 5.412859 6.188468 6.973891 7.048310 33 H 3.029074 3.507933 3.875424 3.858522 3.417126 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272394 9.073489 10.446866 11.099647 10.461897 38 H 9.975342 10.539763 11.925058 12.764335 12.310601 39 H 8.075389 8.097065 9.379259 10.520252 10.510308 40 H 5.840380 6.067555 7.410608 8.422287 8.265234 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977383 4.907718 4.960107 4.030722 45 H 3.453170 4.465142 5.683977 6.108592 5.413743 46 H 3.330045 3.685514 4.786138 5.491307 5.257801 47 H 4.009231 4.748971 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966963 4.283595 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364421 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984715 4.935541 0.000000 35 H 2.822147 7.099985 4.714202 3.478505 0.000000 36 H 7.829290 8.731042 8.488444 5.171716 5.219331 37 H 9.082437 8.324446 9.186755 5.558882 6.815408 38 H 10.966879 9.044766 10.806497 6.942939 8.936762 39 H 9.374385 7.322395 9.420309 4.961572 8.060690 40 H 7.073827 6.434508 7.515113 2.703127 5.604240 41 H 3.371245 5.058001 4.092950 3.176184 4.531398 42 H 3.392061 7.731099 4.620586 6.934213 6.071461 43 H 2.137768 7.852806 3.940820 6.552823 4.572770 44 H 2.797187 5.163289 2.684557 3.641789 2.565134 45 H 4.096346 4.613386 3.793158 2.552760 3.055517 46 H 4.260151 7.309918 6.158288 2.615798 3.063792 47 H 4.433394 8.529697 6.745949 3.862674 2.517371 48 H 3.079701 7.765102 5.621457 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757335 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732158 9.991808 7.243495 5.377655 42 H 11.087140 12.184171 13.834928 11.494828 9.443020 43 H 9.714823 11.114497 13.068579 11.478643 9.188311 44 H 5.966178 7.011665 8.965335 8.253344 6.074629 45 H 4.771193 5.428210 7.243909 6.627306 4.575069 46 H 5.814043 6.860934 8.424833 6.308790 3.967866 47 H 5.432709 7.011886 8.900533 7.515447 5.117087 48 H 6.732088 8.111672 9.907496 8.018162 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523856 6.455232 6.092838 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911584 4.844833 48 H 3.563052 5.188490 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716071957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172012996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.55D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-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 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000195 -0.000003045 -0.000001853 2 9 -0.000000464 -0.000001602 -0.000000964 3 9 0.000002186 0.000002635 0.000001254 4 8 0.000000627 0.000000802 0.000000200 5 7 -0.000002161 0.000000797 0.000000728 6 7 -0.000002030 0.000001321 0.000001279 7 7 -0.000002795 0.000002023 0.000001792 8 7 0.000000377 -0.000000895 -0.000000652 9 7 0.000000086 0.000001964 0.000001190 10 6 -0.000002754 0.000002390 0.000002106 11 6 -0.000002436 0.000001209 0.000001286 12 6 -0.000001451 -0.000000480 -0.000000018 13 6 0.000000236 -0.000000090 -0.000000148 14 6 0.000000737 -0.000001326 -0.000000933 15 6 0.000002304 -0.000001047 -0.000001054 16 6 0.000000319 -0.000001685 -0.000001150 17 6 -0.000000451 -0.000002507 -0.000001634 18 6 0.000000033 -0.000001403 -0.000000833 19 6 0.000000117 0.000001406 0.000000863 20 6 0.000000037 -0.000000685 -0.000000359 21 6 -0.000000723 -0.000001027 -0.000000649 22 6 -0.000000497 -0.000000479 -0.000000167 23 6 -0.000000025 0.000000717 0.000000479 24 6 0.000000774 0.000001078 0.000000588 25 6 0.000000776 0.000000365 0.000000114 26 6 0.000000489 0.000000199 0.000000072 27 6 0.000001265 0.000001254 0.000000533 28 6 0.000001324 0.000001602 0.000000882 29 6 0.000001159 0.000000883 0.000000311 30 6 0.000000528 -0.000000228 -0.000000237 31 6 0.000000051 -0.000000492 -0.000000319 32 1 -0.000003002 0.000003057 0.000002469 33 1 -0.000002302 0.000000712 0.000000868 34 1 0.000000600 0.000000357 0.000000307 35 1 0.000000330 -0.000001974 -0.000001338 36 1 -0.000000643 -0.000003162 -0.000001865 37 1 -0.000001301 -0.000001872 -0.000000975 38 1 -0.000001230 -0.000000686 -0.000000224 39 1 0.000001360 0.000001913 0.000000989 40 1 0.000001312 0.000000710 0.000000185 41 1 0.000001447 0.000001848 0.000000923 42 1 0.000001359 0.000001156 0.000000509 43 1 0.000000141 -0.000000805 -0.000000536 44 1 -0.000001842 -0.000001012 -0.000000372 45 1 -0.000001707 -0.000000564 -0.000000048 46 1 0.000002714 -0.000000432 -0.000000771 47 1 0.000002718 -0.000001950 -0.000001736 48 1 0.000002601 -0.000000951 -0.000001092 ------------------------------------------------------------------- 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 0.000000170 RMS 0.000000039 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= -3.37D-11 DEPred=-1.05D-11 R= 3.21D+00 Trust test= 3.21D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.71174747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 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0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.039638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014574 10.796675 2.824238 3 9 0 2.463413 9.476739 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083135 11.159730 5.095709 6 7 0 2.108407 10.875179 5.925189 7 7 0 2.701502 12.489248 4.454483 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502501 11 6 0 1.454734 12.114440 4.224616 12 6 0 -0.144501 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211172 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417463 10.052387 22 6 0 0.857301 5.853090 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295237 5.915007 8.134223 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203453 9.323688 2.033174 28 6 0 1.350293 9.800757 0.738575 29 6 0 0.393818 10.599937 0.128340 30 6 0 -0.749691 10.926430 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024243 11.735314 5.973450 33 1 0 0.793852 12.501167 3.462047 34 1 0 0.850298 7.942214 5.352176 35 1 0 -2.242559 8.956604 4.125285 36 1 0 -2.739557 7.104310 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832670 11.965097 39 1 0 3.163970 4.935002 8.549190 40 1 0 1.454679 5.937271 7.061542 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542981 10.955983 -0.885296 43 1 0 -1.530230 11.547964 0.425600 44 1 0 -0.974824 11.057148 4.873911 45 1 0 -0.276666 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414146 3.858391 5.491484 2.827692 0.000000 6 N 5.917573 5.159557 6.045863 3.047681 1.349144 7 N 7.604051 5.269143 5.338174 4.416145 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619551 13.023933 8.918962 10.073616 10 C 7.198123 5.800811 5.913656 3.990304 2.080797 11 C 6.559099 3.966568 5.036754 3.752922 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744796 3.803041 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874493 18 C 2.541750 6.310324 8.754661 4.026179 5.293014 19 C 8.184145 11.505256 12.134858 7.886120 9.076857 20 C 3.979980 7.583739 9.424504 4.683723 5.987629 21 C 4.700483 8.667655 10.763174 5.996312 6.959427 22 C 6.075093 9.888159 11.540053 6.874733 7.861842 23 C 6.759627 10.151787 11.112555 6.676678 7.915328 24 C 6.290319 9.249860 9.821589 5.529572 7.076192 25 C 4.973019 7.936086 8.907327 4.400387 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647217 3.572765 28 C 7.602479 4.082177 1.346351 4.033658 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046115 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684500 3.622583 32 H 7.992788 6.875019 6.525119 4.707906 3.122795 33 H 6.729544 3.346543 4.852767 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236108 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792883 37 H 4.426913 8.677552 11.295243 6.500010 7.202536 38 H 6.776696 10.749515 12.580609 7.893525 8.701423 39 H 7.115673 9.692863 9.658483 5.725150 7.416444 40 H 4.911195 7.321493 7.915235 3.567409 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887210 4.508559 2.599714 5.991348 6.008802 43 H 7.368381 2.559783 4.514116 5.766953 5.365661 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472618 3.844577 6.735667 2.717857 2.046437 46 H 4.221857 4.646647 5.538274 2.603946 5.144014 47 H 3.518549 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927547 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080904 11.158406 7.616915 0.000000 10 C 1.321595 1.358164 5.708383 9.846276 0.000000 11 C 2.203407 1.322025 5.621238 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268515 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704368 6.833219 3.156384 10.327387 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967635 17 C 5.995485 8.000926 2.305009 7.760191 7.315954 18 C 5.206143 7.320037 1.376169 6.856137 6.510287 19 C 8.151390 10.288444 6.471241 1.163345 9.003688 20 C 5.573497 7.803283 2.454857 5.389480 6.795811 21 C 6.460441 8.717494 3.724406 4.831534 7.646250 22 C 7.173283 9.427696 4.867729 3.509034 8.248517 23 C 7.104953 9.308392 5.075074 2.592286 8.078902 24 C 6.306501 8.455398 4.238822 3.509326 7.274757 25 C 5.490390 7.664118 2.858258 4.832229 6.592972 26 C 3.957617 4.230526 4.394417 11.253336 4.541637 27 C 4.286473 4.257659 5.157167 11.402654 4.592796 28 C 5.350709 4.781393 6.512092 12.711645 5.402998 29 C 6.051366 5.254561 7.186048 13.809896 6.095214 30 C 5.823456 5.228182 6.663108 13.695451 6.055956 31 C 4.846474 4.735928 5.331370 12.482960 5.329580 32 H 2.100616 2.150656 6.333959 9.546210 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242448 4.990824 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859377 8.892608 3.348997 7.722077 8.169200 37 H 6.822572 9.040799 4.065991 5.637480 8.038258 38 H 7.993623 10.234028 5.828127 3.490047 9.040030 39 H 6.579156 8.605064 4.881075 3.490968 7.419623 40 H 5.108972 7.160986 2.511432 5.648299 6.179025 41 H 4.072611 4.328643 4.902459 10.587072 4.387707 42 H 6.988548 5.960147 8.262370 14.807789 6.902709 43 H 6.628559 5.918232 7.425753 14.614154 6.840094 44 H 3.262609 3.967645 4.052721 10.891572 4.125043 45 H 2.527142 4.201040 2.745387 9.134486 3.762453 46 H 5.590975 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684863 48 H 6.029051 6.810066 4.157568 11.271058 6.880220 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732612 4.781331 3.914692 4.691865 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280048 8.883221 8.850712 8.889016 9.228089 20 C 7.320537 5.299246 5.225586 4.916118 5.463735 21 C 8.294828 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597675 7.555120 7.514636 7.902948 24 C 8.297188 6.772478 6.532922 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185274 4.691547 3.804255 4.784204 4.697730 29 C 4.494301 5.048774 4.347008 5.135729 5.138230 30 C 4.200962 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595696 7.552469 33 H 1.080664 2.847655 3.526305 4.801460 5.821275 34 H 4.363967 2.663330 1.921356 2.472349 3.049195 35 H 4.863309 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534408 6.468457 6.753675 6.299218 7.052526 38 H 9.997453 8.253897 8.482753 8.257866 8.857809 39 H 8.553815 7.242111 6.880426 7.045115 7.164637 40 H 6.797468 5.117068 4.578747 4.582206 4.736055 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318319 6.093917 5.431328 6.189493 6.109575 43 H 4.864507 5.049447 4.694522 5.099555 5.379722 44 H 2.728041 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524011 12.809453 9.495017 30 C 5.864772 8.201851 7.933825 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758226 7.926040 7.030340 8.799371 7.104478 33 H 5.676930 7.564178 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236387 9.647089 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765632 8.639022 13.542158 9.826065 44 H 3.359455 5.080235 4.953286 9.799770 6.063459 45 H 2.558978 3.872414 3.486079 8.044667 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989302 28 C 10.013380 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291426 9.073734 31 C 8.911876 10.034649 10.110801 9.076652 7.824027 32 H 7.864029 8.295923 8.019441 7.269364 6.781768 33 H 9.012489 9.970223 10.029839 9.139205 8.090619 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003263 12.152271 12.248429 11.207982 9.956723 44 H 7.009029 8.164340 8.484997 7.726755 6.498032 45 H 5.334270 6.431825 6.740006 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861987 47 H 6.811164 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507769 5.412816 6.188412 6.973835 7.048267 33 H 3.029093 3.507966 3.875453 3.858536 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310588 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364391 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984728 4.935568 0.000000 35 H 2.822148 7.099982 4.714191 3.478507 0.000000 36 H 7.829288 8.731068 8.488425 5.171715 5.219332 37 H 9.082421 8.324453 9.186721 5.558869 6.815403 38 H 10.966867 9.044786 10.806480 6.942928 8.936759 39 H 9.374396 7.322482 9.420368 4.961582 8.060692 40 H 7.073840 6.434586 7.515170 2.703147 5.604243 41 H 3.371245 5.057960 4.092989 3.176182 4.531401 42 H 3.392061 7.731038 4.620597 6.934213 6.071464 43 H 2.137768 7.852765 3.940807 6.552824 4.572770 44 H 2.797189 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552762 3.055525 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433395 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765086 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991792 7.243507 5.377673 42 H 11.087140 12.184155 13.834913 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966162 7.011633 8.965312 8.253361 6.074648 45 H 4.771187 5.428181 7.243888 6.627324 4.575095 46 H 5.814048 6.860938 8.424835 6.308778 3.967851 47 H 5.432718 7.011898 8.900541 7.515431 5.117068 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509639 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717562766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173503443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000018 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 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3132 1476. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000253 -0.000002985 -0.000001941 2 9 -0.000000526 -0.000001573 -0.000000885 3 9 0.000002055 0.000002644 0.000001331 4 8 0.000000586 0.000000713 0.000000522 5 7 -0.000001834 0.000000540 0.000000940 6 7 -0.000002533 0.000001606 0.000001266 7 7 -0.000002765 0.000002363 0.000001945 8 7 0.000000439 -0.000000862 -0.000000646 9 7 0.000000190 0.000001927 0.000001288 10 6 -0.000002699 0.000002123 0.000001904 11 6 -0.000002437 0.000001017 0.000001078 12 6 -0.000001361 -0.000000200 0.000000097 13 6 0.000000066 -0.000000210 -0.000000121 14 6 0.000000756 -0.000001276 -0.000000978 15 6 0.000002299 -0.000001223 -0.000001231 16 6 0.000000472 -0.000001580 -0.000001030 17 6 -0.000000318 -0.000002593 -0.000001464 18 6 0.000000047 -0.000001372 -0.000001042 19 6 -0.000000128 0.000001493 0.000000677 20 6 0.000000019 -0.000000692 -0.000000499 21 6 -0.000000666 -0.000001117 -0.000000425 22 6 -0.000000694 -0.000000393 -0.000000132 23 6 0.000000229 0.000000625 0.000000429 24 6 0.000000805 0.000001087 0.000000653 25 6 0.000000808 0.000000408 0.000000124 26 6 0.000000511 0.000000182 -0.000000029 27 6 0.000001051 0.000001287 0.000000679 28 6 0.000001643 0.000001554 0.000000633 29 6 0.000001069 0.000000882 0.000000376 30 6 0.000000365 -0.000000183 -0.000000179 31 6 0.000000299 -0.000000598 -0.000000382 32 1 -0.000002982 0.000003057 0.000002512 33 1 -0.000002285 0.000000692 0.000000834 34 1 0.000000515 0.000000545 0.000000074 35 1 0.000000382 -0.000001993 -0.000001318 36 1 -0.000000761 -0.000003149 -0.000001873 37 1 -0.000001319 -0.000001913 -0.000000972 38 1 -0.000001257 -0.000000705 -0.000000241 39 1 0.000001360 0.000001952 0.000000962 40 1 0.000001335 0.000000707 0.000000221 41 1 0.000001464 0.000001852 0.000000899 42 1 0.000001382 0.000001159 0.000000458 43 1 0.000000174 -0.000000800 -0.000000551 44 1 -0.000001812 -0.000001037 -0.000000265 45 1 -0.000001710 -0.000000675 -0.000000152 46 1 0.000002696 -0.000000421 -0.000000764 47 1 0.000002732 -0.000001905 -0.000001715 48 1 0.000002592 -0.000000959 -0.000001067 ------------------------------------------------------------------- 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 0.000000271 RMS 0.000000048 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= 3.05D-11 DEPred=-1.04D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.89806884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 -0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24821 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 -0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55480 -0.00000 0.00000 -0.00002 -0.00002 -1.55482 D15 2.58893 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54002 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.456016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706137 2 9 0 -2.014575 10.796686 2.824241 3 9 0 2.463390 9.476720 0.053987 4 8 0 1.049182 8.394205 4.507035 5 7 0 1.083144 11.159722 5.095716 6 7 0 2.108395 10.875176 5.925224 7 7 0 2.701539 12.489214 4.454504 8 7 0 -0.529407 7.361515 6.476528 9 7 0 3.815047 4.264657 11.912759 10 6 0 3.051159 11.699282 5.502542 11 6 0 1.454772 12.114414 4.224615 12 6 0 -0.144500 10.404043 5.144505 13 6 0 -0.084156 9.167640 4.204674 14 6 0 -1.387675 8.321927 4.372470 15 6 0 -1.376580 7.099665 3.447252 16 6 0 -1.519660 7.874148 5.799958 17 6 0 -2.201431 7.296642 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736831 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089853 6.417438 10.052383 22 6 0 0.857289 5.853070 10.892009 23 6 0 2.034610 5.316330 10.349438 24 6 0 2.251973 5.351370 8.964670 25 6 0 1.295256 5.915044 8.134226 26 6 0 0.062669 9.644586 2.768708 27 6 0 1.203441 9.323683 2.033163 28 6 0 1.350276 9.800747 0.738562 29 6 0 0.393801 10.599929 0.128330 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144982 32 1 0 4.024239 11.735291 5.973513 33 1 0 0.793911 12.501134 3.462025 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956611 4.125287 36 1 0 -2.739561 7.104297 8.979495 37 1 0 -0.985721 6.851951 10.484576 38 1 0 0.697492 5.832626 11.965091 39 1 0 3.164003 4.935069 8.549196 40 1 0 1.454710 5.937329 7.061547 41 1 0 1.972471 8.706359 2.480769 42 1 0 0.542960 10.955972 -0.885308 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974816 11.057162 4.873905 45 1 0 -0.276674 10.078848 6.177615 46 1 0 -0.498259 6.482904 3.650938 47 1 0 -2.273626 6.494582 3.601256 48 1 0 -1.346449 7.412669 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414151 3.858401 5.491502 2.827681 0.000000 6 N 5.917561 5.159568 6.045917 3.047689 1.349144 7 N 7.604057 5.269168 5.338200 4.416122 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351246 9 N 9.344871 12.619550 13.023941 8.918964 10.073593 10 C 7.198115 5.800830 5.913713 3.990298 2.080796 11 C 6.559113 3.966589 5.036753 3.752894 1.344753 12 C 4.052502 3.005824 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900300 2.441639 3.831593 15 C 3.744789 3.803044 5.648894 2.946743 5.025110 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714952 6.302190 9.520446 4.940418 5.874493 18 C 2.541750 6.310326 8.754660 4.026181 5.293005 19 C 8.184145 11.505255 12.134864 7.886122 9.076836 20 C 3.979980 7.583740 9.424506 4.683724 5.987615 21 C 4.700482 8.667664 10.763186 5.996323 6.959434 22 C 6.075092 9.888166 11.540066 6.874743 7.861843 23 C 6.759628 10.151787 11.112560 6.676680 7.915308 24 C 6.290320 9.249853 9.821582 5.529563 7.076152 25 C 4.973021 7.936079 8.907319 4.400376 6.064996 26 C 5.254783 2.375997 3.627857 2.357635 2.958374 27 C 6.423553 3.626454 2.351176 2.647219 3.572778 28 C 7.602477 4.082177 1.346350 4.033659 4.571976 29 C 7.848388 3.620348 2.355913 4.946493 5.046135 30 C 6.926493 2.346925 3.614112 4.796913 4.628854 31 C 5.593853 1.355670 4.073099 3.684500 3.622597 32 H 7.992773 6.875040 6.525195 4.707905 3.122795 33 H 6.729569 3.346566 4.852727 4.245477 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236092 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600178 6.001778 6.792885 37 H 4.426912 8.677569 11.295262 6.500029 7.202562 38 H 6.776694 10.749527 12.580628 7.893540 8.701436 39 H 7.115675 9.692850 9.658469 5.725134 7.416387 40 H 4.911199 7.321478 7.915214 3.567384 5.592489 41 H 6.561698 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008824 43 H 7.368383 2.559783 4.514116 5.766954 5.365679 44 H 4.108979 2.313021 6.127859 3.364892 2.072419 45 H 3.472621 3.844568 6.735675 2.717858 2.046436 46 H 4.221850 4.646650 5.538263 2.603948 5.144010 47 H 3.518537 4.379378 6.626883 3.933199 5.938421 48 H 4.646037 3.475291 4.927535 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428064 6.389123 0.000000 9 N 9.080870 11.158351 7.616916 0.000000 10 C 1.321595 1.358164 5.708356 9.846220 0.000000 11 C 2.203407 1.322025 5.621221 11.238200 2.086596 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268524 4.342276 2.936266 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156388 10.327394 6.707128 16 C 4.710058 6.397468 1.304278 8.879969 5.967620 17 C 5.995465 8.000921 2.305009 7.760191 7.315935 18 C 5.206119 7.320017 1.376169 6.856137 6.510258 19 C 8.151356 10.288392 6.471241 1.163345 9.003634 20 C 5.573467 7.803252 2.454857 5.389480 6.795773 21 C 6.460430 8.717486 3.724409 4.831533 7.646233 22 C 7.173268 9.427679 4.867731 3.509034 8.248492 23 C 7.104919 9.308345 5.075076 2.592286 8.078852 24 C 6.306448 8.455325 4.238822 3.509326 7.274684 25 C 5.490336 7.664052 2.858257 4.832229 6.592902 26 C 3.957644 4.230538 4.394417 11.253339 4.541663 27 C 4.286515 4.257673 5.157166 11.402659 4.592834 28 C 5.350758 4.781422 6.512091 12.711651 5.403050 29 C 6.051411 5.254601 7.186046 13.809901 6.095267 30 C 5.823489 5.228221 6.663107 13.695453 6.055999 31 C 4.846499 4.735955 5.331369 12.482962 5.329610 32 H 2.100616 2.150657 6.333927 9.546139 1.081664 33 H 3.230938 2.150396 6.103612 12.181204 3.146720 34 H 3.242440 4.990796 1.872158 8.084276 4.356823 35 H 5.084436 6.085375 3.317765 10.924915 6.119031 36 H 6.859357 8.892606 3.348997 7.722078 8.169181 37 H 6.822579 9.040817 4.065996 5.637479 8.038263 38 H 7.993620 10.234026 5.828130 3.490046 9.040019 39 H 6.579088 8.604968 4.881073 3.490969 7.419529 40 H 5.108900 7.160897 2.511428 5.648299 6.178935 41 H 4.072654 4.328644 4.902458 10.587078 4.387740 42 H 6.988595 5.960192 8.262368 14.807794 6.902767 43 H 6.628590 5.918276 7.425753 14.614156 6.840137 44 H 3.262604 3.967651 4.052727 10.891574 4.125042 45 H 2.527132 4.201038 2.745382 9.134488 3.762446 46 H 5.590981 6.852749 2.959204 9.580339 6.575515 47 H 6.617593 7.836830 3.472904 10.541612 7.684863 48 H 6.029066 6.810070 4.157571 11.271065 6.880232 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324481 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732622 4.781335 3.914692 4.691860 18 C 6.619166 4.331641 4.226600 3.661971 4.345315 19 C 10.280015 8.883220 8.850714 8.889018 9.228095 20 C 7.320519 5.299248 5.225588 4.916120 5.463737 21 C 8.294834 6.323232 6.462146 6.129668 6.763790 22 C 9.166000 7.399239 7.522841 7.323900 7.872013 23 C 9.168621 7.597674 7.555122 7.514638 7.902953 24 C 8.297133 6.772462 6.532915 6.569593 6.831167 25 C 7.330940 5.582332 5.284272 5.209799 5.523564 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558732 2.529371 3.631770 3.688144 28 C 4.185277 4.691552 3.804255 4.784200 4.697721 29 C 4.494316 5.048777 4.347008 5.135725 5.138223 30 C 4.200983 4.366717 3.844401 4.425719 4.666319 31 C 3.552318 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157570 6.595695 7.552474 33 H 1.080664 2.847657 3.526289 4.801457 5.821264 34 H 4.363939 2.663326 1.921355 2.472348 3.049197 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685931 5.840160 4.953271 5.697671 37 H 8.534438 6.468490 6.753695 6.299225 7.052522 38 H 9.997465 8.253920 8.482768 8.257871 8.857807 39 H 8.553740 7.242084 6.880412 7.045113 7.164650 40 H 6.797393 5.117035 4.578727 4.582204 4.736070 41 H 3.863140 3.802524 2.722930 3.875165 3.838189 42 H 5.318337 6.093921 5.431328 6.189489 6.109567 43 H 4.864534 5.049448 4.694522 5.099555 5.379720 44 H 2.728050 1.090511 2.193499 2.811298 4.225936 45 H 3.309931 1.091117 2.181709 2.753114 4.188103 46 H 5.988099 4.210845 2.772348 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129115 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830121 6.574571 11.406492 7.713098 32 H 6.758207 7.926011 7.030303 8.799303 7.104429 33 H 5.676931 7.564195 7.156227 11.192504 8.008395 34 H 2.412848 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882384 4.631251 2.673439 3.409759 40 H 3.766929 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765635 8.639023 13.542159 9.826067 44 H 3.359466 5.080254 4.953298 9.799773 6.063468 45 H 2.558973 3.872420 3.486081 8.044669 4.415517 46 H 2.756285 4.797808 4.168873 8.518049 5.050300 47 H 2.702953 4.532689 4.421025 9.433054 5.596885 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999725 8.949291 7.849504 6.649627 27 C 8.627094 9.520721 9.268772 8.057573 6.989293 28 C 10.013392 10.905030 10.627664 9.395684 8.354494 29 C 10.780259 11.773032 11.622380 10.444189 9.319610 30 C 10.267466 11.363594 11.376932 10.291419 9.073727 31 C 8.911887 10.034659 10.110803 9.076645 7.824019 32 H 7.864000 8.295885 8.019376 7.269278 6.781688 33 H 9.012503 9.970228 10.029815 9.139156 8.090574 34 H 5.029992 5.920675 5.768064 4.661261 3.470916 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940037 4.261527 5.278852 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174452 8.951751 8.568086 7.305823 6.341264 42 H 11.858829 12.839144 12.658992 11.460993 10.359966 43 H 11.003274 12.152280 12.248430 11.207975 9.956716 44 H 7.009054 8.164360 8.485002 7.726746 6.498022 45 H 5.334290 6.431842 6.740009 6.042416 4.861744 46 H 6.414793 7.393734 7.255771 6.089326 4.861998 47 H 6.811157 7.960481 8.092412 7.110147 5.798327 48 H 7.818127 8.910503 8.888992 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507800 5.412865 6.188477 6.973900 7.048318 33 H 3.029071 3.507928 3.875420 3.858521 3.417127 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272397 9.073493 10.446869 11.099651 10.461900 38 H 9.975345 10.539766 11.925061 12.764338 12.310603 39 H 8.075386 8.097062 9.379256 10.520249 10.510306 40 H 5.840376 6.067551 7.410604 8.422284 8.265231 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465142 5.683978 6.108593 5.413742 46 H 3.330045 3.685512 4.786136 5.491305 5.257800 47 H 4.009231 4.748970 5.679648 6.002521 5.433621 48 H 2.665099 3.207607 3.966962 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364426 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428308 4.984712 4.935536 0.000000 35 H 2.822147 7.099985 4.714204 3.478505 0.000000 36 H 7.829291 8.731038 8.488448 5.171717 5.219331 37 H 9.082440 8.324446 9.186761 5.558885 6.815409 38 H 10.966881 9.044761 10.806499 6.942941 8.936763 39 H 9.374383 7.322374 9.420297 4.961569 8.060689 40 H 7.073824 6.434489 7.515101 2.703122 5.604240 41 H 3.371245 5.058007 4.092943 3.176184 4.531397 42 H 3.392061 7.731110 4.620585 6.934213 6.071460 43 H 2.137768 7.852814 3.940824 6.552823 4.572770 44 H 2.797187 5.163289 2.684559 3.641789 2.565136 45 H 4.096345 4.613384 3.793158 2.552760 3.055516 46 H 4.260150 7.309918 6.158285 2.615799 3.063792 47 H 4.433394 8.529697 6.745949 3.862675 2.517371 48 H 3.079701 7.765104 5.621456 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732162 9.991810 7.243492 5.377651 42 H 11.087140 12.184175 13.834931 11.494825 9.443017 43 H 9.714824 11.114500 13.068581 11.478640 9.188308 44 H 5.966183 7.011673 8.965340 8.253339 6.074624 45 H 4.771195 5.428216 7.243913 6.627301 4.575063 46 H 5.814042 6.860934 8.424834 6.308794 3.967870 47 H 5.432707 7.011883 8.900532 7.515451 5.117092 48 H 6.732087 8.111672 9.907496 8.018165 5.634702 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509636 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523855 6.455230 6.092837 4.758843 4.400455 47 H 4.916989 6.925778 6.014493 4.911586 4.844832 48 H 3.563051 5.188489 4.586297 4.420284 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716240754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172181866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000020 -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 367. 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 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000179 -0.000003057 -0.000001839 2 9 -0.000000466 -0.000001603 -0.000000966 3 9 0.000002189 0.000002636 0.000001254 4 8 0.000000643 0.000000801 0.000000170 5 7 -0.000002214 0.000000833 0.000000700 6 7 -0.000001969 0.000001269 0.000001300 7 7 -0.000002830 0.000001979 0.000001796 8 7 0.000000396 -0.000000911 -0.000000639 9 7 0.000000069 0.000001971 0.000001173 10 6 -0.000002745 0.000002450 0.000002093 11 6 -0.000002382 0.000001239 0.000001290 12 6 -0.000001483 -0.000000520 -0.000000030 13 6 0.000000252 -0.000000092 -0.000000146 14 6 0.000000738 -0.000001330 -0.000000933 15 6 0.000002305 -0.000001027 -0.000001037 16 6 0.000000278 -0.000001680 -0.000001177 17 6 -0.000000454 -0.000002498 -0.000001653 18 6 0.000000010 -0.000001410 -0.000000778 19 6 0.000000232 0.000001345 0.000000962 20 6 0.000000029 -0.000000682 -0.000000354 21 6 -0.000000746 -0.000001007 -0.000000669 22 6 -0.000000552 -0.000000451 -0.000000159 23 6 -0.000000046 0.000000723 0.000000486 24 6 0.000000772 0.000001085 0.000000509 25 6 0.000000761 0.000000369 0.000000093 26 6 0.000000486 0.000000202 0.000000094 27 6 0.000001308 0.000001248 0.000000499 28 6 0.000001284 0.000001617 0.000000897 29 6 0.000001173 0.000000876 0.000000313 30 6 0.000000555 -0.000000235 -0.000000254 31 6 0.000000011 -0.000000465 -0.000000327 32 1 -0.000003013 0.000003054 0.000002461 33 1 -0.000002297 0.000000705 0.000000883 34 1 0.000000609 0.000000341 0.000000334 35 1 0.000000320 -0.000001966 -0.000001341 36 1 -0.000000622 -0.000003161 -0.000001880 37 1 -0.000001291 -0.000001871 -0.000000981 38 1 -0.000001229 -0.000000683 -0.000000210 39 1 0.000001372 0.000001902 0.000000985 40 1 0.000001308 0.000000711 0.000000182 41 1 0.000001448 0.000001846 0.000000927 42 1 0.000001355 0.000001153 0.000000521 43 1 0.000000140 -0.000000807 -0.000000533 44 1 -0.000001854 -0.000001004 -0.000000388 45 1 -0.000001713 -0.000000561 -0.000000024 46 1 0.000002720 -0.000000434 -0.000000771 47 1 0.000002716 -0.000001952 -0.000001737 48 1 0.000002602 -0.000000948 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000048 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -4.55D-12 DEPred=-1.46D-11 R= 3.12D-01 Trust test= 3.12D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.20067688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.619516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476740 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083134 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925187 7 7 0 2.701500 12.489250 4.454482 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264637 11.912755 10 6 0 3.051153 11.699303 5.502498 11 6 0 1.454732 12.114442 4.224616 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211172 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024245 11.735314 5.973446 33 1 0 0.793849 12.501169 3.462049 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242559 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852003 10.484582 38 1 0 0.697516 5.832671 11.965098 39 1 0 3.163969 4.935000 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480783 42 1 0 0.542982 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310324 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076858 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763173 5.996311 6.959427 22 C 6.075093 9.888158 11.540052 6.874732 7.861842 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290318 9.249860 9.821588 5.529572 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848390 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992790 6.875018 6.525113 4.707906 3.122795 33 H 6.729543 3.346541 4.852769 4.245516 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214322 10.600180 6.001775 6.792883 37 H 4.426914 8.677551 11.295242 6.500009 7.202536 38 H 6.776696 10.749515 12.580608 7.893525 8.701423 39 H 7.115673 9.692863 9.658483 5.725151 7.416446 40 H 4.911195 7.321493 7.915235 3.567410 5.592552 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472619 3.844578 6.735667 2.717857 2.046437 46 H 4.221857 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080905 11.158408 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846278 0.000000 11 C 2.203407 1.322025 5.621239 11.238237 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707124 16 C 4.710074 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000928 2.305009 7.760191 7.315956 18 C 5.206145 7.320038 1.376169 6.856137 6.510289 19 C 8.151392 10.288446 6.471240 1.163345 9.003690 20 C 5.573498 7.803285 2.454857 5.389480 6.795814 21 C 6.460442 8.717495 3.724406 4.831534 7.646252 22 C 7.173284 9.427698 4.867728 3.509034 8.248519 23 C 7.104955 9.308394 5.075074 2.592286 8.078905 24 C 6.306503 8.455401 4.238822 3.509326 7.274760 25 C 5.490392 7.664121 2.858258 4.832229 6.592975 26 C 3.957615 4.230525 4.394417 11.253336 4.541635 27 C 4.286470 4.257658 5.157167 11.402653 4.592793 28 C 5.350705 4.781391 6.512092 12.711644 5.402994 29 C 6.051363 5.254559 7.186048 13.809895 6.095211 30 C 5.823453 5.228179 6.663108 13.695450 6.055953 31 C 4.846473 4.735926 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333961 9.546213 1.081664 33 H 3.230938 2.150395 6.103626 12.181236 3.146720 34 H 3.242448 4.990826 1.872160 8.084272 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119027 36 H 6.859379 8.892610 3.348997 7.722076 8.169202 37 H 6.822573 9.040800 4.065991 5.637480 8.038259 38 H 7.993624 10.234028 5.828127 3.490047 9.040032 39 H 6.579158 8.605068 4.881075 3.490968 7.419627 40 H 5.108974 7.160990 2.511432 5.648299 6.179028 41 H 4.072608 4.328643 4.902459 10.587071 4.387705 42 H 6.988544 5.960144 8.262370 14.807788 6.902705 43 H 6.628557 5.918229 7.425753 14.614153 6.840092 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684863 48 H 6.029050 6.810065 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850711 8.889016 9.228089 20 C 7.320538 5.299246 5.225585 4.916118 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763792 22 C 9.166003 7.399224 7.522830 7.323896 7.872012 23 C 9.168652 7.597675 7.555120 7.514636 7.902948 24 C 8.297190 6.772478 6.532922 6.569593 6.831158 25 C 7.330994 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526307 4.801460 5.821276 34 H 4.363969 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534407 6.468456 6.753674 6.299218 7.052526 38 H 9.997453 8.253896 8.482752 8.257866 8.857809 39 H 8.553818 7.242111 6.880426 7.045115 7.164637 40 H 6.797470 5.117069 4.578747 4.582206 4.736055 41 H 3.863159 3.802518 2.722929 3.875169 3.838198 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850546 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524011 12.809452 9.495016 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758227 7.926042 7.030343 8.799375 7.104481 33 H 5.676930 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746892 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510055 8.765633 8.639022 13.542157 9.826065 44 H 3.359455 5.080235 4.953286 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520709 9.268768 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773020 11.622376 10.444196 9.319618 30 C 10.267455 11.363584 11.376929 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864032 8.295926 8.019444 7.269368 6.781772 33 H 9.012488 9.970223 10.029840 9.139207 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740006 6.042428 4.861760 46 H 6.414795 7.393733 7.255764 6.089314 4.861987 47 H 6.811165 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910502 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412812 6.188407 6.973831 7.048264 33 H 3.029094 3.507968 3.875455 3.858537 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030724 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984729 4.935570 0.000000 35 H 2.822148 7.099982 4.714191 3.478508 0.000000 36 H 7.829288 8.731071 8.488424 5.171716 5.219332 37 H 9.082421 8.324455 9.186720 5.558868 6.815403 38 H 10.966866 9.044789 10.806479 6.942927 8.936758 39 H 9.374396 7.322486 9.420371 4.961582 8.060692 40 H 7.073840 6.434590 7.515173 2.703147 5.604243 41 H 3.371245 5.057957 4.092992 3.176182 4.531401 42 H 3.392061 7.731033 4.620598 6.934213 6.071464 43 H 2.137768 7.852762 3.940806 6.552824 4.572770 44 H 2.797189 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613395 3.793151 2.552762 3.055525 46 H 4.260151 7.309915 6.158309 2.615795 3.063792 47 H 4.433394 8.529697 6.745955 3.862674 2.517371 48 H 3.079700 7.765085 5.621470 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243507 5.377674 42 H 11.087141 12.184155 13.834913 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966162 7.011632 8.965311 8.253361 6.074649 45 H 4.771188 5.428180 7.243887 6.627324 4.575096 46 H 5.814048 6.860939 8.424835 6.308778 3.967851 47 H 5.432719 7.011899 8.900542 7.515431 5.117068 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956713 4.509639 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911577 4.844839 48 H 3.563060 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717796595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173737239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.77D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000215 -0.000002995 -0.000001908 2 9 -0.000000563 -0.000001565 -0.000000860 3 9 0.000002019 0.000002653 0.000001360 4 8 0.000000609 0.000000698 0.000000546 5 7 -0.000001946 0.000000437 0.000000960 6 7 -0.000002506 0.000001583 0.000001377 7 7 -0.000002753 0.000002247 0.000002141 8 7 0.000000551 -0.000000886 -0.000000664 9 7 0.000000173 0.000001941 0.000001274 10 6 -0.000002657 0.000002287 0.000001660 11 6 -0.000002289 0.000001144 0.000001008 12 6 -0.000001397 -0.000000210 0.000000094 13 6 0.000000050 -0.000000247 -0.000000078 14 6 0.000000778 -0.000001280 -0.000000996 15 6 0.000002291 -0.000001253 -0.000001252 16 6 0.000000390 -0.000001530 -0.000001054 17 6 -0.000000311 -0.000002593 -0.000001479 18 6 -0.000000047 -0.000001369 -0.000000970 19 6 -0.000000025 0.000001424 0.000000772 20 6 0.000000026 -0.000000691 -0.000000503 21 6 -0.000000667 -0.000001119 -0.000000421 22 6 -0.000000797 -0.000000339 -0.000000110 23 6 0.000000213 0.000000641 0.000000375 24 6 0.000000825 0.000001081 0.000000590 25 6 0.000000794 0.000000421 0.000000117 26 6 0.000000511 0.000000174 -0.000000027 27 6 0.000001077 0.000001282 0.000000654 28 6 0.000001674 0.000001566 0.000000578 29 6 0.000001059 0.000000870 0.000000417 30 6 0.000000378 -0.000000185 -0.000000201 31 6 0.000000303 -0.000000576 -0.000000437 32 1 -0.000003033 0.000003026 0.000002512 33 1 -0.000002330 0.000000694 0.000000817 34 1 0.000000484 0.000000570 0.000000052 35 1 0.000000383 -0.000001984 -0.000001316 36 1 -0.000000756 -0.000003139 -0.000001902 37 1 -0.000001300 -0.000001915 -0.000000972 38 1 -0.000001244 -0.000000703 -0.000000222 39 1 0.000001371 0.000001936 0.000000961 40 1 0.000001339 0.000000693 0.000000222 41 1 0.000001466 0.000001850 0.000000908 42 1 0.000001383 0.000001159 0.000000461 43 1 0.000000179 -0.000000804 -0.000000546 44 1 -0.000001812 -0.000001028 -0.000000258 45 1 -0.000001705 -0.000000697 -0.000000141 46 1 0.000002701 -0.000000421 -0.000000759 47 1 0.000002737 -0.000001894 -0.000001711 48 1 0.000002592 -0.000000954 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000046 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -2.32D-11 DEPred=-1.62D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.99622415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.988377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796683 2.824240 3 9 0 2.463396 9.476725 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083142 11.159723 5.095715 6 7 0 2.108398 10.875176 5.925217 7 7 0 2.701531 12.489221 4.454501 8 7 0 -0.529408 7.361513 6.476528 9 7 0 3.815046 4.264653 11.912758 10 6 0 3.051157 11.699286 5.502534 11 6 0 1.454764 12.114420 4.224616 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376578 7.099663 3.447252 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201431 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736828 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089850 6.417445 10.052384 22 6 0 0.857292 5.853076 10.892010 23 6 0 2.034609 5.316328 10.349437 24 6 0 2.251968 5.351360 8.964669 25 6 0 1.295251 5.915035 8.134225 26 6 0 0.062670 9.644585 2.768709 27 6 0 1.203444 9.323684 2.033165 28 6 0 1.350280 9.800750 0.738565 29 6 0 0.393805 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735295 5.973500 33 1 0 0.793898 12.501141 3.462030 34 1 0 0.850296 7.942220 5.352174 35 1 0 -2.242561 8.956609 4.125286 36 1 0 -2.739560 7.104301 8.979496 37 1 0 -0.985714 6.851965 10.484577 38 1 0 0.697498 5.832639 11.965093 39 1 0 3.163995 4.935052 8.549194 40 1 0 1.454702 5.937314 7.061546 41 1 0 1.972474 8.706361 2.480772 42 1 0 0.542965 10.955975 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974818 11.057159 4.873906 45 1 0 -0.276673 10.078846 6.177616 46 1 0 -0.498257 6.482903 3.650939 47 1 0 -2.273624 6.494580 3.601255 48 1 0 -1.346446 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858399 5.491498 2.827683 0.000000 6 N 5.917563 5.159566 6.045905 3.047687 1.349144 7 N 7.604055 5.269164 5.338195 4.416127 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351248 9 N 9.344871 12.619550 13.023939 8.918963 10.073597 10 C 7.198115 5.800827 5.913700 3.990299 2.080796 11 C 6.559110 3.966585 5.036753 3.752900 1.344753 12 C 4.052499 3.005825 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648897 2.946743 5.025110 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076839 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667661 10.763183 5.996320 6.959431 22 C 6.075093 9.888164 11.540063 6.874740 7.861841 23 C 6.759628 10.151787 11.112559 6.676679 7.915312 24 C 6.290320 9.249854 9.821585 5.529565 7.076161 25 C 4.973021 7.936080 8.907321 4.400378 6.065005 26 C 5.254783 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647218 3.572775 28 C 7.602477 4.082177 1.346350 4.033659 4.571972 29 C 7.848388 3.620348 2.355913 4.946493 5.046131 30 C 6.926492 2.346925 3.614112 4.796913 4.628850 31 C 5.593852 1.355670 4.073099 3.684500 3.622594 32 H 7.992775 6.875036 6.525178 4.707905 3.122795 33 H 6.729563 3.346562 4.852735 4.245485 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236095 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792883 37 H 4.426912 8.677564 11.295257 6.500024 7.202554 38 H 6.776694 10.749524 12.580624 7.893536 8.701431 39 H 7.115675 9.692853 9.658473 5.725138 7.416400 40 H 4.911198 7.321482 7.915220 3.567390 5.592504 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008819 43 H 7.368382 2.559783 4.514116 5.766954 5.365676 44 H 4.108973 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844570 6.735674 2.717858 2.046436 46 H 4.221852 4.646649 5.538266 2.603948 5.144011 47 H 3.518540 4.379377 6.626886 3.933199 5.938421 48 H 4.646039 3.475290 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428068 6.389127 0.000000 9 N 9.080876 11.158361 7.616916 0.000000 10 C 1.321595 1.358164 5.708361 9.846231 0.000000 11 C 2.203407 1.322025 5.621225 11.238207 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268522 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967623 17 C 5.995468 8.000921 2.305009 7.760191 7.315938 18 C 5.206123 7.320020 1.376169 6.856137 6.510263 19 C 8.151362 10.288402 6.471241 1.163345 9.003644 20 C 5.573472 7.803258 2.454857 5.389480 6.795780 21 C 6.460430 8.717486 3.724409 4.831533 7.646234 22 C 7.173269 9.427680 4.867730 3.509034 8.248495 23 C 7.104925 9.308354 5.075075 2.592286 8.078861 24 C 6.306459 8.455341 4.238822 3.509326 7.274700 25 C 5.490348 7.664066 2.858257 4.832229 6.592918 26 C 3.957638 4.230536 4.394417 11.253338 4.541657 27 C 4.286506 4.257670 5.157166 11.402658 4.592826 28 C 5.350747 4.781416 6.512091 12.711650 5.403039 29 C 6.051401 5.254593 7.186047 13.809899 6.095256 30 C 5.823482 5.228213 6.663107 13.695453 6.055990 31 C 4.846494 4.735950 5.331369 12.482962 5.329604 32 H 2.100616 2.150656 6.333933 9.546153 1.081663 33 H 3.230938 2.150396 6.103615 12.181210 3.146720 34 H 3.242442 4.990802 1.872158 8.084275 4.356827 35 H 5.084436 6.085373 3.317765 10.924915 6.119031 36 H 6.859360 8.892605 3.348997 7.722078 8.169184 37 H 6.822574 9.040810 4.065995 5.637479 8.038259 38 H 7.993617 10.234023 5.828130 3.490046 9.040018 39 H 6.579104 8.604990 4.881073 3.490969 7.419551 40 H 5.108917 7.160918 2.511429 5.648299 6.178956 41 H 4.072644 4.328644 4.902458 10.587077 4.387733 42 H 6.988585 5.960183 8.262368 14.807793 6.902755 43 H 6.628584 5.918267 7.425753 14.614156 6.840128 44 H 3.262605 3.967649 4.052726 10.891573 4.125043 45 H 2.527134 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852752 2.959202 9.580337 6.575515 47 H 6.617592 7.836831 3.472904 10.541611 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732619 4.781334 3.914692 4.691861 18 C 6.619167 4.331639 4.226599 3.661970 4.345315 19 C 10.280021 8.883220 8.850713 8.889018 9.228094 20 C 7.320522 5.299247 5.225587 4.916119 5.463736 21 C 8.294831 6.323227 6.462143 6.129667 6.763791 22 C 9.165999 7.399235 7.522839 7.323899 7.872013 23 C 9.168626 7.597674 7.555122 7.514637 7.902952 24 C 8.297145 6.772466 6.532917 6.569593 6.831165 25 C 7.330952 5.582336 5.284274 5.209799 5.523562 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138225 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552472 33 H 1.080664 2.847656 3.526293 4.801458 5.821267 34 H 4.363945 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685928 5.840159 4.953271 5.697673 37 H 8.534429 6.468481 6.753690 6.299223 7.052523 38 H 9.997460 8.253913 8.482764 8.257869 8.857808 39 H 8.553757 7.242091 6.880415 7.045113 7.164646 40 H 6.797411 5.117043 4.578732 4.582205 4.736066 41 H 3.863144 3.802523 2.722930 3.875166 3.838191 42 H 5.318333 6.093920 5.431328 6.189490 6.109569 43 H 4.864529 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811296 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988103 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809455 9.495018 30 C 5.864771 8.201852 7.933825 12.641746 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758211 7.926016 7.030310 8.799316 7.104438 33 H 5.676931 7.564191 7.156227 11.192510 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077649 4.648254 2.673096 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359463 5.080250 4.953295 9.799772 6.063465 45 H 2.558973 3.872418 3.486080 8.044668 4.415516 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968037 8.999722 8.949291 7.849506 6.649629 27 C 8.627091 9.520718 9.268771 8.057575 6.989295 28 C 10.013389 10.905027 10.627663 9.395686 8.354496 29 C 10.780256 11.773029 11.622379 10.444191 9.319612 30 C 10.267463 11.363591 11.376931 10.291421 9.073729 31 C 8.911884 10.034656 10.110802 9.076647 7.824021 32 H 7.864003 8.295890 8.019388 7.269296 6.781706 33 H 9.012498 9.970225 10.029820 9.139167 8.090584 34 H 5.029989 5.920672 5.768063 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568085 7.305825 6.341267 42 H 11.858826 12.839141 12.658992 11.460995 10.359968 43 H 11.003271 12.152278 12.248430 11.207977 9.956718 44 H 7.009047 8.164354 8.485001 7.726748 6.498025 45 H 5.334284 6.431837 6.740008 6.042419 4.861748 46 H 6.414794 7.393734 7.255769 6.089323 4.861995 47 H 6.811159 7.960482 8.092411 7.110144 5.798324 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507793 5.412855 6.188463 6.973887 7.048307 33 H 3.029076 3.507936 3.875428 3.858525 3.417128 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272392 9.073487 10.446864 11.099645 10.461895 38 H 9.975341 10.539761 11.925056 12.764333 12.310599 39 H 8.075390 8.097066 9.379260 10.520253 10.510309 40 H 5.840382 6.067556 7.410609 8.422289 8.265235 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683977 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491307 5.257801 47 H 4.009231 4.748972 5.679651 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364419 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984715 4.935543 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829290 8.731043 8.488442 5.171716 5.219331 37 H 9.082435 8.324443 9.186750 5.558881 6.815408 38 H 10.966877 9.044763 10.806493 6.942937 8.936762 39 H 9.374386 7.322398 9.420313 4.961572 8.060690 40 H 7.073828 6.434512 7.515118 2.703129 5.604240 41 H 3.371245 5.057997 4.092953 3.176184 4.531398 42 H 3.392061 7.731095 4.620588 6.934213 6.071461 43 H 2.137768 7.852804 3.940821 6.552823 4.572770 44 H 2.797187 5.163289 2.684555 3.641789 2.565134 45 H 4.096346 4.613386 3.793157 2.552761 3.055518 46 H 4.260151 7.309917 6.158291 2.615798 3.063792 47 H 4.433394 8.529697 6.745951 3.862675 2.517371 48 H 3.079701 7.765100 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185553 8.732157 9.991806 7.243496 5.377657 42 H 11.087140 12.184169 13.834926 11.494829 9.443022 43 H 9.714823 11.114495 13.068577 11.478644 9.188312 44 H 5.966178 7.011662 8.965332 8.253345 6.074631 45 H 4.771192 5.428206 7.243906 6.627307 4.575071 46 H 5.814043 6.860935 8.424834 6.308790 3.967865 47 H 5.432710 7.011887 8.900535 7.515446 5.117086 48 H 6.732088 8.111672 9.907496 8.018162 5.634699 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523857 6.455233 6.092838 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844833 48 H 3.563053 5.188491 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716772985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172714002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000016 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000216 -0.000003030 -0.000001872 2 9 -0.000000459 -0.000001599 -0.000000968 3 9 0.000002188 0.000002633 0.000001254 4 8 0.000000636 0.000000802 0.000000221 5 7 -0.000002055 0.000000937 0.000000683 6 7 -0.000002058 0.000001274 0.000001305 7 7 -0.000002928 0.000002088 0.000001706 8 7 0.000000354 -0.000000904 -0.000000620 9 7 0.000000085 0.000001965 0.000001188 10 6 -0.000002750 0.000002313 0.000002177 11 6 -0.000002465 0.000001152 0.000001239 12 6 -0.000001452 -0.000000468 -0.000000015 13 6 0.000000190 -0.000000107 -0.000000169 14 6 0.000000751 -0.000001304 -0.000000938 15 6 0.000002299 -0.000001059 -0.000001067 16 6 0.000000336 -0.000001691 -0.000001139 17 6 -0.000000392 -0.000002523 -0.000001632 18 6 0.000000071 -0.000001413 -0.000000819 19 6 0.000000213 0.000001347 0.000000953 20 6 0.000000025 -0.000000676 -0.000000406 21 6 -0.000000714 -0.000001033 -0.000000663 22 6 -0.000000594 -0.000000427 -0.000000143 23 6 -0.000000036 0.000000726 0.000000453 24 6 0.000000767 0.000001088 0.000000499 25 6 0.000000731 0.000000392 0.000000121 26 6 0.000000507 0.000000195 0.000000066 27 6 0.000001245 0.000001256 0.000000553 28 6 0.000001316 0.000001611 0.000000870 29 6 0.000001176 0.000000875 0.000000307 30 6 0.000000511 -0.000000225 -0.000000226 31 6 0.000000058 -0.000000499 -0.000000313 32 1 -0.000002963 0.000003062 0.000002489 33 1 -0.000002250 0.000000692 0.000000922 34 1 0.000000597 0.000000369 0.000000294 35 1 0.000000335 -0.000001976 -0.000001333 36 1 -0.000000662 -0.000003159 -0.000001863 37 1 -0.000001299 -0.000001878 -0.000000970 38 1 -0.000001227 -0.000000690 -0.000000216 39 1 0.000001375 0.000001906 0.000000985 40 1 0.000001319 0.000000704 0.000000197 41 1 0.000001448 0.000001849 0.000000919 42 1 0.000001358 0.000001156 0.000000509 43 1 0.000000141 -0.000000803 -0.000000540 44 1 -0.000001839 -0.000001017 -0.000000360 45 1 -0.000001707 -0.000000580 -0.000000048 46 1 0.000002715 -0.000000430 -0.000000770 47 1 0.000002718 -0.000001948 -0.000001734 48 1 0.000002600 -0.000000952 -0.000001088 ------------------------------------------------------------------- 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 0.000000171 RMS 0.000000039 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -3.18D-12 DEPred=-9.99D-12 R= 3.19D-01 Trust test= 3.19D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.41572921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28342 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55480 D15 2.58891 0.00000 0.00000 0.00002 0.00002 2.58893 D16 0.54000 0.00000 0.00000 0.00002 0.00002 0.54002 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.899431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463414 9.476739 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108408 10.875179 5.925188 7 7 0 2.701501 12.489249 4.454483 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815039 4.264637 11.912756 10 6 0 3.051153 11.699304 5.502500 11 6 0 1.454733 12.114441 4.224616 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296650 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351328 8.964667 25 6 0 1.295236 5.915007 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735314 5.973448 33 1 0 0.793850 12.501168 3.462048 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739557 7.104309 8.979502 37 1 0 -0.985694 6.852002 10.484582 38 1 0 0.697515 5.832671 11.965098 39 1 0 3.163969 4.935001 8.549190 40 1 0 1.454679 5.937271 7.061542 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542981 10.955984 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491483 2.827692 0.000000 6 N 5.917574 5.159557 6.045861 3.047681 1.349144 7 N 7.604051 5.269143 5.338174 4.416146 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351260 9 N 9.344871 12.619551 13.023934 8.918962 10.073616 10 C 7.198123 5.800811 5.913655 3.990304 2.080796 11 C 6.559099 3.966567 5.036755 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878525 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922510 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184145 11.505255 12.134858 7.886120 9.076858 20 C 3.979980 7.583739 9.424505 4.683723 5.987630 21 C 4.700483 8.667654 10.763174 5.996312 6.959427 22 C 6.075093 9.888158 11.540053 6.874733 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915329 24 C 6.290319 9.249860 9.821589 5.529572 7.076193 25 C 4.973019 7.936086 8.907328 4.400387 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033658 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622583 32 H 7.992789 6.875019 6.525117 4.707906 3.122795 33 H 6.729543 3.346542 4.852768 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001775 6.792883 37 H 4.426913 8.677551 11.295242 6.500010 7.202536 38 H 6.776695 10.749515 12.580609 7.893525 8.701423 39 H 7.115673 9.692863 9.658484 5.725151 7.416445 40 H 4.911195 7.321493 7.915235 3.567410 5.592551 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887210 4.508559 2.599714 5.991348 6.008801 43 H 7.368380 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313025 6.127860 3.364893 2.072417 45 H 3.472619 3.844577 6.735667 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518549 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080905 11.158407 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846277 0.000000 11 C 2.203408 1.322025 5.621239 11.238237 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995486 8.000927 2.305009 7.760191 7.315955 18 C 5.206144 7.320038 1.376169 6.856137 6.510288 19 C 8.151391 10.288446 6.471240 1.163345 9.003689 20 C 5.573498 7.803285 2.454857 5.389480 6.795813 21 C 6.460442 8.717495 3.724406 4.831534 7.646251 22 C 7.173284 9.427697 4.867729 3.509034 8.248518 23 C 7.104954 9.308394 5.075074 2.592286 8.078904 24 C 6.306503 8.455399 4.238822 3.509326 7.274759 25 C 5.490391 7.664120 2.858258 4.832229 6.592974 26 C 3.957616 4.230526 4.394417 11.253336 4.541637 27 C 4.286472 4.257659 5.157168 11.402654 4.592795 28 C 5.350708 4.781393 6.512092 12.711645 5.402997 29 C 6.051365 5.254561 7.186048 13.809896 6.095213 30 C 5.823455 5.228181 6.663108 13.695451 6.055955 31 C 4.846474 4.735927 5.331370 12.482960 5.329579 32 H 2.100616 2.150656 6.333960 9.546212 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859378 8.892609 3.348997 7.722076 8.169201 37 H 6.822573 9.040800 4.065991 5.637480 8.038259 38 H 7.993624 10.234028 5.828127 3.490047 9.040031 39 H 6.579158 8.605066 4.881075 3.490968 7.419625 40 H 5.108973 7.160988 2.511432 5.648299 6.179027 41 H 4.072610 4.328644 4.902460 10.587072 4.387707 42 H 6.988546 5.960147 8.262370 14.807789 6.902708 43 H 6.628558 5.918231 7.425753 14.614154 6.840093 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029051 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691865 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280049 8.883221 8.850712 8.889016 9.228089 20 C 7.320537 5.299246 5.225586 4.916118 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597675 7.555120 7.514636 7.902948 24 C 8.297189 6.772478 6.532923 6.569593 6.831158 25 C 7.330993 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185275 4.691547 3.804255 4.784205 4.697730 29 C 4.494301 5.048774 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821276 34 H 4.363968 2.663329 1.921356 2.472349 3.049194 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534408 6.468457 6.753675 6.299218 7.052526 38 H 9.997453 8.253896 8.482753 8.257866 8.857809 39 H 8.553817 7.242111 6.880426 7.045115 7.164637 40 H 6.797469 5.117068 4.578747 4.582207 4.736055 41 H 3.863158 3.802518 2.722929 3.875169 3.838197 42 H 5.318319 6.093917 5.431328 6.189493 6.109575 43 H 4.864506 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716804 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717169 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758226 7.926041 7.030341 8.799373 7.104479 33 H 5.676929 7.564178 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889233 7.110348 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639022 13.542158 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558978 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989302 28 C 10.013380 10.905018 10.627660 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864030 8.295925 8.019443 7.269367 6.781770 33 H 9.012489 9.970223 10.029840 9.139206 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305830 6.341274 42 H 11.858817 12.839132 12.658989 11.461000 10.359974 43 H 11.003263 12.152270 12.248429 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740006 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861987 47 H 6.811165 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412815 6.188410 6.973834 7.048266 33 H 3.029093 3.507967 3.875454 3.858537 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310587 39 H 8.075401 8.097078 9.379271 10.520264 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491313 5.257803 47 H 4.009232 4.748977 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984729 4.935568 0.000000 35 H 2.822147 7.099982 4.714191 3.478507 0.000000 36 H 7.829288 8.731069 8.488425 5.171716 5.219332 37 H 9.082421 8.324454 9.186721 5.558869 6.815403 38 H 10.966866 9.044788 10.806479 6.942928 8.936758 39 H 9.374396 7.322484 9.420369 4.961582 8.060692 40 H 7.073841 6.434588 7.515171 2.703147 5.604243 41 H 3.371245 5.057960 4.092991 3.176182 4.531401 42 H 3.392061 7.731036 4.620598 6.934213 6.071464 43 H 2.137768 7.852764 3.940807 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552762 3.055525 46 H 4.260151 7.309916 6.158309 2.615795 3.063792 47 H 4.433395 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765086 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243508 5.377674 42 H 11.087141 12.184155 13.834913 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478654 9.188323 44 H 5.966161 7.011632 8.965311 8.253361 6.074648 45 H 4.771187 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424835 6.308778 3.967851 47 H 5.432718 7.011898 8.900542 7.515431 5.117068 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455239 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717587132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173527805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000015 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000244 -0.000002993 -0.000001912 2 9 -0.000000534 -0.000001569 -0.000000875 3 9 0.000002048 0.000002645 0.000001339 4 8 0.000000620 0.000000706 0.000000517 5 7 -0.000001959 0.000000527 0.000000876 6 7 -0.000002430 0.000001589 0.000001360 7 7 -0.000002801 0.000002282 0.000001957 8 7 0.000000477 -0.000000878 -0.000000627 9 7 0.000000117 0.000001970 0.000001223 10 6 -0.000002699 0.000002194 0.000001850 11 6 -0.000002304 0.000001108 0.000001102 12 6 -0.000001395 -0.000000255 0.000000075 13 6 0.000000053 -0.000000217 -0.000000101 14 6 0.000000772 -0.000001263 -0.000000991 15 6 0.000002293 -0.000001223 -0.000001227 16 6 0.000000429 -0.000001577 -0.000001058 17 6 -0.000000294 -0.000002599 -0.000001483 18 6 0.000000007 -0.000001379 -0.000000979 19 6 0.000000226 0.000001285 0.000000989 20 6 0.000000015 -0.000000687 -0.000000493 21 6 -0.000000677 -0.000001104 -0.000000510 22 6 -0.000000896 -0.000000296 -0.000000066 23 6 0.000000098 0.000000700 0.000000317 24 6 0.000000829 0.000001097 0.000000428 25 6 0.000000734 0.000000446 0.000000128 26 6 0.000000507 0.000000175 -0.000000013 27 6 0.000001096 0.000001277 0.000000645 28 6 0.000001617 0.000001572 0.000000623 29 6 0.000001080 0.000000870 0.000000389 30 6 0.000000389 -0.000000187 -0.000000199 31 6 0.000000262 -0.000000567 -0.000000407 32 1 -0.000003011 0.000003049 0.000002502 33 1 -0.000002299 0.000000690 0.000000834 34 1 0.000000508 0.000000541 0.000000084 35 1 0.000000376 -0.000001984 -0.000001319 36 1 -0.000000749 -0.000003141 -0.000001899 37 1 -0.000001294 -0.000001925 -0.000000966 38 1 -0.000001231 -0.000000720 -0.000000200 39 1 0.000001402 0.000001929 0.000000978 40 1 0.000001349 0.000000699 0.000000232 41 1 0.000001464 0.000001850 0.000000906 42 1 0.000001379 0.000001157 0.000000468 43 1 0.000000174 -0.000000803 -0.000000546 44 1 -0.000001826 -0.000001022 -0.000000272 45 1 -0.000001707 -0.000000683 -0.000000134 46 1 0.000002702 -0.000000423 -0.000000761 47 1 0.000002732 -0.000001904 -0.000001713 48 1 0.000002593 -0.000000955 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000043 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 2.05D-11 DEPred=-8.90D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.44578134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 -0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.365175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984126 6.706137 2 9 0 -2.014575 10.796685 2.824241 3 9 0 2.463391 9.476721 0.053988 4 8 0 1.049182 8.394205 4.507035 5 7 0 1.083144 11.159722 5.095715 6 7 0 2.108396 10.875176 5.925222 7 7 0 2.701537 12.489216 4.454503 8 7 0 -0.529407 7.361515 6.476528 9 7 0 3.815047 4.264656 11.912759 10 6 0 3.051158 11.699283 5.502539 11 6 0 1.454770 12.114415 4.224615 12 6 0 -0.144500 10.404042 5.144506 13 6 0 -0.084156 9.167640 4.204675 14 6 0 -1.387674 8.321927 4.372471 15 6 0 -1.376579 7.099665 3.447252 16 6 0 -1.519660 7.874148 5.799958 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736830 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089853 6.417440 10.052383 22 6 0 0.857289 5.853071 10.892009 23 6 0 2.034610 5.316329 10.349438 24 6 0 2.251972 5.351368 8.964670 25 6 0 1.295255 5.915043 8.134226 26 6 0 0.062669 9.644585 2.768708 27 6 0 1.203442 9.323683 2.033163 28 6 0 1.350277 9.800748 0.738562 29 6 0 0.393802 10.599930 0.128331 30 6 0 -0.749702 10.926431 0.851598 31 6 0 -0.894282 10.448272 2.144982 32 1 0 4.024240 11.735292 5.973509 33 1 0 0.793908 12.501136 3.462026 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956611 4.125287 36 1 0 -2.739561 7.104297 8.979495 37 1 0 -0.985720 6.851953 10.484576 38 1 0 0.697492 5.832628 11.965092 39 1 0 3.164002 4.935066 8.549196 40 1 0 1.454709 5.937327 7.061547 41 1 0 1.972472 8.706359 2.480770 42 1 0 0.542961 10.955972 -0.885307 43 1 0 -1.530240 11.547967 0.425598 44 1 0 -0.974816 11.057161 4.873905 45 1 0 -0.276673 10.078848 6.177615 46 1 0 -0.498258 6.482904 3.650939 47 1 0 -2.273626 6.494582 3.601256 48 1 0 -1.346448 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414151 3.858400 5.491501 2.827681 0.000000 6 N 5.917562 5.159567 6.045915 3.047689 1.349144 7 N 7.604057 5.269167 5.338199 4.416124 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351246 9 N 9.344872 12.619551 13.023941 8.918965 10.073595 10 C 7.198115 5.800829 5.913710 3.990298 2.080796 11 C 6.559113 3.966587 5.036753 3.752896 1.344753 12 C 4.052502 3.005824 5.794341 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900300 2.441639 3.831593 15 C 3.744789 3.803044 5.648894 2.946743 5.025110 16 C 1.735309 4.200127 7.172804 2.922510 4.250358 17 C 1.714952 6.302190 9.520447 4.940418 5.874494 18 C 2.541750 6.310325 8.754660 4.026181 5.293006 19 C 8.184145 11.505256 12.134864 7.886122 9.076837 20 C 3.979980 7.583740 9.424506 4.683724 5.987616 21 C 4.700482 8.667664 10.763185 5.996323 6.959434 22 C 6.075092 9.888166 11.540065 6.874743 7.861844 23 C 6.759628 10.151787 11.112560 6.676680 7.915309 24 C 6.290320 9.249853 9.821583 5.529563 7.076154 25 C 4.973021 7.936079 8.907319 4.400376 6.064998 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572777 28 C 7.602477 4.082177 1.346350 4.033659 4.571975 29 C 7.848388 3.620348 2.355913 4.946493 5.046134 30 C 6.926493 2.346925 3.614112 4.796913 4.628853 31 C 5.593852 1.355670 4.073099 3.684500 3.622596 32 H 7.992774 6.875038 6.525191 4.707906 3.122795 33 H 6.729568 3.346564 4.852729 4.245479 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236093 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214325 10.600178 6.001778 6.792885 37 H 4.426912 8.677568 11.295262 6.500028 7.202561 38 H 6.776694 10.749527 12.580628 7.893540 8.701436 39 H 7.115675 9.692850 9.658470 5.725135 7.416390 40 H 4.911199 7.321479 7.915215 3.567385 5.592492 41 H 6.561699 4.514862 2.593015 2.248478 3.694298 42 H 8.887208 4.508560 2.599714 5.991350 6.008822 43 H 7.368383 2.559783 4.514116 5.766954 5.365678 44 H 4.108978 2.313021 6.127859 3.364892 2.072419 45 H 3.472621 3.844569 6.735675 2.717858 2.046436 46 H 4.221850 4.646650 5.538263 2.603948 5.144010 47 H 3.518537 4.379378 6.626884 3.933199 5.938421 48 H 4.646037 3.475291 4.927536 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428065 6.389124 0.000000 9 N 9.080872 11.158355 7.616917 0.000000 10 C 1.321595 1.358164 5.708357 9.846224 0.000000 11 C 2.203407 1.322025 5.621222 11.238202 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268524 4.342276 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019267 5.690943 15 C 5.704373 6.833216 3.156388 10.327394 6.707128 16 C 4.710059 6.397469 1.304278 8.879970 5.967621 17 C 5.995467 8.000922 2.305009 7.760192 7.315937 18 C 5.206121 7.320018 1.376169 6.856138 6.510260 19 C 8.151358 10.288396 6.471242 1.163345 9.003638 20 C 5.573469 7.803254 2.454857 5.389481 6.795776 21 C 6.460432 8.717487 3.724409 4.831534 7.646235 22 C 7.173269 9.427681 4.867731 3.509034 8.248494 23 C 7.104921 9.308348 5.075076 2.592286 8.078855 24 C 6.306451 8.455329 4.238822 3.509326 7.274688 25 C 5.490339 7.664055 2.858257 4.832229 6.592906 26 C 3.957642 4.230538 4.394417 11.253340 4.541661 27 C 4.286513 4.257672 5.157166 11.402659 4.592832 28 C 5.350755 4.781420 6.512091 12.711651 5.403047 29 C 6.051408 5.254599 7.186046 13.809901 6.095264 30 C 5.823488 5.228218 6.663107 13.695454 6.055996 31 C 4.846498 4.735953 5.331369 12.482963 5.329608 32 H 2.100616 2.150657 6.333929 9.546144 1.081664 33 H 3.230938 2.150396 6.103613 12.181206 3.146720 34 H 3.242441 4.990798 1.872158 8.084276 4.356824 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859359 8.892606 3.348997 7.722078 8.169183 37 H 6.822579 9.040817 4.065995 5.637479 8.038264 38 H 7.993620 10.234026 5.828130 3.490046 9.040021 39 H 6.579092 8.604973 4.881073 3.490969 7.419534 40 H 5.108904 7.160901 2.511428 5.648299 6.178940 41 H 4.072652 4.328644 4.902458 10.587078 4.387739 42 H 6.988592 5.960189 8.262368 14.807794 6.902764 43 H 6.628588 5.918273 7.425753 14.614157 6.840134 44 H 3.262604 3.967650 4.052727 10.891574 4.125042 45 H 2.527132 4.201039 2.745382 9.134488 3.762447 46 H 5.590981 6.852750 2.959204 9.580339 6.575515 47 H 6.617593 7.836830 3.472904 10.541612 7.684863 48 H 6.029065 6.810070 4.157571 11.271066 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732621 4.781335 3.914692 4.691860 18 C 6.619166 4.331640 4.226599 3.661971 4.345315 19 C 10.280017 8.883220 8.850714 8.889019 9.228095 20 C 7.320520 5.299248 5.225588 4.916120 5.463737 21 C 8.294834 6.323231 6.462146 6.129667 6.763790 22 C 9.166001 7.399238 7.522841 7.323899 7.872013 23 C 9.168623 7.597674 7.555122 7.514638 7.902953 24 C 8.297136 6.772463 6.532915 6.569593 6.831166 25 C 7.330943 5.582333 5.284272 5.209799 5.523563 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558732 2.529371 3.631770 3.688145 28 C 4.185277 4.691552 3.804255 4.784201 4.697722 29 C 4.494315 5.048777 4.347008 5.135725 5.138224 30 C 4.200982 4.366717 3.844401 4.425719 4.666319 31 C 3.552317 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157570 6.595695 7.552474 33 H 1.080664 2.847656 3.526289 4.801457 5.821264 34 H 4.363941 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685930 5.840160 4.953271 5.697671 37 H 8.534437 6.468488 6.753694 6.299224 7.052522 38 H 9.997465 8.253919 8.482768 8.257871 8.857808 39 H 8.553744 7.242085 6.880412 7.045113 7.164649 40 H 6.797397 5.117036 4.578728 4.582204 4.736069 41 H 3.863141 3.802524 2.722930 3.875165 3.838189 42 H 5.318336 6.093921 5.431328 6.189489 6.109567 43 H 4.864533 5.049448 4.694522 5.099555 5.379721 44 H 2.728050 1.090511 2.193499 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753114 4.188103 46 H 5.988100 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574571 11.406492 7.713098 32 H 6.758209 7.926013 7.030306 8.799307 7.104432 33 H 5.676931 7.564194 7.156227 11.192506 8.008396 34 H 2.412849 4.131836 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409006 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766928 4.026869 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510054 8.765635 8.639023 13.542160 9.826067 44 H 3.359465 5.080253 4.953298 9.799773 6.063467 45 H 2.558973 3.872420 3.486081 8.044669 4.415517 46 H 2.756285 4.797809 4.168873 8.518049 5.050300 47 H 2.702954 4.532689 4.421025 9.433054 5.596885 48 H 3.435156 5.726853 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949291 7.849504 6.649627 27 C 8.627094 9.520721 9.268772 8.057573 6.989293 28 C 10.013391 10.905030 10.627664 9.395685 8.354494 29 C 10.780258 11.773032 11.622380 10.444189 9.319611 30 C 10.267466 11.363594 11.376932 10.291419 9.073727 31 C 8.911886 10.034658 10.110803 9.076646 7.824019 32 H 7.864002 8.295888 8.019380 7.269282 6.781693 33 H 9.012503 9.970228 10.029817 9.139159 8.090576 34 H 5.029991 5.920674 5.768064 4.661261 3.470916 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940037 4.261527 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174452 8.951751 8.568086 7.305823 6.341265 42 H 11.858828 12.839143 12.658992 11.460993 10.359966 43 H 11.003273 12.152280 12.248431 11.207976 9.956716 44 H 7.009052 8.164359 8.485002 7.726746 6.498022 45 H 5.334289 6.431841 6.740008 6.042416 4.861744 46 H 6.414793 7.393734 7.255771 6.089326 4.861998 47 H 6.811157 7.960481 8.092412 7.110147 5.798326 48 H 7.818127 8.910503 8.888991 7.764527 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507799 5.412863 6.188474 6.973897 7.048315 33 H 3.029072 3.507930 3.875422 3.858522 3.417127 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272396 9.073492 10.446868 11.099650 10.461899 38 H 9.975344 10.539765 11.925060 12.764337 12.310603 39 H 8.075387 8.097063 9.379256 10.520250 10.510306 40 H 5.840377 6.067552 7.410605 8.422284 8.265231 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465142 5.683978 6.108593 5.413742 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966962 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364424 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984713 4.935538 0.000000 35 H 2.822147 7.099985 4.714203 3.478505 0.000000 36 H 7.829291 8.731040 8.488447 5.171717 5.219331 37 H 9.082439 8.324447 9.186760 5.558885 6.815409 38 H 10.966881 9.044764 10.806499 6.942941 8.936763 39 H 9.374383 7.322380 9.420300 4.961570 8.060689 40 H 7.073825 6.434494 7.515105 2.703123 5.604240 41 H 3.371245 5.058005 4.092946 3.176184 4.531397 42 H 3.392061 7.731106 4.620585 6.934213 6.071460 43 H 2.137768 7.852811 3.940823 6.552823 4.572770 44 H 2.797187 5.163289 2.684558 3.641789 2.565135 45 H 4.096345 4.613385 3.793158 2.552760 3.055516 46 H 4.260150 7.309918 6.158286 2.615799 3.063792 47 H 4.433394 8.529697 6.745949 3.862675 2.517371 48 H 3.079701 7.765103 5.621457 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732161 9.991810 7.243493 5.377652 42 H 11.087140 12.184174 13.834930 11.494826 9.443018 43 H 9.714824 11.114499 13.068581 11.478641 9.188309 44 H 5.966182 7.011671 8.965338 8.253340 6.074625 45 H 4.771195 5.428214 7.243912 6.627302 4.575064 46 H 5.814042 6.860934 8.424834 6.308793 3.967869 47 H 5.432707 7.011884 8.900532 7.515450 5.117091 48 H 6.732087 8.111672 9.907496 8.018165 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509636 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523855 6.455231 6.092838 4.758843 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844833 48 H 3.563051 5.188490 4.586297 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715895195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171836289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000020 -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 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2413 609. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000190 -0.000003051 -0.000001845 2 9 -0.000000461 -0.000001606 -0.000000969 3 9 0.000002196 0.000002634 0.000001249 4 8 0.000000639 0.000000806 0.000000184 5 7 -0.000002208 0.000000870 0.000000715 6 7 -0.000001974 0.000001262 0.000001275 7 7 -0.000002836 0.000002021 0.000001798 8 7 0.000000382 -0.000000905 -0.000000655 9 7 0.000000082 0.000001965 0.000001186 10 6 -0.000002749 0.000002415 0.000002119 11 6 -0.000002406 0.000001180 0.000001262 12 6 -0.000001466 -0.000000500 -0.000000022 13 6 0.000000241 -0.000000081 -0.000000153 14 6 0.000000740 -0.000001325 -0.000000932 15 6 0.000002303 -0.000001037 -0.000001043 16 6 0.000000298 -0.000001685 -0.000001164 17 6 -0.000000451 -0.000002501 -0.000001650 18 6 0.000000026 -0.000001407 -0.000000795 19 6 0.000000131 0.000001402 0.000000873 20 6 0.000000038 -0.000000685 -0.000000356 21 6 -0.000000723 -0.000001021 -0.000000667 22 6 -0.000000490 -0.000000480 -0.000000170 23 6 -0.000000039 0.000000721 0.000000484 24 6 0.000000772 0.000001077 0.000000583 25 6 0.000000765 0.000000367 0.000000116 26 6 0.000000493 0.000000202 0.000000079 27 6 0.000001283 0.000001252 0.000000520 28 6 0.000001293 0.000001612 0.000000899 29 6 0.000001171 0.000000878 0.000000308 30 6 0.000000541 -0.000000233 -0.000000242 31 6 0.000000030 -0.000000479 -0.000000317 32 1 -0.000003003 0.000003057 0.000002469 33 1 -0.000002296 0.000000708 0.000000882 34 1 0.000000608 0.000000343 0.000000325 35 1 0.000000325 -0.000001971 -0.000001338 36 1 -0.000000635 -0.000003162 -0.000001869 37 1 -0.000001298 -0.000001869 -0.000000974 38 1 -0.000001227 -0.000000684 -0.000000223 39 1 0.000001360 0.000001908 0.000000990 40 1 0.000001312 0.000000708 0.000000181 41 1 0.000001446 0.000001848 0.000000925 42 1 0.000001356 0.000001155 0.000000514 43 1 0.000000139 -0.000000806 -0.000000535 44 1 -0.000001845 -0.000001010 -0.000000379 45 1 -0.000001709 -0.000000562 -0.000000036 46 1 0.000002717 -0.000000432 -0.000000771 47 1 0.000002718 -0.000001952 -0.000001737 48 1 0.000002602 -0.000000950 -0.000001093 ------------------------------------------------------------------- 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 0.000000221 RMS 0.000000045 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= 4.55D-13 DEPred=-1.37D-11 R=-3.33D-02 Trust test=-3.33D-02 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.77982964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.468139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476740 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925186 7 7 0 2.701500 12.489250 4.454482 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699304 5.502498 11 6 0 1.454732 12.114442 4.224616 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736814 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089840 6.417463 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316317 10.349438 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134224 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599937 0.128341 30 6 0 -0.749690 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024245 11.735315 5.973445 33 1 0 0.793848 12.501169 3.462048 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852003 10.484582 38 1 0 0.697516 5.832671 11.965098 39 1 0 3.163969 4.935000 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480783 42 1 0 0.542982 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057147 4.873912 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491482 2.827692 0.000000 6 N 5.917575 5.159557 6.045859 3.047681 1.349144 7 N 7.604052 5.269142 5.338172 4.416146 2.190411 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619551 13.023933 8.918962 10.073617 10 C 7.198124 5.800810 5.913652 3.990305 2.080797 11 C 6.559099 3.966566 5.036754 3.752924 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310324 8.754661 4.026179 5.293015 19 C 8.184145 11.505256 12.134857 7.886119 9.076858 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763173 5.996312 6.959428 22 C 6.075093 9.888158 11.540052 6.874732 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290318 9.249860 9.821589 5.529572 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848390 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992791 6.875018 6.525113 4.707906 3.122795 33 H 6.729543 3.346541 4.852769 4.245516 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214322 10.600180 6.001775 6.792884 37 H 4.426914 8.677551 11.295242 6.500009 7.202536 38 H 6.776696 10.749515 12.580609 7.893525 8.701424 39 H 7.115673 9.692863 9.658484 5.725151 7.416446 40 H 4.911195 7.321493 7.915235 3.567410 5.592552 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472620 3.844578 6.735667 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080906 11.158409 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846279 0.000000 11 C 2.203407 1.322025 5.621239 11.238238 2.086595 12 C 2.430439 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156384 10.327387 6.707124 16 C 4.710074 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000928 2.305009 7.760191 7.315957 18 C 5.206146 7.320039 1.376169 6.856137 6.510289 19 C 8.151392 10.288447 6.471240 1.163345 9.003691 20 C 5.573499 7.803286 2.454856 5.389480 6.795814 21 C 6.460443 8.717496 3.724406 4.831534 7.646253 22 C 7.173285 9.427698 4.867728 3.509034 8.248520 23 C 7.104956 9.308395 5.075074 2.592286 8.078906 24 C 6.306504 8.455401 4.238822 3.509326 7.274761 25 C 5.490393 7.664122 2.858258 4.832229 6.592976 26 C 3.957615 4.230525 4.394417 11.253336 4.541635 27 C 4.286470 4.257658 5.157168 11.402654 4.592793 28 C 5.350705 4.781391 6.512092 12.711645 5.402994 29 C 6.051363 5.254559 7.186048 13.809896 6.095210 30 C 5.823453 5.228179 6.663108 13.695450 6.055953 31 C 4.846472 4.735926 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333961 9.546214 1.081664 33 H 3.230938 2.150395 6.103626 12.181236 3.146720 34 H 3.242448 4.990826 1.872160 8.084272 4.356844 35 H 5.084436 6.085366 3.317765 10.924914 6.119027 36 H 6.859380 8.892610 3.348997 7.722076 8.169202 37 H 6.822574 9.040800 4.065991 5.637480 8.038260 38 H 7.993625 10.234029 5.828127 3.490047 9.040033 39 H 6.579159 8.605069 4.881075 3.490968 7.419627 40 H 5.108974 7.160990 2.511432 5.648299 6.179028 41 H 4.072608 4.328643 4.902460 10.587072 4.387705 42 H 6.988544 5.960144 8.262370 14.807788 6.902705 43 H 6.628557 5.918229 7.425753 14.614154 6.840091 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134486 3.762454 46 H 5.590974 6.852762 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684863 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691865 18 C 6.619176 4.331637 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225586 4.916118 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763791 22 C 9.166004 7.399224 7.522831 7.323896 7.872012 23 C 9.168653 7.597675 7.555120 7.514636 7.902948 24 C 8.297190 6.772478 6.532922 6.569593 6.831158 25 C 7.330994 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157562 6.595697 7.552468 33 H 1.080664 2.847655 3.526307 4.801460 5.821276 34 H 4.363969 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534408 6.468456 6.753674 6.299218 7.052526 38 H 9.997454 8.253896 8.482753 8.257866 8.857809 39 H 8.553819 7.242111 6.880426 7.045115 7.164637 40 H 6.797471 5.117069 4.578747 4.582207 4.736055 41 H 3.863159 3.802518 2.722929 3.875169 3.838198 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524011 12.809452 9.495017 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758227 7.926043 7.030343 8.799376 7.104482 33 H 5.676930 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765633 8.639022 13.542157 9.826065 44 H 3.359454 5.080234 4.953285 9.799770 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268768 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773020 11.622376 10.444196 9.319618 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864033 8.295927 8.019445 7.269369 6.781773 33 H 9.012489 9.970223 10.029840 9.139208 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740006 6.042428 4.861760 46 H 6.414794 7.393733 7.255764 6.089314 4.861987 47 H 6.811165 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910501 8.888986 7.764518 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507767 5.412812 6.188407 6.973831 7.048263 33 H 3.029094 3.507968 3.875455 3.858537 3.417124 34 H 3.192600 3.612336 4.998949 5.878803 5.632112 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461881 38 H 9.975329 10.539748 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491313 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364389 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984729 4.935570 0.000000 35 H 2.822148 7.099982 4.714190 3.478508 0.000000 36 H 7.829288 8.731071 8.488424 5.171716 5.219332 37 H 9.082421 8.324456 9.186720 5.558868 6.815403 38 H 10.966866 9.044790 10.806479 6.942927 8.936758 39 H 9.374396 7.322487 9.420371 4.961582 8.060692 40 H 7.073841 6.434590 7.515173 2.703147 5.604243 41 H 3.371245 5.057957 4.092992 3.176182 4.531401 42 H 3.392061 7.731033 4.620598 6.934213 6.071464 43 H 2.137768 7.852761 3.940806 6.552824 4.572770 44 H 2.797189 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613395 3.793151 2.552762 3.055526 46 H 4.260151 7.309916 6.158309 2.615795 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079700 7.765085 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243508 5.377674 42 H 11.087141 12.184155 13.834913 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478654 9.188323 44 H 5.966162 7.011632 8.965311 8.253361 6.074649 45 H 4.771188 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424835 6.308778 3.967851 47 H 5.432718 7.011898 8.900542 7.515431 5.117068 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509639 0.000000 45 H 4.539710 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455239 6.092839 4.758836 4.400457 47 H 4.916999 6.925787 6.014494 4.911577 4.844839 48 H 3.563060 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717574365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173515009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000210 -0.000002996 -0.000001900 2 9 -0.000000560 -0.000001564 -0.000000862 3 9 0.000002023 0.000002652 0.000001359 4 8 0.000000613 0.000000696 0.000000539 5 7 -0.000001958 0.000000431 0.000000933 6 7 -0.000002492 0.000001590 0.000001399 7 7 -0.000002746 0.000002225 0.000002114 8 7 0.000000550 -0.000000884 -0.000000663 9 7 0.000000171 0.000001941 0.000001272 10 6 -0.000002663 0.000002296 0.000001663 11 6 -0.000002286 0.000001174 0.000001043 12 6 -0.000001399 -0.000000227 0.000000083 13 6 0.000000047 -0.000000249 -0.000000076 14 6 0.000000782 -0.000001277 -0.000000996 15 6 0.000002290 -0.000001246 -0.000001246 16 6 0.000000383 -0.000001537 -0.000001064 17 6 -0.000000310 -0.000002593 -0.000001484 18 6 -0.000000054 -0.000001374 -0.000000951 19 6 0.000000012 0.000001404 0.000000804 20 6 0.000000025 -0.000000690 -0.000000500 21 6 -0.000000676 -0.000001113 -0.000000435 22 6 -0.000000827 -0.000000324 -0.000000094 23 6 0.000000206 0.000000642 0.000000378 24 6 0.000000832 0.000001080 0.000000548 25 6 0.000000784 0.000000427 0.000000111 26 6 0.000000510 0.000000169 -0.000000023 27 6 0.000001089 0.000001279 0.000000644 28 6 0.000001657 0.000001571 0.000000584 29 6 0.000001065 0.000000868 0.000000416 30 6 0.000000385 -0.000000187 -0.000000204 31 6 0.000000287 -0.000000570 -0.000000439 32 1 -0.000003034 0.000003026 0.000002508 33 1 -0.000002328 0.000000696 0.000000821 34 1 0.000000487 0.000000566 0.000000056 35 1 0.000000382 -0.000001983 -0.000001317 36 1 -0.000000750 -0.000003137 -0.000001907 37 1 -0.000001295 -0.000001916 -0.000000973 38 1 -0.000001241 -0.000000704 -0.000000220 39 1 0.000001374 0.000001933 0.000000964 40 1 0.000001339 0.000000693 0.000000223 41 1 0.000001466 0.000001849 0.000000909 42 1 0.000001382 0.000001158 0.000000465 43 1 0.000000178 -0.000000804 -0.000000545 44 1 -0.000001817 -0.000001026 -0.000000260 45 1 -0.000001705 -0.000000696 -0.000000136 46 1 0.000002703 -0.000000422 -0.000000759 47 1 0.000002736 -0.000001895 -0.000001711 48 1 0.000002593 -0.000000953 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000044 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 2.64D-11 DEPred=-1.47D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.65799495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28342 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00002 -0.00002 2.58891 D16 0.54002 -0.00000 0.00000 -0.00002 -0.00002 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 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 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.821824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476726 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095714 6 7 0 2.108398 10.875177 5.925215 7 7 0 2.701529 12.489223 4.454500 8 7 0 -0.529407 7.361512 6.476528 9 7 0 3.815045 4.264651 11.912758 10 6 0 3.051157 11.699288 5.502531 11 6 0 1.454762 12.114421 4.224616 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084155 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447252 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736826 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417447 10.052384 22 6 0 0.857293 5.853077 10.892010 23 6 0 2.034609 5.316327 10.349438 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915033 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323684 2.033166 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735297 5.973497 33 1 0 0.793895 12.501143 3.462031 34 1 0 0.850296 7.942220 5.352174 35 1 0 -2.242560 8.956609 4.125286 36 1 0 -2.739560 7.104301 8.979497 37 1 0 -0.985712 6.851967 10.484578 38 1 0 0.697499 5.832640 11.965093 39 1 0 3.163993 4.935049 8.549194 40 1 0 1.454701 5.937312 7.061545 41 1 0 1.972475 8.706361 2.480773 42 1 0 0.542966 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974818 11.057158 4.873906 45 1 0 -0.276672 10.078846 6.177616 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273623 6.494580 3.601255 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858398 5.491497 2.827684 0.000000 6 N 5.917563 5.159565 6.045903 3.047687 1.349144 7 N 7.604054 5.269162 5.338194 4.416129 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344872 12.619551 13.023939 8.918964 10.073599 10 C 7.198116 5.800825 5.913698 3.990299 2.080796 11 C 6.559109 3.966583 5.036753 3.752902 1.344753 12 C 4.052499 3.005825 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714951 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293007 19 C 8.184145 11.505255 12.134863 7.886121 9.076841 20 C 3.979980 7.583739 9.424506 4.683724 5.987618 21 C 4.700482 8.667661 10.763182 5.996320 6.959431 22 C 6.075093 9.888163 11.540062 6.874740 7.861842 23 C 6.759628 10.151787 11.112559 6.676679 7.915313 24 C 6.290320 9.249855 9.821585 5.529566 7.076163 25 C 4.973020 7.936081 8.907322 4.400379 6.065007 26 C 5.254783 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602478 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628849 31 C 5.593851 1.355670 4.073099 3.684500 3.622593 32 H 7.992776 6.875034 6.525175 4.707905 3.122795 33 H 6.729562 3.346560 4.852738 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792883 37 H 4.426912 8.677563 11.295257 6.500023 7.202553 38 H 6.776694 10.749523 12.580623 7.893536 8.701431 39 H 7.115675 9.692854 9.658474 5.725139 7.416404 40 H 4.911198 7.321483 7.915221 3.567392 5.592507 41 H 6.561699 4.514862 2.593015 2.248478 3.694295 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368382 2.559783 4.514116 5.766954 5.365674 44 H 4.108972 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844571 6.735673 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603947 5.144011 47 H 3.518541 4.379377 6.626887 3.933199 5.938421 48 H 4.646039 3.475290 4.927539 3.337749 5.216158 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428070 6.389129 0.000000 9 N 9.080879 11.158366 7.616916 0.000000 10 C 1.321595 1.358164 5.708363 9.846235 0.000000 11 C 2.203407 1.322025 5.621226 11.238209 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342277 2.936266 9.932653 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710062 6.397471 1.304278 8.879969 5.967624 17 C 5.995470 8.000921 2.305009 7.760192 7.315939 18 C 5.206125 7.320022 1.376169 6.856138 6.510265 19 C 8.151365 10.288406 6.471241 1.163345 9.003648 20 C 5.573474 7.803260 2.454857 5.389481 6.795783 21 C 6.460432 8.717487 3.724408 4.831534 7.646236 22 C 7.173270 9.427682 4.867730 3.509034 8.248497 23 C 7.104928 9.308357 5.075075 2.592286 8.078865 24 C 6.306463 8.455345 4.238822 3.509326 7.274704 25 C 5.490351 7.664070 2.858257 4.832229 6.592922 26 C 3.957637 4.230535 4.394417 11.253339 4.541656 27 C 4.286504 4.257670 5.157167 11.402658 4.592824 28 C 5.350745 4.781415 6.512091 12.711650 5.403036 29 C 6.051399 5.254591 7.186047 13.809900 6.095253 30 C 5.823481 5.228211 6.663107 13.695453 6.055988 31 C 4.846492 4.735948 5.331369 12.482962 5.329602 32 H 2.100616 2.150656 6.333935 9.546158 1.081663 33 H 3.230938 2.150396 6.103616 12.181212 3.146720 34 H 3.242442 4.990804 1.872158 8.084275 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859361 8.892605 3.348997 7.722078 8.169185 37 H 6.822575 9.040810 4.065994 5.637479 8.038259 38 H 7.993619 10.234024 5.828130 3.490046 9.040020 39 H 6.579108 8.604996 4.881073 3.490969 7.419556 40 H 5.108921 7.160923 2.511429 5.648299 6.178961 41 H 4.072642 4.328644 4.902458 10.587077 4.387732 42 H 6.988582 5.960181 8.262369 14.807793 6.902752 43 H 6.628582 5.918265 7.425753 14.614156 6.840126 44 H 3.262605 3.967649 4.052726 10.891573 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852753 2.959202 9.580337 6.575515 47 H 6.617593 7.836831 3.472904 10.541611 7.684863 48 H 6.029062 6.810070 4.157570 11.271063 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691861 18 C 6.619168 4.331639 4.226599 3.661970 4.345315 19 C 10.280024 8.883220 8.850714 8.889018 9.228093 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294831 6.323226 6.462143 6.129666 6.763791 22 C 9.166000 7.399234 7.522838 7.323899 7.872013 23 C 9.168628 7.597674 7.555122 7.514637 7.902952 24 C 8.297149 6.772467 6.532918 6.569593 6.831164 25 C 7.330955 5.582337 5.284275 5.209799 5.523561 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494312 5.048776 4.347008 5.135726 5.138225 30 C 4.200978 4.366716 3.844401 4.425720 4.666320 31 C 3.552314 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526293 4.801458 5.821268 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080998 5.685927 5.840159 4.953271 5.697673 37 H 8.534428 6.468479 6.753689 6.299223 7.052523 38 H 9.997460 8.253912 8.482764 8.257869 8.857808 39 H 8.553762 7.242092 6.880416 7.045114 7.164646 40 H 6.797415 5.117045 4.578733 4.582205 4.736065 41 H 3.863145 3.802522 2.722930 3.875166 3.838191 42 H 5.318332 6.093920 5.431328 6.189490 6.109569 43 H 4.864528 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753116 4.188104 46 H 5.988104 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713098 32 H 6.758212 7.926018 7.030312 8.799321 7.104441 33 H 5.676930 7.564190 7.156227 11.192512 8.008398 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359462 5.080248 4.953295 9.799772 6.063465 45 H 2.558974 3.872418 3.486080 8.044668 4.415516 46 H 2.756285 4.797810 4.168873 8.518046 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596885 48 H 3.435156 5.726854 5.396925 10.189363 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968037 8.999721 8.949291 7.849506 6.649629 27 C 8.627091 9.520718 9.268772 8.057576 6.989296 28 C 10.013388 10.905027 10.627663 9.395687 8.354497 29 C 10.780255 11.773029 11.622379 10.444192 9.319613 30 C 10.267463 11.363591 11.376932 10.291421 9.073729 31 C 8.911883 10.034656 10.110802 9.076647 7.824022 32 H 7.864005 8.295893 8.019393 7.269302 6.781711 33 H 9.012498 9.970225 10.029822 9.139170 8.090587 34 H 5.029989 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951748 8.568085 7.305825 6.341267 42 H 11.858825 12.839140 12.658992 11.460995 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956718 44 H 7.009046 8.164354 8.485001 7.726749 6.498025 45 H 5.334283 6.431836 6.740008 6.042419 4.861748 46 H 6.414794 7.393734 7.255769 6.089322 4.861994 47 H 6.811159 7.960482 8.092411 7.110144 5.798323 48 H 7.818127 8.910503 8.888990 7.764524 6.488356 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188460 6.973883 7.048304 33 H 3.029077 3.507938 3.875429 3.858526 3.417127 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272391 9.073487 10.446863 11.099645 10.461894 38 H 9.975340 10.539761 11.925056 12.764333 12.310598 39 H 8.075391 8.097067 9.379261 10.520254 10.510310 40 H 5.840383 6.067558 7.410610 8.422290 8.265236 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413743 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748972 5.679651 6.002523 5.433622 48 H 2.665099 3.207609 3.966965 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966284 4.162825 0.000000 34 H 4.428309 4.984716 4.935545 0.000000 35 H 2.822147 7.099984 4.714201 3.478506 0.000000 36 H 7.829290 8.731045 8.488441 5.171716 5.219331 37 H 9.082434 8.324445 9.186748 5.558880 6.815407 38 H 10.966877 9.044765 10.806493 6.942937 8.936762 39 H 9.374387 7.322405 9.420317 4.961573 8.060690 40 H 7.073829 6.434517 7.515121 2.703130 5.604241 41 H 3.371245 5.057995 4.092956 3.176184 4.531398 42 H 3.392061 7.731091 4.620589 6.934213 6.071461 43 H 2.137768 7.852801 3.940820 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565133 45 H 4.096346 4.613387 3.793157 2.552761 3.055518 46 H 4.260151 7.309917 6.158292 2.615798 3.063792 47 H 4.433394 8.529697 6.745951 3.862674 2.517371 48 H 3.079701 7.765099 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732156 9.991805 7.243497 5.377658 42 H 11.087140 12.184169 13.834926 11.494830 9.443023 43 H 9.714823 11.114494 13.068577 11.478645 9.188313 44 H 5.966176 7.011660 8.965331 8.253346 6.074632 45 H 4.771192 5.428205 7.243905 6.627308 4.575073 46 H 5.814044 6.860935 8.424834 6.308789 3.967864 47 H 5.432711 7.011888 8.900535 7.515445 5.117085 48 H 6.732088 8.111672 9.907496 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509637 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455233 6.092838 4.758841 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844834 48 H 3.563053 5.188492 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716465846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172406849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000016 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3123 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1611 1395. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000229 -0.000003025 -0.000001880 2 9 -0.000000458 -0.000001601 -0.000000969 3 9 0.000002189 0.000002631 0.000001252 4 8 0.000000632 0.000000803 0.000000237 5 7 -0.000002040 0.000000938 0.000000727 6 7 -0.000002086 0.000001281 0.000001261 7 7 -0.000002908 0.000002132 0.000001721 8 7 0.000000337 -0.000000898 -0.000000631 9 7 0.000000092 0.000001962 0.000001195 10 6 -0.000002751 0.000002287 0.000002189 11 6 -0.000002488 0.000001094 0.000001214 12 6 -0.000001437 -0.000000444 -0.000000006 13 6 0.000000183 -0.000000100 -0.000000175 14 6 0.000000748 -0.000001300 -0.000000936 15 6 0.000002299 -0.000001065 -0.000001073 16 6 0.000000364 -0.000001697 -0.000001123 17 6 -0.000000395 -0.000002526 -0.000001622 18 6 0.000000086 -0.000001407 -0.000000848 19 6 0.000000160 0.000001376 0.000000907 20 6 0.000000026 -0.000000677 -0.000000411 21 6 -0.000000708 -0.000001039 -0.000000644 22 6 -0.000000561 -0.000000443 -0.000000154 23 6 -0.000000018 0.000000718 0.000000457 24 6 0.000000761 0.000001087 0.000000545 25 6 0.000000744 0.000000387 0.000000124 26 6 0.000000511 0.000000196 0.000000059 27 6 0.000001226 0.000001258 0.000000569 28 6 0.000001330 0.000001605 0.000000868 29 6 0.000001171 0.000000878 0.000000303 30 6 0.000000499 -0.000000223 -0.000000217 31 6 0.000000075 -0.000000507 -0.000000309 32 1 -0.000002959 0.000003066 0.000002491 33 1 -0.000002252 0.000000697 0.000000913 34 1 0.000000598 0.000000373 0.000000284 35 1 0.000000337 -0.000001980 -0.000001332 36 1 -0.000000671 -0.000003160 -0.000001856 37 1 -0.000001305 -0.000001877 -0.000000970 38 1 -0.000001231 -0.000000688 -0.000000221 39 1 0.000001369 0.000001911 0.000000983 40 1 0.000001318 0.000000705 0.000000197 41 1 0.000001449 0.000001850 0.000000917 42 1 0.000001360 0.000001157 0.000000505 43 1 0.000000142 -0.000000803 -0.000000541 44 1 -0.000001836 -0.000001021 -0.000000354 45 1 -0.000001706 -0.000000582 -0.000000058 46 1 0.000002713 -0.000000430 -0.000000770 47 1 0.000002719 -0.000001947 -0.000001734 48 1 0.000002600 -0.000000954 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.27D-11 DEPred=-8.82D-12 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.04111879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 0.00000 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0.00012 D121 3.13080 -0.00000 0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.376201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824239 3 9 0 2.463413 9.476739 0.054006 4 8 0 1.049185 8.394200 4.507039 5 7 0 1.083135 11.159729 5.095709 6 7 0 2.108408 10.875179 5.925189 7 7 0 2.701502 12.489248 4.454484 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502501 11 6 0 1.454734 12.114440 4.224616 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204678 14 6 0 -1.387672 8.321921 4.372471 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417463 10.052387 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251953 5.351329 8.964667 25 6 0 1.295237 5.915007 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203453 9.323688 2.033173 28 6 0 1.350293 9.800757 0.738575 29 6 0 0.393818 10.599937 0.128340 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735314 5.973450 33 1 0 0.793852 12.501167 3.462047 34 1 0 0.850299 7.942214 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985695 6.852001 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163970 4.935002 8.549190 40 1 0 1.454679 5.937272 7.061542 41 1 0 1.972484 8.706367 2.480782 42 1 0 0.542981 10.955983 -0.885296 43 1 0 -1.530230 11.547964 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293014 19 C 8.184145 11.505256 12.134859 7.886120 9.076857 20 C 3.979980 7.583739 9.424505 4.683723 5.987629 21 C 4.700483 8.667654 10.763174 5.996312 6.959427 22 C 6.075093 9.888158 11.540053 6.874733 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915328 24 C 6.290319 9.249860 9.821589 5.529572 7.076192 25 C 4.973019 7.936086 8.907328 4.400387 6.065036 26 C 5.254782 2.375997 3.627857 2.357634 2.958364 27 C 6.423554 3.626454 2.351176 2.647217 3.572765 28 C 7.602479 4.082177 1.346351 4.033658 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046115 30 C 6.926492 2.346925 3.614112 4.796912 4.628835 31 C 5.593850 1.355670 4.073099 3.684499 3.622583 32 H 7.992789 6.875019 6.525119 4.707906 3.122795 33 H 6.729544 3.346542 4.852767 4.245513 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236108 35 H 2.858916 2.265074 6.244359 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001776 6.792883 37 H 4.426913 8.677552 11.295243 6.500010 7.202536 38 H 6.776695 10.749515 12.580610 7.893526 8.701423 39 H 7.115673 9.692863 9.658484 5.725151 7.416444 40 H 4.911195 7.321493 7.915235 3.567409 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694289 42 H 8.887209 4.508559 2.599714 5.991348 6.008802 43 H 7.368380 2.559783 4.514116 5.766953 5.365661 44 H 4.108957 2.313025 6.127860 3.364893 2.072417 45 H 3.472619 3.844577 6.735667 2.717856 2.046437 46 H 4.221856 4.646647 5.538275 2.603946 5.144014 47 H 3.518548 4.379374 6.626895 3.933198 5.938422 48 H 4.646043 3.475287 4.927547 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428087 6.389147 0.000000 9 N 9.080904 11.158406 7.616915 0.000000 10 C 1.321595 1.358164 5.708383 9.846276 0.000000 11 C 2.203408 1.322025 5.621238 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268515 4.342280 2.936266 9.932651 4.233655 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967635 17 C 5.995485 8.000927 2.305009 7.760191 7.315954 18 C 5.206144 7.320037 1.376169 6.856137 6.510287 19 C 8.151390 10.288444 6.471241 1.163345 9.003688 20 C 5.573497 7.803284 2.454857 5.389480 6.795812 21 C 6.460441 8.717494 3.724406 4.831534 7.646251 22 C 7.173283 9.427697 4.867729 3.509034 8.248517 23 C 7.104953 9.308392 5.075074 2.592286 8.078903 24 C 6.306501 8.455398 4.238822 3.509326 7.274758 25 C 5.490390 7.664118 2.858258 4.832229 6.592972 26 C 3.957617 4.230526 4.394417 11.253337 4.541637 27 C 4.286473 4.257660 5.157168 11.402655 4.592796 28 C 5.350709 4.781394 6.512092 12.711646 5.402998 29 C 6.051366 5.254562 7.186048 13.809897 6.095214 30 C 5.823455 5.228182 6.663108 13.695451 6.055956 31 C 4.846474 4.735928 5.331370 12.482960 5.329579 32 H 2.100616 2.150656 6.333959 9.546210 1.081664 33 H 3.230938 2.150396 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084273 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859377 8.892609 3.348997 7.722076 8.169200 37 H 6.822572 9.040800 4.065991 5.637480 8.038259 38 H 7.993624 10.234028 5.828127 3.490047 9.040031 39 H 6.579156 8.605064 4.881075 3.490968 7.419623 40 H 5.108972 7.160986 2.511432 5.648299 6.179025 41 H 4.072611 4.328644 4.902460 10.587073 4.387708 42 H 6.988547 5.960148 8.262370 14.807789 6.902710 43 H 6.628559 5.918232 7.425753 14.614154 6.840094 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527142 4.201040 2.745386 9.134485 3.762453 46 H 5.590975 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029051 6.810066 4.157568 11.271058 6.880220 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413765 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691864 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280048 8.883221 8.850712 8.889016 9.228090 20 C 7.320537 5.299246 5.225586 4.916119 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597675 7.555120 7.514636 7.902948 24 C 8.297187 6.772477 6.532923 6.569593 6.831158 25 C 7.330991 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185275 4.691547 3.804255 4.784204 4.697730 29 C 4.494301 5.048774 4.347008 5.135729 5.138230 30 C 4.200962 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526305 4.801459 5.821275 34 H 4.363967 2.663329 1.921356 2.472349 3.049194 35 H 4.863309 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534408 6.468457 6.753675 6.299218 7.052526 38 H 9.997453 8.253897 8.482753 8.257866 8.857809 39 H 8.553815 7.242110 6.880426 7.045115 7.164638 40 H 6.797467 5.117068 4.578747 4.582207 4.736056 41 H 3.863158 3.802519 2.722929 3.875169 3.838197 42 H 5.318319 6.093917 5.431328 6.189493 6.109575 43 H 4.864507 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988114 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314509 5.205651 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705160 27 C 4.868799 7.214355 6.516002 10.419261 7.308580 28 C 6.129118 8.515602 7.875303 11.751339 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758226 7.926040 7.030340 8.799372 7.104478 33 H 5.676929 7.564178 7.156228 11.192533 8.008405 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889233 7.110348 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639022 13.542158 9.826065 44 H 3.359455 5.080235 4.953286 9.799770 6.063458 45 H 2.558978 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520710 9.268769 8.057580 6.989302 28 C 10.013380 10.905019 10.627661 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864029 8.295923 8.019441 7.269365 6.781769 33 H 9.012489 9.970223 10.029839 9.139205 8.090619 34 H 5.029982 5.920666 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951739 8.568082 7.305830 6.341274 42 H 11.858817 12.839133 12.658989 11.461000 10.359974 43 H 11.003263 12.152271 12.248429 11.207982 9.956723 44 H 7.009029 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740006 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089315 4.861987 47 H 6.811164 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910501 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507769 5.412816 6.188412 6.973836 7.048267 33 H 3.029093 3.507966 3.875453 3.858536 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062271 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199506 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539749 11.925043 12.764321 12.310588 39 H 8.075401 8.097077 9.379271 10.520264 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748977 5.679657 6.002528 5.433625 48 H 2.665100 3.207614 3.966971 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364391 0.000000 33 H 2.966282 4.162825 0.000000 34 H 4.428309 4.984728 4.935568 0.000000 35 H 2.822147 7.099983 4.714191 3.478507 0.000000 36 H 7.829288 8.731068 8.488425 5.171716 5.219332 37 H 9.082421 8.324454 9.186721 5.558869 6.815403 38 H 10.966867 9.044787 10.806480 6.942928 8.936759 39 H 9.374396 7.322482 9.420368 4.961582 8.060693 40 H 7.073840 6.434586 7.515170 2.703147 5.604243 41 H 3.371245 5.057961 4.092989 3.176182 4.531401 42 H 3.392061 7.731038 4.620597 6.934213 6.071463 43 H 2.137768 7.852765 3.940807 6.552824 4.572770 44 H 2.797190 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552761 3.055525 46 H 4.260151 7.309916 6.158308 2.615795 3.063792 47 H 4.433395 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765087 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991793 7.243508 5.377674 42 H 11.087140 12.184155 13.834914 11.494839 9.443035 43 H 9.714822 11.114481 13.068566 11.478654 9.188323 44 H 5.966162 7.011633 8.965311 8.253360 6.074648 45 H 4.771187 5.428181 7.243888 6.627323 4.575094 46 H 5.814048 6.860938 8.424835 6.308779 3.967852 47 H 5.432718 7.011898 8.900542 7.515432 5.117069 48 H 6.732092 8.111673 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717498315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173438996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3312. 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 4.00D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2789 2670. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000214 -0.000003000 -0.000001907 2 9 -0.000000531 -0.000001569 -0.000000878 3 9 0.000002054 0.000002644 0.000001336 4 8 0.000000622 0.000000706 0.000000501 5 7 -0.000001962 0.000000526 0.000000848 6 7 -0.000002412 0.000001589 0.000001384 7 7 -0.000002800 0.000002248 0.000001935 8 7 0.000000492 -0.000000865 -0.000000672 9 7 0.000000193 0.000001923 0.000001290 10 6 -0.000002701 0.000002209 0.000001853 11 6 -0.000002311 0.000001147 0.000001130 12 6 -0.000001401 -0.000000272 0.000000065 13 6 0.000000056 -0.000000219 -0.000000100 14 6 0.000000772 -0.000001269 -0.000000982 15 6 0.000002293 -0.000001214 -0.000001218 16 6 0.000000399 -0.000001575 -0.000001075 17 6 -0.000000336 -0.000002583 -0.000001493 18 6 -0.000000025 -0.000001381 -0.000000949 19 6 -0.000000184 0.000001530 0.000000628 20 6 0.000000020 -0.000000685 -0.000000498 21 6 -0.000000661 -0.000001121 -0.000000407 22 6 -0.000000639 -0.000000417 -0.000000158 23 6 0.000000237 0.000000617 0.000000451 24 6 0.000000805 0.000001078 0.000000714 25 6 0.000000832 0.000000395 0.000000125 26 6 0.000000507 0.000000173 -0.000000009 27 6 0.000001109 0.000001275 0.000000635 28 6 0.000001598 0.000001577 0.000000634 29 6 0.000001087 0.000000869 0.000000388 30 6 0.000000398 -0.000000189 -0.000000203 31 6 0.000000245 -0.000000562 -0.000000408 32 1 -0.000003013 0.000003047 0.000002499 33 1 -0.000002296 0.000000690 0.000000840 34 1 0.000000513 0.000000534 0.000000094 35 1 0.000000377 -0.000001985 -0.000001319 36 1 -0.000000742 -0.000003144 -0.000001893 37 1 -0.000001317 -0.000001910 -0.000000974 38 1 -0.000001259 -0.000000700 -0.000000251 39 1 0.000001351 0.000001955 0.000000959 40 1 0.000001335 0.000000708 0.000000204 41 1 0.000001464 0.000001850 0.000000907 42 1 0.000001377 0.000001157 0.000000472 43 1 0.000000173 -0.000000804 -0.000000544 44 1 -0.000001827 -0.000001021 -0.000000276 45 1 -0.000001707 -0.000000678 -0.000000127 46 1 0.000002704 -0.000000424 -0.000000762 47 1 0.000002732 -0.000001905 -0.000001715 48 1 0.000002594 -0.000000955 -0.000001073 ------------------------------------------------------------------- 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 0.000000296 RMS 0.000000042 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 2.73D-12 DEPred=-7.38D-12 R=-3.70D-01 Trust test=-3.70D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.09896792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.169981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706138 2 9 0 -2.014574 10.796685 2.824241 3 9 0 2.463393 9.476722 0.053989 4 8 0 1.049183 8.394205 4.507035 5 7 0 1.083143 11.159723 5.095715 6 7 0 2.108397 10.875177 5.925220 7 7 0 2.701534 12.489218 4.454501 8 7 0 -0.529407 7.361514 6.476529 9 7 0 3.815046 4.264654 11.912758 10 6 0 3.051158 11.699285 5.502537 11 6 0 1.454768 12.114417 4.224615 12 6 0 -0.144500 10.404042 5.144506 13 6 0 -0.084156 9.167640 4.204675 14 6 0 -1.387674 8.321927 4.372471 15 6 0 -1.376579 7.099664 3.447252 16 6 0 -1.519660 7.874147 5.799959 17 6 0 -2.201431 7.296643 8.061834 18 6 0 -0.888154 7.035746 7.764557 19 6 0 3.016171 4.736829 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089852 6.417441 10.052384 22 6 0 0.857290 5.853071 10.892010 23 6 0 2.034609 5.316328 10.349438 24 6 0 2.251971 5.351365 8.964670 25 6 0 1.295254 5.915041 8.134226 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323683 2.033164 28 6 0 1.350278 9.800748 0.738563 29 6 0 0.393803 10.599930 0.128331 30 6 0 -0.749701 10.926431 0.851598 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735294 5.973505 33 1 0 0.793904 12.501138 3.462027 34 1 0 0.850296 7.942221 5.352174 35 1 0 -2.242561 8.956610 4.125286 36 1 0 -2.739561 7.104299 8.979496 37 1 0 -0.985718 6.851955 10.484577 38 1 0 0.697494 5.832630 11.965092 39 1 0 3.164000 4.935062 8.549195 40 1 0 1.454707 5.937324 7.061547 41 1 0 1.972473 8.706359 2.480771 42 1 0 0.542962 10.955973 -0.885307 43 1 0 -1.530239 11.547967 0.425598 44 1 0 -0.974817 11.057160 4.873905 45 1 0 -0.276673 10.078847 6.177615 46 1 0 -0.498258 6.482904 3.650939 47 1 0 -2.273625 6.494582 3.601256 48 1 0 -1.346448 7.412668 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893034 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414151 3.858399 5.491500 2.827682 0.000000 6 N 5.917563 5.159566 6.045912 3.047688 1.349144 7 N 7.604056 5.269165 5.338198 4.416125 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351247 9 N 9.344871 12.619550 13.023940 8.918964 10.073597 10 C 7.198116 5.800828 5.913707 3.990299 2.080796 11 C 6.559112 3.966586 5.036753 3.752898 1.344753 12 C 4.052501 3.005824 5.794341 2.422951 1.442408 13 C 4.016693 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744789 3.803044 5.648895 2.946743 5.025111 16 C 1.735309 4.200126 7.172804 2.922510 4.250359 17 C 1.714952 6.302190 9.520447 4.940418 5.874494 18 C 2.541750 6.310325 8.754660 4.026181 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076839 20 C 3.979980 7.583740 9.424506 4.683724 5.987617 21 C 4.700482 8.667663 10.763185 5.996323 6.959434 22 C 6.075092 9.888166 11.540065 6.874742 7.861844 23 C 6.759628 10.151787 11.112560 6.676680 7.915311 24 C 6.290320 9.249853 9.821583 5.529564 7.076156 25 C 4.973021 7.936079 8.907320 4.400377 6.065000 26 C 5.254783 2.375997 3.627857 2.357635 2.958373 27 C 6.423553 3.626454 2.351176 2.647219 3.572777 28 C 7.602477 4.082177 1.346350 4.033659 4.571974 29 C 7.848388 3.620348 2.355913 4.946493 5.046133 30 C 6.926493 2.346925 3.614112 4.796913 4.628852 31 C 5.593852 1.355670 4.073099 3.684500 3.622595 32 H 7.992775 6.875037 6.525187 4.707906 3.122795 33 H 6.729566 3.346563 4.852732 4.245481 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236094 35 H 2.858916 2.265077 6.244355 3.361191 4.105574 36 H 2.451071 7.214325 10.600178 6.001778 6.792885 37 H 4.426912 8.677568 11.295261 6.500027 7.202561 38 H 6.776694 10.749526 12.580627 7.893539 8.701436 39 H 7.115675 9.692851 9.658470 5.725135 7.416393 40 H 4.911198 7.321480 7.915216 3.567386 5.592495 41 H 6.561699 4.514862 2.593015 2.248478 3.694297 42 H 8.887208 4.508560 2.599714 5.991350 6.008821 43 H 7.368382 2.559783 4.514116 5.766954 5.365677 44 H 4.108976 2.313022 6.127860 3.364892 2.072418 45 H 3.472621 3.844569 6.735674 2.717858 2.046436 46 H 4.221851 4.646650 5.538264 2.603948 5.144010 47 H 3.518538 4.379378 6.626884 3.933199 5.938421 48 H 4.646038 3.475291 4.927536 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428067 6.389125 0.000000 9 N 9.080874 11.158358 7.616916 0.000000 10 C 1.321595 1.358164 5.708359 9.846228 0.000000 11 C 2.203407 1.322025 5.621223 11.238205 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268524 4.342277 2.936266 9.932653 4.233659 14 C 4.599199 5.839064 2.466997 10.019266 5.690943 15 C 5.704373 6.833216 3.156387 10.327393 6.707127 16 C 4.710060 6.397469 1.304278 8.879969 5.967622 17 C 5.995468 8.000922 2.305009 7.760191 7.315938 18 C 5.206122 7.320020 1.376169 6.856137 6.510262 19 C 8.151360 10.288399 6.471241 1.163345 9.003641 20 C 5.573471 7.803256 2.454857 5.389480 6.795778 21 C 6.460433 8.717489 3.724409 4.831533 7.646236 22 C 7.173271 9.427682 4.867731 3.509034 8.248496 23 C 7.104924 9.308351 5.075075 2.592286 8.078858 24 C 6.306454 8.455334 4.238822 3.509326 7.274692 25 C 5.490342 7.664059 2.858257 4.832229 6.592911 26 C 3.957641 4.230537 4.394417 11.253339 4.541660 27 C 4.286511 4.257672 5.157166 11.402659 4.592830 28 C 5.350753 4.781419 6.512091 12.711651 5.403044 29 C 6.051406 5.254596 7.186046 13.809900 6.095261 30 C 5.823486 5.228216 6.663107 13.695453 6.055994 31 C 4.846496 4.735951 5.331370 12.482962 5.329606 32 H 2.100616 2.150657 6.333931 9.546148 1.081664 33 H 3.230938 2.150396 6.103614 12.181208 3.146720 34 H 3.242442 4.990799 1.872158 8.084276 4.356826 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859360 8.892606 3.348997 7.722078 8.169184 37 H 6.822580 9.040817 4.065995 5.637479 8.038264 38 H 7.993621 10.234027 5.828130 3.490046 9.040022 39 H 6.579096 8.604979 4.881073 3.490969 7.419540 40 H 5.108908 7.160907 2.511429 5.648299 6.178945 41 H 4.072650 4.328645 4.902458 10.587078 4.387737 42 H 6.988590 5.960187 8.262368 14.807793 6.902761 43 H 6.628586 5.918270 7.425753 14.614156 6.840132 44 H 3.262604 3.967650 4.052726 10.891574 4.125042 45 H 2.527133 4.201039 2.745382 9.134488 3.762447 46 H 5.590981 6.852751 2.959203 9.580338 6.575515 47 H 6.617593 7.836830 3.472904 10.541611 7.684863 48 H 6.029064 6.810070 4.157571 11.271064 6.880231 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324482 1.554225 0.000000 14 C 4.741764 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953143 2.505738 1.501882 2.481033 17 C 7.162610 4.732621 4.781335 3.914692 4.691860 18 C 6.619167 4.331640 4.226599 3.661971 4.345315 19 C 10.280019 8.883220 8.850714 8.889018 9.228094 20 C 7.320521 5.299248 5.225588 4.916120 5.463736 21 C 8.294835 6.323230 6.462146 6.129667 6.763790 22 C 9.166002 7.399238 7.522841 7.323899 7.872013 23 C 9.168625 7.597675 7.555122 7.514638 7.902952 24 C 8.297140 6.772464 6.532916 6.569593 6.831166 25 C 7.330946 5.582334 5.284273 5.209799 5.523563 26 C 3.187110 2.502820 1.520209 2.534754 3.001413 27 C 3.557221 3.558732 2.529371 3.631770 3.688145 28 C 4.185277 4.691552 3.804255 4.784201 4.697722 29 C 4.494314 5.048777 4.347008 5.135726 5.138224 30 C 4.200980 4.366717 3.844401 4.425719 4.666319 31 C 3.552316 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157570 6.595695 7.552474 33 H 1.080664 2.847656 3.526291 4.801458 5.821265 34 H 4.363942 2.663326 1.921355 2.472348 3.049197 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.081001 5.685930 5.840160 4.953271 5.697672 37 H 8.534436 6.468487 6.753693 6.299224 7.052522 38 H 9.997465 8.253918 8.482767 8.257870 8.857807 39 H 8.553748 7.242087 6.880413 7.045113 7.164648 40 H 6.797401 5.117038 4.578729 4.582204 4.736068 41 H 3.863143 3.802523 2.722930 3.875165 3.838190 42 H 5.318335 6.093921 5.431328 6.189489 6.109568 43 H 4.864531 5.049448 4.694522 5.099555 5.379721 44 H 2.728049 1.090511 2.193498 2.811297 4.225935 45 H 3.309931 1.091117 2.181709 2.753115 4.188103 46 H 5.988101 4.210845 2.772347 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717169 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419265 7.308581 28 C 6.129116 8.515602 7.875303 11.751343 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933826 12.641747 9.044878 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758210 7.926015 7.030308 8.799312 7.104436 33 H 5.676931 7.564193 7.156227 11.192508 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746886 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673095 3.409005 39 H 6.175208 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647094 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765635 8.639023 13.542159 9.826067 44 H 3.359464 5.080252 4.953297 9.799773 6.063467 45 H 2.558973 3.872420 3.486081 8.044669 4.415517 46 H 2.756285 4.797809 4.168873 8.518048 5.050299 47 H 2.702954 4.532690 4.421025 9.433053 5.596885 48 H 3.435156 5.726853 5.396925 10.189364 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968040 8.999724 8.949291 7.849505 6.649627 27 C 8.627093 9.520720 9.268772 8.057574 6.989294 28 C 10.013391 10.905030 10.627664 9.395685 8.354494 29 C 10.780258 11.773031 11.622380 10.444190 9.319611 30 C 10.267465 11.363593 11.376932 10.291420 9.073728 31 C 8.911886 10.034658 10.110803 9.076646 7.824020 32 H 7.864004 8.295891 8.019385 7.269288 6.781698 33 H 9.012502 9.970228 10.029818 9.139162 8.090579 34 H 5.029991 5.920674 5.768064 4.661261 3.470917 35 H 6.797942 8.064092 8.383668 7.524509 6.151331 36 H 2.940037 4.261528 5.278852 5.290405 4.290518 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878733 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174451 8.951750 8.568086 7.305824 6.341265 42 H 11.858828 12.839143 12.658992 11.460994 10.359967 43 H 11.003273 12.152280 12.248430 11.207976 9.956717 44 H 7.009051 8.164358 8.485001 7.726747 6.498023 45 H 5.334288 6.431840 6.740008 6.042417 4.861745 46 H 6.414793 7.393734 7.255770 6.089325 4.861997 47 H 6.811157 7.960481 8.092411 7.110146 5.798326 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507797 5.412860 6.188470 6.973893 7.048312 33 H 3.029074 3.507932 3.875424 3.858523 3.417127 34 H 3.192600 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062269 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199508 37 H 8.272395 9.073491 10.446867 11.099649 10.461899 38 H 9.975344 10.539764 11.925059 12.764336 12.310602 39 H 8.075388 8.097064 9.379257 10.520250 10.510307 40 H 5.840378 6.067553 7.410606 8.422285 8.265232 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907718 4.960106 4.030722 45 H 3.453170 4.465142 5.683977 6.108592 5.413743 46 H 3.330045 3.685513 4.786137 5.491306 5.257800 47 H 4.009231 4.748971 5.679649 6.002521 5.433622 48 H 2.665099 3.207607 3.966963 4.283595 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364422 0.000000 33 H 2.966283 4.162825 0.000000 34 H 4.428309 4.984714 4.935540 0.000000 35 H 2.822147 7.099985 4.714202 3.478505 0.000000 36 H 7.829291 8.731042 8.488446 5.171717 5.219331 37 H 9.082439 8.324448 9.186758 5.558884 6.815409 38 H 10.966880 9.044766 10.806498 6.942940 8.936762 39 H 9.374384 7.322387 9.420304 4.961570 8.060689 40 H 7.073825 6.434500 7.515108 2.703125 5.604240 41 H 3.371245 5.058002 4.092949 3.176184 4.531397 42 H 3.392061 7.731102 4.620586 6.934213 6.071461 43 H 2.137768 7.852808 3.940822 6.552823 4.572770 44 H 2.797187 5.163289 2.684557 3.641789 2.565134 45 H 4.096346 4.613385 3.793158 2.552760 3.055517 46 H 4.260151 7.309918 6.158288 2.615799 3.063792 47 H 4.433394 8.529697 6.745949 3.862675 2.517371 48 H 3.079701 7.765102 5.621457 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304187 4.963904 4.307857 0.000000 40 H 4.757336 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732160 9.991809 7.243494 5.377653 42 H 11.087140 12.184173 13.834929 11.494826 9.443018 43 H 9.714824 11.114498 13.068580 11.478642 9.188309 44 H 5.966180 7.011669 8.965337 8.253342 6.074626 45 H 4.771194 5.428213 7.243911 6.627303 4.575066 46 H 5.814042 6.860934 8.424833 6.308792 3.967868 47 H 5.432708 7.011885 8.900533 7.515449 5.117090 48 H 6.732087 8.111672 9.907496 8.018164 5.634701 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465409 5.956712 4.509637 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523856 6.455231 6.092838 4.758842 4.400455 47 H 4.916990 6.925779 6.014493 4.911585 4.844833 48 H 3.563052 5.188490 4.586297 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716065548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172006630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 2.89D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1278 220. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000206 -0.000003045 -0.000001853 2 9 -0.000000461 -0.000001607 -0.000000967 3 9 0.000002193 0.000002633 0.000001250 4 8 0.000000637 0.000000806 0.000000195 5 7 -0.000002203 0.000000871 0.000000749 6 7 -0.000001997 0.000001269 0.000001244 7 7 -0.000002827 0.000002057 0.000001821 8 7 0.000000375 -0.000000910 -0.000000636 9 7 0.000000063 0.000001976 0.000001169 10 6 -0.000002742 0.000002398 0.000002119 11 6 -0.000002411 0.000001131 0.000001236 12 6 -0.000001460 -0.000000480 -0.000000014 13 6 0.000000235 -0.000000077 -0.000000156 14 6 0.000000741 -0.000001321 -0.000000934 15 6 0.000002302 -0.000001043 -0.000001049 16 6 0.000000312 -0.000001688 -0.000001143 17 6 -0.000000427 -0.000002507 -0.000001650 18 6 0.000000047 -0.000001412 -0.000000807 19 6 0.000000309 0.000001296 0.000001032 20 6 0.000000030 -0.000000680 -0.000000367 21 6 -0.000000752 -0.000001007 -0.000000694 22 6 -0.000000630 -0.000000412 -0.000000132 23 6 -0.000000052 0.000000729 0.000000461 24 6 0.000000774 0.000001092 0.000000433 25 6 0.000000730 0.000000389 0.000000091 26 6 0.000000494 0.000000201 0.000000075 27 6 0.000001269 0.000001253 0.000000532 28 6 0.000001307 0.000001609 0.000000893 29 6 0.000001167 0.000000879 0.000000306 30 6 0.000000532 -0.000000231 -0.000000235 31 6 0.000000043 -0.000000482 -0.000000315 32 1 -0.000002999 0.000003060 0.000002471 33 1 -0.000002296 0.000000709 0.000000875 34 1 0.000000607 0.000000348 0.000000317 35 1 0.000000325 -0.000001970 -0.000001339 36 1 -0.000000639 -0.000003160 -0.000001870 37 1 -0.000001287 -0.000001878 -0.000000978 38 1 -0.000001226 -0.000000689 -0.000000196 39 1 0.000001384 0.000001899 0.000000986 40 1 0.000001312 0.000000707 0.000000200 41 1 0.000001447 0.000001848 0.000000923 42 1 0.000001358 0.000001156 0.000000511 43 1 0.000000140 -0.000000805 -0.000000536 44 1 -0.000001846 -0.000001013 -0.000000374 45 1 -0.000001707 -0.000000566 -0.000000044 46 1 0.000002716 -0.000000432 -0.000000771 47 1 0.000002718 -0.000001951 -0.000001737 48 1 0.000002601 -0.000000951 -0.000001092 ------------------------------------------------------------------- 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 0.000000197 RMS 0.000000044 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -1.59D-11 DEPred=-1.17D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.33225288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 -0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 -0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 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3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D12 -3.05381 0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55482 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58893 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54002 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66016 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70907 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13080 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.236550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824238 3 9 0 2.463414 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925187 7 7 0 2.701501 12.489249 4.454482 8 7 0 -0.529409 7.361506 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502499 11 6 0 1.454733 12.114441 4.224616 12 6 0 -0.144500 10.404037 5.144509 13 6 0 -0.084153 9.167635 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089841 6.417463 10.052388 22 6 0 0.857300 5.853090 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351329 8.964667 25 6 0 1.295237 5.915007 8.134224 26 6 0 0.062675 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735314 5.973448 33 1 0 0.793850 12.501168 3.462047 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985695 6.852001 10.484582 38 1 0 0.697515 5.832670 11.965098 39 1 0 3.163970 4.935002 8.549190 40 1 0 1.454679 5.937272 7.061542 41 1 0 1.972484 8.706367 2.480783 42 1 0 0.542982 10.955984 -0.885295 43 1 0 -1.530230 11.547964 0.425601 44 1 0 -0.974824 11.057148 4.873912 45 1 0 -0.276665 10.078843 6.177620 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601254 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893029 0.000000 3 F 8.733742 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414147 3.858391 5.491483 2.827692 0.000000 6 N 5.917575 5.159557 6.045860 3.047681 1.349144 7 N 7.604052 5.269142 5.338173 4.416146 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619550 13.023933 8.918962 10.073616 10 C 7.198124 5.800810 5.913654 3.990304 2.080797 11 C 6.559100 3.966567 5.036754 3.752923 1.344753 12 C 4.052493 3.005827 5.794335 2.422952 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648905 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250364 17 C 1.714951 6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310324 8.754661 4.026180 5.293015 19 C 8.184145 11.505255 12.134858 7.886119 9.076858 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763174 5.996312 6.959428 22 C 6.075093 9.888158 11.540053 6.874733 7.861843 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290319 9.249860 9.821588 5.529571 7.076192 25 C 4.973019 7.936086 8.907327 4.400386 6.065037 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571957 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992790 6.875019 6.525116 4.707906 3.122795 33 H 6.729544 3.346542 4.852768 4.245514 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214322 10.600179 6.001776 6.792884 37 H 4.426913 8.677552 11.295243 6.500010 7.202537 38 H 6.776695 10.749515 12.580609 7.893525 8.701424 39 H 7.115673 9.692863 9.658483 5.725150 7.416444 40 H 4.911195 7.321493 7.915234 3.567409 5.592550 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008801 43 H 7.368381 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472620 3.844577 6.735667 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603946 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389147 0.000000 9 N 9.080905 11.158407 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846277 0.000000 11 C 2.203407 1.322025 5.621239 11.238236 2.086595 12 C 2.430438 3.594993 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000928 2.305009 7.760191 7.315956 18 C 5.206145 7.320038 1.376169 6.856137 6.510288 19 C 8.151391 10.288446 6.471240 1.163345 9.003689 20 C 5.573498 7.803285 2.454857 5.389480 6.795813 21 C 6.460443 8.717495 3.724406 4.831534 7.646252 22 C 7.173284 9.427698 4.867729 3.509034 8.248519 23 C 7.104954 9.308394 5.075074 2.592286 8.078904 24 C 6.306502 8.455399 4.238822 3.509326 7.274759 25 C 5.490391 7.664120 2.858258 4.832229 6.592973 26 C 3.957615 4.230525 4.394417 11.253336 4.541636 27 C 4.286471 4.257659 5.157167 11.402654 4.592794 28 C 5.350707 4.781392 6.512092 12.711645 5.402996 29 C 6.051364 5.254560 7.186048 13.809896 6.095212 30 C 5.823454 5.228180 6.663108 13.695450 6.055954 31 C 4.846473 4.735927 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333960 9.546212 1.081664 33 H 3.230938 2.150395 6.103625 12.181235 3.146720 34 H 3.242448 4.990825 1.872160 8.084272 4.356843 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859379 8.892610 3.348997 7.722076 8.169202 37 H 6.822574 9.040801 4.065991 5.637480 8.038260 38 H 7.993625 10.234029 5.828127 3.490047 9.040032 39 H 6.579156 8.605065 4.881075 3.490968 7.419624 40 H 5.108972 7.160987 2.511432 5.648299 6.179026 41 H 4.072609 4.328643 4.902459 10.587072 4.387706 42 H 6.988546 5.960146 8.262370 14.807788 6.902707 43 H 6.628558 5.918230 7.425753 14.614154 6.840093 44 H 3.262609 3.967645 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852761 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472901 10.541606 7.684864 48 H 6.029051 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280049 8.883221 8.850712 8.889016 9.228089 20 C 7.320538 5.299246 5.225586 4.916118 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763791 22 C 9.166004 7.399224 7.522831 7.323896 7.872012 23 C 9.168651 7.597675 7.555120 7.514636 7.902948 24 C 8.297188 6.772477 6.532922 6.569593 6.831158 25 C 7.330992 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558728 2.529371 3.631774 3.688151 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200961 4.366715 3.844401 4.425721 4.666322 31 C 3.552302 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821276 34 H 4.363968 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685921 5.840156 4.953272 5.697677 37 H 8.534409 6.468457 6.753675 6.299218 7.052526 38 H 9.997454 8.253897 8.482753 8.257866 8.857809 39 H 8.553816 7.242110 6.880426 7.045115 7.164638 40 H 6.797468 5.117068 4.578747 4.582206 4.736056 41 H 3.863158 3.802518 2.722929 3.875169 3.838197 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864506 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753120 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466765 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205652 4.263865 1.428941 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524011 12.809452 9.495017 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758227 7.926042 7.030342 8.799373 7.104480 33 H 5.676930 7.564178 7.156228 11.192533 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824478 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882381 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647089 6.839882 42 H 7.644924 10.048568 9.603979 13.824588 10.567638 43 H 6.510054 8.765633 8.639022 13.542157 9.826065 44 H 3.359455 5.080235 4.953286 9.799770 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518041 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968029 8.999714 8.949289 7.849510 6.649635 27 C 8.627082 9.520709 9.268768 8.057579 6.989301 28 C 10.013380 10.905018 10.627660 9.395690 8.354502 29 C 10.780247 11.773021 11.622376 10.444195 9.319618 30 C 10.267455 11.363584 11.376930 10.291425 9.073734 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864031 8.295925 8.019443 7.269366 6.781770 33 H 9.012489 9.970223 10.029840 9.139206 8.090620 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290513 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658989 11.460999 10.359974 43 H 11.003263 12.152270 12.248428 11.207981 9.956723 44 H 7.009029 8.164340 8.484997 7.726755 6.498032 45 H 5.334270 6.431825 6.740006 6.042428 4.861759 46 H 6.414794 7.393733 7.255765 6.089315 4.861987 47 H 6.811164 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910501 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973833 7.048265 33 H 3.029093 3.507967 3.875454 3.858536 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048047 5.009090 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073473 10.446849 11.099631 10.461881 38 H 9.975329 10.539748 11.925043 12.764321 12.310588 39 H 8.075400 8.097077 9.379270 10.520263 10.510319 40 H 5.840395 6.067571 7.410623 8.422301 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030724 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966281 4.162824 0.000000 34 H 4.428310 4.984729 4.935569 0.000000 35 H 2.822148 7.099982 4.714191 3.478508 0.000000 36 H 7.829288 8.731070 8.488425 5.171716 5.219332 37 H 9.082421 8.324456 9.186722 5.558869 6.815403 38 H 10.966866 9.044789 10.806480 6.942928 8.936758 39 H 9.374396 7.322483 9.420368 4.961581 8.060692 40 H 7.073840 6.434587 7.515171 2.703146 5.604243 41 H 3.371245 5.057959 4.092990 3.176182 4.531401 42 H 3.392061 7.731035 4.620597 6.934213 6.071464 43 H 2.137768 7.852763 3.940806 6.552824 4.572770 44 H 2.797189 5.163291 2.684542 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552762 3.055525 46 H 4.260151 7.309916 6.158309 2.615795 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765086 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726977 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757328 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732142 9.991792 7.243507 5.377673 42 H 11.087141 12.184155 13.834913 11.494839 9.443034 43 H 9.714822 11.114481 13.068566 11.478653 9.188323 44 H 5.966162 7.011633 8.965311 8.253360 6.074648 45 H 4.771188 5.428181 7.243888 6.627323 4.575094 46 H 5.814048 6.860938 8.424835 6.308779 3.967851 47 H 5.432718 7.011898 8.900542 7.515432 5.117069 48 H 6.732092 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509639 0.000000 45 H 4.539711 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455238 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717666787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173607441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.33D-15 for 2224. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2793 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2224. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000267 -0.000002974 -0.000001940 2 9 -0.000000527 -0.000001567 -0.000000881 3 9 0.000002052 0.000002644 0.000001334 4 8 0.000000586 0.000000706 0.000000544 5 7 -0.000001786 0.000000474 0.000000928 6 7 -0.000002576 0.000001664 0.000001303 7 7 -0.000002727 0.000002342 0.000001913 8 7 0.000000424 -0.000000853 -0.000000634 9 7 0.000000134 0.000001962 0.000001239 10 6 -0.000002709 0.000002105 0.000001892 11 6 -0.000002473 0.000001074 0.000001123 12 6 -0.000001346 -0.000000195 0.000000088 13 6 0.000000040 -0.000000221 -0.000000116 14 6 0.000000760 -0.000001269 -0.000000986 15 6 0.000002296 -0.000001233 -0.000001240 16 6 0.000000505 -0.000001594 -0.000001023 17 6 -0.000000299 -0.000002607 -0.000001450 18 6 0.000000058 -0.000001372 -0.000001063 19 6 0.000000117 0.000001344 0.000000895 20 6 0.000000014 -0.000000690 -0.000000505 21 6 -0.000000666 -0.000001117 -0.000000465 22 6 -0.000000833 -0.000000326 -0.000000082 23 6 0.000000135 0.000000683 0.000000330 24 6 0.000000817 0.000001097 0.000000508 25 6 0.000000764 0.000000433 0.000000130 26 6 0.000000513 0.000000172 -0.000000036 27 6 0.000001042 0.000001287 0.000000686 28 6 0.000001652 0.000001554 0.000000619 29 6 0.000001068 0.000000882 0.000000379 30 6 0.000000356 -0.000000180 -0.000000175 31 6 0.000000304 -0.000000606 -0.000000392 32 1 -0.000002982 0.000003054 0.000002512 33 1 -0.000002287 0.000000700 0.000000829 34 1 0.000000506 0.000000558 0.000000055 35 1 0.000000387 -0.000001995 -0.000001317 36 1 -0.000000770 -0.000003147 -0.000001876 37 1 -0.000001307 -0.000001922 -0.000000965 38 1 -0.000001238 -0.000000717 -0.000000213 39 1 0.000001389 0.000001937 0.000000974 40 1 0.000001345 0.000000700 0.000000236 41 1 0.000001465 0.000001853 0.000000898 42 1 0.000001383 0.000001160 0.000000456 43 1 0.000000176 -0.000000800 -0.000000551 44 1 -0.000001811 -0.000001038 -0.000000256 45 1 -0.000001707 -0.000000680 -0.000000162 46 1 0.000002696 -0.000000421 -0.000000763 47 1 0.000002733 -0.000001902 -0.000001714 48 1 0.000002592 -0.000000959 -0.000001067 ------------------------------------------------------------------- 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 0.000000299 RMS 0.000000050 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.86D-11 DEPred=-1.24D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.44595511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 -0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 -0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 -0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 -0.00000 0.00000 -0.00000 -0.00000 1.89781 A21 1.91676 -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 0.000027 0.000004 NO Predicted change in Energy=-1.701931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.984125 6.706137 2 9 0 -2.014575 10.796687 2.824241 3 9 0 2.463389 9.476719 0.053986 4 8 0 1.049182 8.394205 4.507034 5 7 0 1.083145 11.159721 5.095717 6 7 0 2.108395 10.875175 5.925226 7 7 0 2.701542 12.489211 4.454506 8 7 0 -0.529407 7.361516 6.476528 9 7 0 3.815048 4.264659 11.912759 10 6 0 3.051160 11.699279 5.502545 11 6 0 1.454775 12.114412 4.224616 12 6 0 -0.144500 10.404043 5.144505 13 6 0 -0.084157 9.167640 4.204674 14 6 0 -1.387675 8.321928 4.372470 15 6 0 -1.376580 7.099666 3.447251 16 6 0 -1.519660 7.874148 5.799958 17 6 0 -2.201431 7.296641 8.061833 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016173 4.736833 11.211174 20 6 0 0.111806 6.450763 8.664152 21 6 0 -0.089854 6.417437 10.052383 22 6 0 0.857288 5.853069 10.892009 23 6 0 2.034611 5.316332 10.349438 24 6 0 2.251975 5.351373 8.964671 25 6 0 1.295257 5.915047 8.134226 26 6 0 0.062668 9.644586 2.768707 27 6 0 1.203440 9.323682 2.033162 28 6 0 1.350275 9.800747 0.738561 29 6 0 0.393800 10.599929 0.128330 30 6 0 -0.749703 10.926431 0.851598 31 6 0 -0.894283 10.448272 2.144981 32 1 0 4.024240 11.735287 5.973517 33 1 0 0.793915 12.501132 3.462024 34 1 0 0.850296 7.942222 5.352173 35 1 0 -2.242561 8.956612 4.125287 36 1 0 -2.739562 7.104295 8.979494 37 1 0 -0.985723 6.851947 10.484575 38 1 0 0.697490 5.832623 11.965091 39 1 0 3.164006 4.935075 8.549197 40 1 0 1.454713 5.937334 7.061548 41 1 0 1.972470 8.706358 2.480768 42 1 0 0.542959 10.955971 -0.885309 43 1 0 -1.530241 11.547968 0.425598 44 1 0 -0.974815 11.057163 4.873904 45 1 0 -0.276675 10.078848 6.177614 46 1 0 -0.498260 6.482905 3.650938 47 1 0 -2.273627 6.494583 3.601256 48 1 0 -1.346450 7.412669 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893035 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622067 4.241499 4.795983 0.000000 5 N 5.414152 3.858402 5.491504 2.827680 0.000000 6 N 5.917561 5.159569 6.045921 3.047689 1.349144 7 N 7.604058 5.269170 5.338202 4.416121 2.190411 8 N 2.553796 5.229276 7.394590 2.727141 4.351244 9 N 9.344872 12.619550 13.023941 8.918965 10.073591 10 C 7.198115 5.800832 5.913716 3.990297 2.080796 11 C 6.559115 3.966590 5.036753 3.752893 1.344753 12 C 4.052503 3.005824 5.794342 2.422951 1.442408 13 C 4.016693 2.878524 4.879931 1.405019 2.474860 14 C 2.853970 2.985707 5.900300 2.441639 3.831593 15 C 3.744788 3.803044 5.648893 2.946743 5.025110 16 C 1.735309 4.200127 7.172803 2.922510 4.250358 17 C 1.714952 6.302191 9.520446 4.940418 5.874494 18 C 2.541750 6.310326 8.754660 4.026181 5.293004 19 C 8.184145 11.505255 12.134864 7.886122 9.076834 20 C 3.979980 7.583740 9.424506 4.683724 5.987614 21 C 4.700482 8.667665 10.763187 5.996324 6.959434 22 C 6.075092 9.888167 11.540067 6.874744 7.861843 23 C 6.759628 10.151787 11.112560 6.676680 7.915306 24 C 6.290321 9.249852 9.821582 5.529562 7.076148 25 C 4.973021 7.936078 8.907318 4.400375 6.064992 26 C 5.254784 2.375997 3.627857 2.357635 2.958374 27 C 6.423553 3.626454 2.351176 2.647219 3.572779 28 C 7.602477 4.082177 1.346350 4.033659 4.571977 29 C 7.848388 3.620348 2.355913 4.946493 5.046137 30 C 6.926493 2.346925 3.614112 4.796913 4.628855 31 C 5.593853 1.355670 4.073099 3.684500 3.622598 32 H 7.992772 6.875041 6.525199 4.707905 3.122795 33 H 6.729572 3.346568 4.852725 4.245475 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236091 35 H 2.858916 2.265077 6.244355 3.361191 4.105575 36 H 2.451071 7.214326 10.600178 6.001778 6.792885 37 H 4.426911 8.677570 11.295264 6.500030 7.202564 38 H 6.776694 10.749528 12.580630 7.893542 8.701437 39 H 7.115676 9.692849 9.658468 5.725133 7.416382 40 H 4.911199 7.321477 7.915213 3.567381 5.592484 41 H 6.561698 4.514862 2.593015 2.248478 3.694299 42 H 8.887208 4.508560 2.599714 5.991350 6.008825 43 H 7.368383 2.559783 4.514116 5.766954 5.365681 44 H 4.108981 2.313021 6.127859 3.364892 2.072419 45 H 3.472622 3.844568 6.735676 2.717858 2.046436 46 H 4.221849 4.646650 5.538262 2.603948 5.144010 47 H 3.518535 4.379378 6.626882 3.933199 5.938421 48 H 4.646036 3.475291 4.927535 3.337751 5.216160 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428062 6.389121 0.000000 9 N 9.080866 11.158346 7.616917 0.000000 10 C 1.321595 1.358164 5.708353 9.846215 0.000000 11 C 2.203407 1.322025 5.621220 11.238197 2.086596 12 C 2.430437 3.594993 3.343563 9.958881 3.466708 13 C 3.268525 4.342276 2.936266 9.932653 4.233659 14 C 4.599198 5.839064 2.466997 10.019267 5.690942 15 C 5.704374 6.833216 3.156388 10.327395 6.707128 16 C 4.710057 6.397468 1.304278 8.879970 5.967619 17 C 5.995464 8.000921 2.305009 7.760192 7.315934 18 C 5.206117 7.320016 1.376169 6.856138 6.510256 19 C 8.151352 10.288388 6.471242 1.163345 9.003629 20 C 5.573464 7.803250 2.454857 5.389481 6.795770 21 C 6.460429 8.717486 3.724409 4.831533 7.646231 22 C 7.173266 9.427677 4.867731 3.509034 8.248489 23 C 7.104916 9.308341 5.075076 2.592286 8.078847 24 C 6.306443 8.455319 4.238822 3.509326 7.274677 25 C 5.490331 7.664046 2.858257 4.832229 6.592896 26 C 3.957645 4.230539 4.394417 11.253340 4.541664 27 C 4.286518 4.257674 5.157166 11.402660 4.592836 28 C 5.350761 4.781424 6.512090 12.711651 5.403053 29 C 6.051413 5.254604 7.186046 13.809901 6.095270 30 C 5.823492 5.228223 6.663107 13.695454 6.056002 31 C 4.846501 4.735957 5.331369 12.482962 5.329612 32 H 2.100616 2.150657 6.333924 9.546133 1.081664 33 H 3.230938 2.150396 6.103612 12.181201 3.146720 34 H 3.242439 4.990794 1.872158 8.084276 4.356821 35 H 5.084436 6.085376 3.317765 10.924915 6.119031 36 H 6.859356 8.892606 3.348997 7.722078 8.169181 37 H 6.822579 9.040819 4.065996 5.637479 8.038264 38 H 7.993619 10.234025 5.828131 3.490046 9.040018 39 H 6.579082 8.604960 4.881073 3.490969 7.419521 40 H 5.108894 7.160890 2.511428 5.648299 6.178928 41 H 4.072656 4.328644 4.902457 10.587079 4.387742 42 H 6.988598 5.960195 8.262368 14.807794 6.902771 43 H 6.628592 5.918279 7.425753 14.614157 6.840140 44 H 3.262603 3.967651 4.052728 10.891574 4.125042 45 H 2.527131 4.201038 2.745381 9.134488 3.762446 46 H 5.590981 6.852749 2.959204 9.580341 6.575514 47 H 6.617593 7.836830 3.472905 10.541613 7.684863 48 H 6.029066 6.810071 4.157571 11.271067 6.880233 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324481 1.554225 0.000000 14 C 4.741763 2.544941 1.562864 0.000000 15 C 5.811072 3.913771 2.553540 1.532997 0.000000 16 C 5.413761 2.953143 2.505738 1.501882 2.481033 17 C 7.162611 4.732623 4.781335 3.914692 4.691859 18 C 6.619165 4.331641 4.226600 3.661971 4.345315 19 C 10.280012 8.883220 8.850714 8.889019 9.228096 20 C 7.320517 5.299248 5.225588 4.916120 5.463737 21 C 8.294834 6.323233 6.462147 6.129668 6.763790 22 C 9.165999 7.399239 7.522842 7.323900 7.872013 23 C 9.168618 7.597674 7.555122 7.514638 7.902954 24 C 8.297129 6.772461 6.532915 6.569593 6.831168 25 C 7.330936 5.582330 5.284271 5.209799 5.523565 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557220 3.558733 2.529371 3.631770 3.688144 28 C 4.185278 4.691552 3.804255 4.784200 4.697721 29 C 4.494317 5.048778 4.347008 5.135725 5.138223 30 C 4.200985 4.366717 3.844401 4.425719 4.666318 31 C 3.552319 3.092131 2.557080 3.118731 3.625146 32 H 3.131220 4.453971 5.157571 6.595695 7.552474 33 H 1.080664 2.847657 3.526288 4.801458 5.821264 34 H 4.363937 2.663326 1.921355 2.472348 3.049197 35 H 4.863318 2.745128 2.170149 1.093048 2.158218 36 H 8.081002 5.685932 5.840161 4.953271 5.697670 37 H 8.534440 6.468492 6.753696 6.299225 7.052522 38 H 9.997465 8.253921 8.482770 8.257871 8.857808 39 H 8.553734 7.242082 6.880411 7.045113 7.164651 40 H 6.797388 5.117032 4.578725 4.582204 4.736071 41 H 3.863139 3.802524 2.722930 3.875164 3.838188 42 H 5.318338 6.093922 5.431328 6.189489 6.109566 43 H 4.864537 5.049448 4.694522 5.099555 5.379720 44 H 2.728050 1.090511 2.193499 2.811298 4.225936 45 H 3.309931 1.091117 2.181709 2.753114 4.188102 46 H 5.988099 4.210845 2.772348 2.166489 1.092396 47 H 6.772890 4.711547 3.507582 2.172296 1.092948 48 H 5.768985 4.233602 2.815829 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371546 0.000000 19 C 7.726435 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032168 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314510 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942875 3.760026 2.451211 2.424725 25 C 4.148571 3.760435 2.481916 3.717170 1.402986 26 C 3.850545 6.217409 5.715646 10.202180 6.705161 27 C 4.868796 7.214355 6.516003 10.419265 7.308581 28 C 6.129115 8.515602 7.875303 11.751343 8.693170 29 C 6.577126 8.977049 8.524011 12.809457 9.495018 30 C 5.864771 8.201853 7.933826 12.641747 9.044878 31 C 4.513986 6.830121 6.574572 11.406492 7.713098 32 H 6.758206 7.926010 7.030301 8.799296 7.104425 33 H 5.676931 7.564197 7.156227 11.192502 8.008394 34 H 2.412848 4.131837 3.108617 7.020929 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824481 2.746885 2.727967 4.584411 2.163205 38 H 6.862393 5.077648 4.648254 2.673096 3.409006 39 H 6.175208 5.882384 4.631251 2.673440 3.409759 40 H 3.766929 4.026869 2.681372 4.593339 2.152986 41 H 4.889230 7.110348 6.236388 9.647095 6.839884 42 H 7.644922 10.048568 9.603979 13.824593 10.567639 43 H 6.510055 8.765635 8.639023 13.542160 9.826067 44 H 3.359467 5.080256 4.953299 9.799773 6.063468 45 H 2.558972 3.872421 3.486081 8.044669 4.415517 46 H 2.756285 4.797808 4.168873 8.518050 5.050300 47 H 2.702953 4.532688 4.421025 9.433055 5.596886 48 H 3.435156 5.726853 5.396925 10.189367 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968041 8.999725 8.949291 7.849503 6.649626 27 C 8.627095 9.520722 9.268772 8.057572 6.989292 28 C 10.013393 10.905031 10.627664 9.395684 8.354493 29 C 10.780259 11.773033 11.622380 10.444189 9.319609 30 C 10.267467 11.363595 11.376932 10.291418 9.073726 31 C 8.911887 10.034659 10.110803 9.076645 7.824018 32 H 7.863997 8.295881 8.019370 7.269270 6.781682 33 H 9.012504 9.970228 10.029813 9.139153 8.090570 34 H 5.029993 5.920676 5.768064 4.661260 3.470915 35 H 6.797942 8.064092 8.383668 7.524509 6.151330 36 H 2.940037 4.261527 5.278853 5.290406 4.290519 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144960 1.084694 41 H 8.174453 8.951752 8.568086 7.305822 6.341263 42 H 11.858830 12.839145 12.658992 11.460993 10.359965 43 H 11.003274 12.152281 12.248431 11.207975 9.956715 44 H 7.009055 8.164361 8.485002 7.726744 6.498021 45 H 5.334291 6.431843 6.740008 6.042414 4.861742 46 H 6.414794 7.393735 7.255772 6.089328 4.862000 47 H 6.811156 7.960481 8.092413 7.110149 5.798329 48 H 7.818127 8.910504 8.888993 7.764528 6.488360 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507802 5.412868 6.188481 6.973904 7.048321 33 H 3.029071 3.507927 3.875419 3.858521 3.417129 34 H 3.192599 3.612336 4.998951 5.878803 5.632111 35 H 2.761829 4.048043 5.009087 5.062268 4.101933 36 H 7.271825 8.290022 9.587001 10.019008 9.199509 37 H 8.272398 9.073494 10.446870 11.099652 10.461901 38 H 9.975346 10.539767 11.925062 12.764339 12.310604 39 H 8.075385 8.097061 9.379255 10.520248 10.510305 40 H 5.840375 6.067549 7.410602 8.422282 8.265229 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030721 45 H 3.453170 4.465143 5.683978 6.108593 5.413742 46 H 3.330045 3.685512 4.786135 5.491305 5.257800 47 H 4.009230 4.748970 5.679648 6.002520 5.433621 48 H 2.665099 3.207606 3.966961 4.283594 3.886035 31 32 33 34 35 31 C 0.000000 32 H 6.364428 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428308 4.984710 4.935534 0.000000 35 H 2.822148 7.099985 4.714205 3.478505 0.000000 36 H 7.829291 8.731037 8.488450 5.171717 5.219331 37 H 9.082441 8.324445 9.186764 5.558887 6.815409 38 H 10.966882 9.044759 10.806500 6.942942 8.936763 39 H 9.374382 7.322364 9.420291 4.961568 8.060689 40 H 7.073823 6.434481 7.515096 2.703120 5.604239 41 H 3.371245 5.058010 4.092941 3.176184 4.531397 42 H 3.392061 7.731115 4.620585 6.934213 6.071460 43 H 2.137768 7.852818 3.940826 6.552823 4.572770 44 H 2.797186 5.163289 2.684559 3.641789 2.565136 45 H 4.096345 4.613384 3.793159 2.552760 3.055515 46 H 4.260150 7.309918 6.158284 2.615800 3.063792 47 H 4.433394 8.529697 6.745949 3.862675 2.517371 48 H 3.079700 7.765104 5.621456 3.717441 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726972 2.462550 0.000000 39 H 6.304188 4.963904 4.307857 0.000000 40 H 4.757337 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732163 9.991812 7.243491 5.377649 42 H 11.087141 12.184176 13.834932 11.494824 9.443015 43 H 9.714825 11.114501 13.068582 11.478639 9.188307 44 H 5.966185 7.011675 8.965341 8.253337 6.074622 45 H 4.771196 5.428218 7.243915 6.627299 4.575060 46 H 5.814041 6.860934 8.424834 6.308796 3.967872 47 H 5.432706 7.011882 8.900532 7.515453 5.117095 48 H 6.732086 8.111672 9.907497 8.018167 5.634703 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539719 7.164218 6.067572 1.773178 0.000000 46 H 3.523854 6.455230 6.092837 4.758843 4.400455 47 H 4.916989 6.925778 6.014492 4.911586 4.844832 48 H 3.563051 5.188489 4.586297 4.420284 4.745592 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737525 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8715938642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8171879799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.44D-15 for 1830. 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 3323. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2080 1245. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000193 -0.000003058 -0.000001839 2 9 -0.000000462 -0.000001609 -0.000000972 3 9 0.000002200 0.000002634 0.000001247 4 8 0.000000645 0.000000806 0.000000164 5 7 -0.000002236 0.000000910 0.000000730 6 7 -0.000001949 0.000001217 0.000001242 7 7 -0.000002852 0.000002030 0.000001807 8 7 0.000000379 -0.000000921 -0.000000626 9 7 0.000000064 0.000001973 0.000001170 10 6 -0.000002744 0.000002442 0.000002129 11 6 -0.000002380 0.000001147 0.000001247 12 6 -0.000001482 -0.000000512 -0.000000021 13 6 0.000000263 -0.000000078 -0.000000156 14 6 0.000000735 -0.000001328 -0.000000935 15 6 0.000002307 -0.000001020 -0.000001031 16 6 0.000000288 -0.000001681 -0.000001181 17 6 -0.000000443 -0.000002498 -0.000001654 18 6 0.000000029 -0.000001411 -0.000000777 19 6 0.000000250 0.000001337 0.000000975 20 6 0.000000033 -0.000000687 -0.000000342 21 6 -0.000000736 -0.000001003 -0.000000715 22 6 -0.000000555 -0.000000450 -0.000000151 23 6 -0.000000079 0.000000740 0.000000468 24 6 0.000000776 0.000001084 0.000000493 25 6 0.000000727 0.000000380 0.000000113 26 6 0.000000491 0.000000208 0.000000095 27 6 0.000001305 0.000001249 0.000000503 28 6 0.000001269 0.000001618 0.000000914 29 6 0.000001177 0.000000876 0.000000305 30 6 0.000000555 -0.000000237 -0.000000250 31 6 0.000000010 -0.000000462 -0.000000316 32 1 -0.000003008 0.000003060 0.000002462 33 1 -0.000002289 0.000000704 0.000000889 34 1 0.000000617 0.000000330 0.000000343 35 1 0.000000315 -0.000001966 -0.000001340 36 1 -0.000000621 -0.000003162 -0.000001881 37 1 -0.000001288 -0.000001871 -0.000000975 38 1 -0.000001221 -0.000000686 -0.000000208 39 1 0.000001375 0.000001898 0.000000993 40 1 0.000001313 0.000000708 0.000000182 41 1 0.000001448 0.000001846 0.000000926 42 1 0.000001355 0.000001154 0.000000521 43 1 0.000000138 -0.000000807 -0.000000533 44 1 -0.000001853 -0.000001007 -0.000000391 45 1 -0.000001716 -0.000000559 -0.000000020 46 1 0.000002720 -0.000000434 -0.000000771 47 1 0.000002715 -0.000001954 -0.000001737 48 1 0.000002603 -0.000000948 -0.000001096 ------------------------------------------------------------------- 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 0.000000234 RMS 0.000000051 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 2.96D-11 DEPred=-1.70D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.87505211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54121 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 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2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 -0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 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0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.881418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984131 6.706141 2 9 0 -2.014573 10.796674 2.824238 3 9 0 2.463415 9.476740 0.054008 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108410 10.875178 5.925185 7 7 0 2.701500 12.489250 4.454481 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699303 5.502497 11 6 0 1.454732 12.114442 4.224616 12 6 0 -0.144500 10.404036 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519661 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016166 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664155 21 6 0 -0.089840 6.417464 10.052388 22 6 0 0.857301 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134223 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033175 28 6 0 1.350294 9.800758 0.738576 29 6 0 0.393819 10.599938 0.128341 30 6 0 -0.749690 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144985 32 1 0 4.024245 11.735314 5.973444 33 1 0 0.793848 12.501169 3.462049 34 1 0 0.850299 7.942213 5.352177 35 1 0 -2.242559 8.956604 4.125286 36 1 0 -2.739558 7.104308 8.979502 37 1 0 -0.985694 6.852004 10.484582 38 1 0 0.697516 5.832672 11.965098 39 1 0 3.163969 4.935000 8.549190 40 1 0 1.454678 5.937269 7.061542 41 1 0 1.972485 8.706367 2.480784 42 1 0 0.542983 10.955984 -0.885295 43 1 0 -1.530229 11.547964 0.425601 44 1 0 -0.974824 11.057147 4.873912 45 1 0 -0.276665 10.078843 6.177621 46 1 0 -0.498252 6.482899 3.650942 47 1 0 -2.273619 6.494575 3.601253 48 1 0 -1.346439 7.412663 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893030 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622066 4.241500 4.795981 0.000000 5 N 5.414148 3.858391 5.491482 2.827692 0.000000 6 N 5.917576 5.159557 6.045857 3.047680 1.349144 7 N 7.604053 5.269142 5.338171 4.416147 2.190412 8 N 2.553796 5.229276 7.394592 2.727142 4.351261 9 N 9.344871 12.619550 13.023932 8.918961 10.073616 10 C 7.198125 5.800810 5.913650 3.990304 2.080797 11 C 6.559100 3.966566 5.036754 3.752924 1.344753 12 C 4.052494 3.005827 5.794334 2.422953 1.442408 13 C 4.016690 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900306 2.441640 3.831594 15 C 3.744795 3.803040 5.648906 2.946741 5.025111 16 C 1.735309 4.200125 7.172808 2.922511 4.250365 17 C 1.714951 6.302186 9.520448 4.940416 5.874495 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134857 7.886119 9.076858 20 C 3.979980 7.583739 9.424504 4.683723 5.987630 21 C 4.700483 8.667654 10.763173 5.996311 6.959427 22 C 6.075093 9.888158 11.540052 6.874732 7.861842 23 C 6.759627 10.151787 11.112555 6.676678 7.915329 24 C 6.290318 9.249860 9.821588 5.529571 7.076194 25 C 4.973019 7.936086 8.907327 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423555 3.626454 2.351176 2.647217 3.572763 28 C 7.602479 4.082177 1.346351 4.033657 4.571955 29 C 7.848390 3.620348 2.355913 4.946492 5.046113 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992792 6.875018 6.525111 4.707906 3.122795 33 H 6.729543 3.346541 4.852770 4.245516 2.133539 34 H 4.077373 4.769268 5.746957 0.978828 3.236109 35 H 2.858917 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214322 10.600180 6.001776 6.792884 37 H 4.426913 8.677551 11.295242 6.500009 7.202536 38 H 6.776696 10.749514 12.580608 7.893525 8.701423 39 H 7.115673 9.692863 9.658483 5.725151 7.416446 40 H 4.911194 7.321493 7.915235 3.567410 5.592552 41 H 6.561701 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365659 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472620 3.844578 6.735667 2.717857 2.046437 46 H 4.221856 4.646646 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475286 4.927549 3.337747 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080905 11.158409 7.616915 0.000000 10 C 1.321595 1.358164 5.708385 9.846279 0.000000 11 C 2.203407 1.322025 5.621239 11.238237 2.086595 12 C 2.430438 3.594993 3.343565 9.958882 3.466709 13 C 3.268513 4.342280 2.936266 9.932650 4.233654 14 C 4.599199 5.839065 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707124 16 C 4.710074 6.397479 1.304278 8.879968 5.967637 17 C 5.995488 8.000929 2.305009 7.760191 7.315957 18 C 5.206146 7.320039 1.376169 6.856137 6.510289 19 C 8.151392 10.288447 6.471241 1.163345 9.003691 20 C 5.573499 7.803286 2.454856 5.389480 6.795814 21 C 6.460443 8.717495 3.724406 4.831534 7.646252 22 C 7.173284 9.427698 4.867728 3.509035 8.248519 23 C 7.104955 9.308395 5.075074 2.592286 8.078905 24 C 6.306503 8.455401 4.238822 3.509326 7.274761 25 C 5.490393 7.664122 2.858258 4.832229 6.592976 26 C 3.957614 4.230525 4.394417 11.253336 4.541635 27 C 4.286469 4.257658 5.157168 11.402653 4.592792 28 C 5.350704 4.781391 6.512092 12.711644 5.402993 29 C 6.051362 5.254558 7.186048 13.809895 6.095209 30 C 5.823452 5.228178 6.663108 13.695450 6.055952 31 C 4.846472 4.735925 5.331370 12.482960 5.329577 32 H 2.100616 2.150656 6.333961 9.546214 1.081664 33 H 3.230938 2.150395 6.103626 12.181236 3.146720 34 H 3.242448 4.990827 1.872160 8.084272 4.356844 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859380 8.892610 3.348997 7.722076 8.169203 37 H 6.822574 9.040800 4.065991 5.637481 8.038260 38 H 7.993625 10.234029 5.828127 3.490047 9.040032 39 H 6.579158 8.605069 4.881075 3.490968 7.419627 40 H 5.108974 7.160991 2.511432 5.648299 6.179029 41 H 4.072606 4.328643 4.902460 10.587071 4.387704 42 H 6.988543 5.960144 8.262370 14.807788 6.902704 43 H 6.628556 5.918228 7.425753 14.614153 6.840091 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527144 4.201040 2.745387 9.134485 3.762454 46 H 5.590974 6.852762 2.959200 9.580331 6.575516 47 H 6.617592 7.836832 3.472902 10.541607 7.684863 48 H 6.029049 6.810065 4.157568 11.271058 6.880218 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324491 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162606 4.732613 4.781331 3.914692 4.691864 18 C 6.619176 4.331637 4.226597 3.661970 4.345316 19 C 10.280050 8.883221 8.850712 8.889016 9.228090 20 C 7.320538 5.299246 5.225585 4.916118 5.463735 21 C 8.294829 6.323212 6.462134 6.129663 6.763792 22 C 9.166003 7.399223 7.522830 7.323896 7.872013 23 C 9.168652 7.597674 7.555120 7.514636 7.902948 24 C 8.297190 6.772478 6.532922 6.569593 6.831158 25 C 7.330994 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494299 5.048773 4.347008 5.135729 5.138230 30 C 4.200960 4.366714 3.844401 4.425721 4.666322 31 C 3.552301 3.092130 2.557080 3.118731 3.625146 32 H 3.131220 4.453972 5.157562 6.595696 7.552468 33 H 1.080664 2.847655 3.526307 4.801460 5.821276 34 H 4.363969 2.663330 1.921356 2.472350 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080993 5.685921 5.840156 4.953272 5.697677 37 H 8.534407 6.468456 6.753674 6.299217 7.052526 38 H 9.997453 8.253895 8.482752 8.257866 8.857809 39 H 8.553819 7.242111 6.880426 7.045115 7.164638 40 H 6.797471 5.117069 4.578747 4.582207 4.736055 41 H 3.863159 3.802518 2.722929 3.875169 3.838198 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728039 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210843 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500747 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451252 2.424114 23 C 6.314508 5.205652 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850546 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419260 7.308579 28 C 6.129118 8.515602 7.875303 11.751337 8.693167 29 C 6.577128 8.977049 8.524011 12.809452 9.495016 30 C 5.864772 8.201851 7.933825 12.641744 9.044876 31 C 4.513986 6.830118 6.574570 11.406489 7.713096 32 H 6.758228 7.926044 7.030344 8.799375 7.104482 33 H 5.676930 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020925 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026863 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048569 9.603979 13.824588 10.567638 43 H 6.510055 8.765633 8.639022 13.542157 9.826065 44 H 3.359455 5.080235 4.953286 9.799769 6.063458 45 H 2.558979 3.872416 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421028 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999713 8.949288 7.849510 6.649635 27 C 8.627081 9.520708 9.268768 8.057579 6.989302 28 C 10.013379 10.905017 10.627660 9.395690 8.354502 29 C 10.780246 11.773020 11.622376 10.444196 9.319618 30 C 10.267454 11.363583 11.376929 10.291425 9.073734 31 C 8.911875 10.034648 10.110801 9.076652 7.824027 32 H 7.864033 8.295927 8.019445 7.269369 6.781773 33 H 9.012488 9.970222 10.029840 9.139207 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470925 35 H 6.797938 8.064088 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174439 8.951738 8.568081 7.305829 6.341273 42 H 11.858817 12.839132 12.658988 11.460999 10.359974 43 H 11.003262 12.152270 12.248428 11.207981 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861760 46 H 6.414795 7.393734 7.255765 6.089315 4.861987 47 H 6.811165 7.960486 8.092408 7.110135 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507766 5.412811 6.188405 6.973830 7.048263 33 H 3.029094 3.507969 3.875456 3.858538 3.417124 34 H 3.192600 3.612335 4.998949 5.878803 5.632112 35 H 2.761831 4.048047 5.009091 5.062272 4.101935 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272376 9.073472 10.446848 11.099630 10.461880 38 H 9.975328 10.539747 11.925042 12.764320 12.310587 39 H 8.075401 8.097077 9.379270 10.520263 10.510319 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383503 2.165428 1.084907 44 H 2.739271 3.977382 4.907717 4.960107 4.030724 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491312 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207615 3.966972 4.283603 3.886038 31 32 33 34 35 31 C 0.000000 32 H 6.364388 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984729 4.935570 0.000000 35 H 2.822148 7.099982 4.714190 3.478508 0.000000 36 H 7.829288 8.731072 8.488425 5.171716 5.219332 37 H 9.082420 8.324456 9.186720 5.558868 6.815402 38 H 10.966866 9.044790 10.806479 6.942927 8.936758 39 H 9.374396 7.322486 9.420371 4.961582 8.060693 40 H 7.073841 6.434590 7.515173 2.703147 5.604243 41 H 3.371245 5.057956 4.092993 3.176182 4.531401 42 H 3.392061 7.731031 4.620598 6.934213 6.071464 43 H 2.137768 7.852761 3.940806 6.552824 4.572770 44 H 2.797189 5.163291 2.684540 3.641789 2.565126 45 H 4.096348 4.613395 3.793151 2.552762 3.055526 46 H 4.260150 7.309915 6.158310 2.615796 3.063792 47 H 4.433394 8.529697 6.745955 3.862674 2.517371 48 H 3.079700 7.765085 5.621470 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304180 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991791 7.243507 5.377674 42 H 11.087141 12.184154 13.834912 11.494839 9.443035 43 H 9.714822 11.114480 13.068565 11.478653 9.188323 44 H 5.966162 7.011631 8.965310 8.253361 6.074649 45 H 4.771188 5.428180 7.243887 6.627324 4.575096 46 H 5.814048 6.860939 8.424835 6.308779 3.967851 47 H 5.432718 7.011899 8.900542 7.515432 5.117068 48 H 6.732093 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956713 4.509639 0.000000 45 H 4.539710 7.164215 6.067575 1.773178 0.000000 46 H 3.523865 6.455238 6.092839 4.758836 4.400457 47 H 4.916999 6.925788 6.014494 4.911577 4.844839 48 H 3.563060 5.188498 4.586299 4.420278 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717809700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173750323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000023 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 3.00D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2836 2429. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000208 -0.000002992 -0.000001899 2 9 -0.000000570 -0.000001558 -0.000000852 3 9 0.000002009 0.000002655 0.000001368 4 8 0.000000612 0.000000691 0.000000559 5 7 -0.000001931 0.000000363 0.000000930 6 7 -0.000002524 0.000001632 0.000001443 7 7 -0.000002731 0.000002193 0.000002133 8 7 0.000000568 -0.000000879 -0.000000670 9 7 0.000000177 0.000001940 0.000001278 10 6 -0.000002657 0.000002303 0.000001615 11 6 -0.000002286 0.000001236 0.000001048 12 6 -0.000001395 -0.000000218 0.000000082 13 6 0.000000031 -0.000000266 -0.000000066 14 6 0.000000784 -0.000001278 -0.000001001 15 6 0.000002288 -0.000001262 -0.000001260 16 6 0.000000387 -0.000001528 -0.000001059 17 6 -0.000000310 -0.000002598 -0.000001475 18 6 -0.000000070 -0.000001367 -0.000000968 19 6 -0.000000035 0.000001426 0.000000765 20 6 0.000000027 -0.000000689 -0.000000507 21 6 -0.000000665 -0.000001126 -0.000000405 22 6 -0.000000811 -0.000000332 -0.000000100 23 6 0.000000223 0.000000638 0.000000370 24 6 0.000000835 0.000001076 0.000000590 25 6 0.000000802 0.000000421 0.000000116 26 6 0.000000510 0.000000164 -0.000000029 27 6 0.000001081 0.000001280 0.000000649 28 6 0.000001683 0.000001569 0.000000559 29 6 0.000001058 0.000000867 0.000000426 30 6 0.000000377 -0.000000183 -0.000000205 31 6 0.000000302 -0.000000576 -0.000000453 32 1 -0.000003043 0.000003019 0.000002509 33 1 -0.000002337 0.000000697 0.000000813 34 1 0.000000473 0.000000582 0.000000038 35 1 0.000000387 -0.000001985 -0.000001315 36 1 -0.000000758 -0.000003136 -0.000001908 37 1 -0.000001300 -0.000001917 -0.000000971 38 1 -0.000001242 -0.000000704 -0.000000226 39 1 0.000001369 0.000001938 0.000000963 40 1 0.000001340 0.000000692 0.000000221 41 1 0.000001467 0.000001849 0.000000909 42 1 0.000001384 0.000001159 0.000000462 43 1 0.000000181 -0.000000805 -0.000000545 44 1 -0.000001814 -0.000001025 -0.000000253 45 1 -0.000001702 -0.000000703 -0.000000142 46 1 0.000002702 -0.000000421 -0.000000758 47 1 0.000002738 -0.000001891 -0.000001709 48 1 0.000002592 -0.000000953 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 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 0.000000227 RMS 0.000000050 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= -5.41D-11 DEPred=-1.88D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.54163968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54121 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 -0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 -0.00000 1.85053 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A5 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A6 1.78640 0.00000 0.00000 0.00000 0.00000 1.78640 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96127 -0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A17 1.86635 0.00000 0.00000 -0.00000 -0.00000 1.86635 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A24 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A25 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93972 0.00000 0.00000 0.00000 0.00000 1.93972 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A34 1.92882 -0.00000 0.00000 -0.00000 -0.00000 1.92882 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A41 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14540 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 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 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A56 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A59 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A60 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08252 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A72 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13571 -0.00000 0.00000 -0.00000 -0.00000 2.13571 A75 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A78 2.08232 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A79 2.11931 0.00000 0.00000 -0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08327 -0.00000 0.00000 -0.00000 -0.00000 2.08327 A82 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D5 1.28342 0.00000 0.00000 -0.00000 -0.00000 1.28341 D6 -0.82699 -0.00000 0.00000 -0.00000 -0.00000 -0.82699 D7 -2.93415 0.00000 0.00000 0.00000 0.00000 -2.93415 D8 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D9 3.06135 -0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D11 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D12 -3.05381 -0.00000 0.00000 -0.00000 -0.00000 -3.05381 D13 0.09596 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55479 -0.00000 0.00000 -0.00002 -0.00002 -1.55481 D15 2.58894 -0.00000 0.00000 -0.00003 -0.00003 2.58891 D16 0.54003 -0.00000 0.00000 -0.00003 -0.00003 0.54000 D17 1.47930 -0.00000 0.00000 -0.00002 -0.00002 1.47928 D18 -0.66016 -0.00000 0.00000 -0.00002 -0.00002 -0.66018 D19 -2.70907 -0.00000 0.00000 -0.00002 -0.00002 -2.70909 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D26 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 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 0.00012 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.168040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995479 7.984127 6.706137 2 9 0 -2.014575 10.796684 2.824240 3 9 0 2.463394 9.476725 0.053991 4 8 0 1.049183 8.394204 4.507035 5 7 0 1.083143 11.159722 5.095715 6 7 0 2.108397 10.875175 5.925219 7 7 0 2.701533 12.489219 4.454503 8 7 0 -0.529407 7.361513 6.476528 9 7 0 3.815047 4.264655 11.912758 10 6 0 3.051158 11.699284 5.502536 11 6 0 1.454766 12.114418 4.224617 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167639 4.204675 14 6 0 -1.387674 8.321926 4.372470 15 6 0 -1.376578 7.099664 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201431 7.296644 8.061834 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016172 4.736829 11.211174 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089850 6.417444 10.052384 22 6 0 0.857292 5.853075 10.892010 23 6 0 2.034609 5.316329 10.349438 24 6 0 2.251969 5.351362 8.964670 25 6 0 1.295252 5.915037 8.134225 26 6 0 0.062670 9.644585 2.768708 27 6 0 1.203443 9.323684 2.033164 28 6 0 1.350279 9.800750 0.738564 29 6 0 0.393804 10.599931 0.128332 30 6 0 -0.749701 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735292 5.973504 33 1 0 0.793901 12.501140 3.462030 34 1 0 0.850296 7.942220 5.352173 35 1 0 -2.242561 8.956609 4.125286 36 1 0 -2.739561 7.104299 8.979496 37 1 0 -0.985715 6.851962 10.484577 38 1 0 0.697497 5.832637 11.965093 39 1 0 3.163997 4.935056 8.549195 40 1 0 1.454704 5.937317 7.061546 41 1 0 1.972474 8.706361 2.480771 42 1 0 0.542964 10.955975 -0.885306 43 1 0 -1.530239 11.547967 0.425599 44 1 0 -0.974817 11.057159 4.873905 45 1 0 -0.276674 10.078846 6.177615 46 1 0 -0.498257 6.482903 3.650939 47 1 0 -2.273625 6.494581 3.601255 48 1 0 -1.346447 7.412667 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893033 0.000000 3 F 8.733739 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414150 3.858400 5.491499 2.827682 0.000000 6 N 5.917562 5.159566 6.045908 3.047687 1.349144 7 N 7.604055 5.269165 5.338196 4.416126 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351247 9 N 9.344872 12.619550 13.023940 8.918964 10.073596 10 C 7.198115 5.800828 5.913703 3.990298 2.080796 11 C 6.559111 3.966586 5.036753 3.752899 1.344753 12 C 4.052500 3.005824 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900301 2.441639 3.831593 15 C 3.744790 3.803043 5.648896 2.946743 5.025110 16 C 1.735309 4.200126 7.172804 2.922510 4.250359 17 C 1.714952 6.302189 9.520447 4.940417 5.874492 18 C 2.541750 6.310325 8.754661 4.026180 5.293005 19 C 8.184145 11.505255 12.134863 7.886121 9.076838 20 C 3.979980 7.583739 9.424506 4.683724 5.987616 21 C 4.700482 8.667662 10.763183 5.996321 6.959430 22 C 6.075092 9.888164 11.540063 6.874741 7.861841 23 C 6.759628 10.151787 11.112559 6.676679 7.915310 24 C 6.290320 9.249854 9.821584 5.529565 7.076158 25 C 4.973021 7.936080 8.907321 4.400378 6.065002 26 C 5.254783 2.375997 3.627857 2.357635 2.958372 27 C 6.423553 3.626454 2.351176 2.647218 3.572776 28 C 7.602478 4.082177 1.346350 4.033659 4.571973 29 C 7.848388 3.620348 2.355913 4.946493 5.046132 30 C 6.926493 2.346925 3.614112 4.796913 4.628851 31 C 5.593852 1.355670 4.073099 3.684500 3.622595 32 H 7.992775 6.875037 6.525182 4.707905 3.122795 33 H 6.729565 3.346564 4.852734 4.245483 2.133539 34 H 4.077372 4.769265 5.746958 0.978828 3.236094 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792883 37 H 4.426912 8.677565 11.295258 6.500025 7.202555 38 H 6.776694 10.749524 12.580625 7.893537 8.701431 39 H 7.115675 9.692852 9.658473 5.725137 7.416397 40 H 4.911198 7.321482 7.915219 3.567389 5.592500 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008820 43 H 7.368382 2.559783 4.514116 5.766954 5.365677 44 H 4.108975 2.313022 6.127859 3.364892 2.072418 45 H 3.472620 3.844570 6.735674 2.717858 2.046436 46 H 4.221851 4.646650 5.538265 2.603948 5.144010 47 H 3.518539 4.379377 6.626886 3.933199 5.938421 48 H 4.646038 3.475290 4.927538 3.337750 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428067 6.389126 0.000000 9 N 9.080873 11.158358 7.616916 0.000000 10 C 1.321595 1.358164 5.708359 9.846227 0.000000 11 C 2.203407 1.322025 5.621224 11.238204 2.086595 12 C 2.430437 3.594993 3.343563 9.958881 3.466709 13 C 3.268523 4.342277 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690942 15 C 5.704372 6.833217 3.156387 10.327393 6.707127 16 C 4.710060 6.397470 1.304278 8.879969 5.967622 17 C 5.995467 8.000921 2.305009 7.760192 7.315937 18 C 5.206122 7.320019 1.376169 6.856138 6.510261 19 C 8.151360 10.288399 6.471241 1.163345 9.003640 20 C 5.573470 7.803256 2.454857 5.389481 6.795778 21 C 6.460429 8.717485 3.724409 4.831534 7.646233 22 C 7.173267 9.427679 4.867730 3.509034 8.248493 23 C 7.104923 9.308351 5.075075 2.592286 8.078858 24 C 6.306456 8.455336 4.238822 3.509326 7.274695 25 C 5.490345 7.664062 2.858257 4.832229 6.592913 26 C 3.957639 4.230537 4.394417 11.253339 4.541658 27 C 4.286508 4.257671 5.157166 11.402659 4.592827 28 C 5.350750 4.781418 6.512091 12.711650 5.403041 29 C 6.051403 5.254595 7.186047 13.809900 6.095258 30 C 5.823484 5.228215 6.663107 13.695453 6.055992 31 C 4.846495 4.735951 5.331369 12.482962 5.329605 32 H 2.100616 2.150656 6.333931 9.546148 1.081663 33 H 3.230938 2.150396 6.103614 12.181208 3.146720 34 H 3.242441 4.990800 1.872158 8.084276 4.356826 35 H 5.084436 6.085374 3.317765 10.924915 6.119031 36 H 6.859359 8.892605 3.348997 7.722078 8.169183 37 H 6.822574 9.040810 4.065995 5.637479 8.038258 38 H 7.993616 10.234022 5.828130 3.490046 9.040017 39 H 6.579100 8.604984 4.881073 3.490969 7.419545 40 H 5.108913 7.160913 2.511429 5.648299 6.178951 41 H 4.072647 4.328644 4.902458 10.587077 4.387734 42 H 6.988587 5.960185 8.262368 14.807793 6.902758 43 H 6.628585 5.918270 7.425753 14.614156 6.840131 44 H 3.262605 3.967650 4.052726 10.891573 4.125043 45 H 2.527134 4.201039 2.745382 9.134488 3.762447 46 H 5.590980 6.852752 2.959203 9.580338 6.575515 47 H 6.617592 7.836830 3.472904 10.541612 7.684863 48 H 6.029063 6.810070 4.157570 11.271065 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324483 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811073 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162609 4.732620 4.781334 3.914692 4.691861 18 C 6.619166 4.331639 4.226599 3.661971 4.345315 19 C 10.280019 8.883220 8.850714 8.889018 9.228095 20 C 7.320521 5.299247 5.225587 4.916120 5.463737 21 C 8.294831 6.323227 6.462144 6.129667 6.763791 22 C 9.165998 7.399235 7.522839 7.323899 7.872013 23 C 9.168624 7.597674 7.555122 7.514638 7.902953 24 C 8.297142 6.772465 6.532917 6.569593 6.831165 25 C 7.330949 5.582335 5.284274 5.209799 5.523562 26 C 3.187111 2.502820 1.520209 2.534754 3.001413 27 C 3.557222 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784201 4.697723 29 C 4.494314 5.048777 4.347008 5.135726 5.138225 30 C 4.200981 4.366716 3.844401 4.425720 4.666319 31 C 3.552317 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157569 6.595695 7.552472 33 H 1.080664 2.847656 3.526292 4.801459 5.821267 34 H 4.363944 2.663326 1.921355 2.472348 3.049196 35 H 4.863317 2.745128 2.170149 1.093048 2.158218 36 H 8.080999 5.685928 5.840159 4.953271 5.697672 37 H 8.534430 6.468482 6.753690 6.299223 7.052523 38 H 9.997460 8.253914 8.482765 8.257870 8.857808 39 H 8.553753 7.242089 6.880415 7.045114 7.164648 40 H 6.797407 5.117042 4.578731 4.582205 4.736067 41 H 3.863143 3.802523 2.722930 3.875166 3.838191 42 H 5.318335 6.093921 5.431328 6.189490 6.109569 43 H 4.864531 5.049448 4.694522 5.099555 5.379721 44 H 2.728048 1.090511 2.193498 2.811297 4.225935 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988103 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768986 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716934 3.032169 2.500748 3.716804 1.403197 22 C 5.971903 4.410166 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830120 6.574571 11.406491 7.713098 32 H 6.758209 7.926014 7.030308 8.799311 7.104435 33 H 5.676931 7.564192 7.156227 11.192508 8.008396 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215510 6.611638 2.942251 37 H 4.824480 2.746887 2.727967 4.584411 2.163205 38 H 6.862393 5.077649 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026868 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639023 13.542159 9.826066 44 H 3.359464 5.080251 4.953296 9.799772 6.063466 45 H 2.558973 3.872418 3.486080 8.044668 4.415516 46 H 2.756285 4.797809 4.168873 8.518048 5.050299 47 H 2.702954 4.532691 4.421026 9.433054 5.596886 48 H 3.435156 5.726854 5.396925 10.189365 6.502844 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968038 8.999722 8.949291 7.849505 6.649628 27 C 8.627092 9.520719 9.268772 8.057575 6.989295 28 C 10.013389 10.905028 10.627664 9.395686 8.354496 29 C 10.780256 11.773030 11.622379 10.444191 9.319612 30 C 10.267463 11.363592 11.376932 10.291421 9.073729 31 C 8.911884 10.034657 10.110802 9.076647 7.824021 32 H 7.864001 8.295887 8.019384 7.269290 6.781701 33 H 9.012499 9.970225 10.029818 9.139165 8.090582 34 H 5.029990 5.920673 5.768063 4.661262 3.470918 35 H 6.797942 8.064091 8.383668 7.524509 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174450 8.951749 8.568085 7.305824 6.341266 42 H 11.858826 12.839141 12.658992 11.460995 10.359968 43 H 11.003271 12.152278 12.248430 11.207977 9.956717 44 H 7.009048 8.164355 8.485001 7.726748 6.498024 45 H 5.334285 6.431838 6.740008 6.042418 4.861747 46 H 6.414794 7.393735 7.255770 6.089324 4.861996 47 H 6.811159 7.960482 8.092412 7.110145 5.798325 48 H 7.818127 8.910503 8.888991 7.764526 6.488358 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507795 5.412857 6.188466 6.973890 7.048310 33 H 3.029076 3.507935 3.875427 3.858525 3.417128 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009087 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199508 37 H 8.272393 9.073488 10.446865 11.099646 10.461896 38 H 9.975341 10.539762 11.925057 12.764334 12.310600 39 H 8.075390 8.097066 9.379259 10.520252 10.510309 40 H 5.840381 6.067555 7.410608 8.422288 8.265234 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465142 5.683977 6.108592 5.413742 46 H 3.330046 3.685514 4.786138 5.491307 5.257801 47 H 4.009231 4.748972 5.679650 6.002522 5.433622 48 H 2.665099 3.207608 3.966964 4.283596 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364421 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984713 4.935542 0.000000 35 H 2.822147 7.099984 4.714203 3.478506 0.000000 36 H 7.829290 8.731041 8.488444 5.171716 5.219331 37 H 9.082436 8.324442 9.186752 5.558882 6.815408 38 H 10.966878 9.044761 10.806493 6.942938 8.936762 39 H 9.374386 7.322391 9.420309 4.961572 8.060690 40 H 7.073827 6.434506 7.515114 2.703128 5.604240 41 H 3.371245 5.057999 4.092952 3.176184 4.531398 42 H 3.392061 7.731099 4.620588 6.934213 6.071461 43 H 2.137768 7.852807 3.940823 6.552823 4.572770 44 H 2.797187 5.163289 2.684556 3.641789 2.565134 45 H 4.096345 4.613386 3.793157 2.552761 3.055517 46 H 4.260151 7.309917 6.158290 2.615799 3.063792 47 H 4.433394 8.529696 6.745951 3.862675 2.517371 48 H 3.079701 7.765100 5.621460 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726973 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757334 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732158 9.991807 7.243496 5.377656 42 H 11.087140 12.184170 13.834927 11.494828 9.443021 43 H 9.714824 11.114495 13.068578 11.478643 9.188311 44 H 5.966179 7.011664 8.965334 8.253344 6.074630 45 H 4.771192 5.428208 7.243908 6.627306 4.575070 46 H 5.814043 6.860935 8.424834 6.308791 3.967866 47 H 5.432709 7.011887 8.900535 7.515448 5.117088 48 H 6.732088 8.111672 9.907497 8.018163 5.634700 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956711 4.509636 0.000000 45 H 4.539718 7.164218 6.067573 1.773178 0.000000 46 H 3.523857 6.455232 6.092838 4.758842 4.400455 47 H 4.916991 6.925780 6.014493 4.911585 4.844833 48 H 3.563052 5.188491 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327117 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716491208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172432261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000018 -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 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000217 -0.000003035 -0.000001873 2 9 -0.000000456 -0.000001606 -0.000000973 3 9 0.000002194 0.000002631 0.000001249 4 8 0.000000639 0.000000809 0.000000213 5 7 -0.000002095 0.000001010 0.000000714 6 7 -0.000002021 0.000001214 0.000001265 7 7 -0.000002961 0.000002124 0.000001738 8 7 0.000000349 -0.000000911 -0.000000627 9 7 0.000000088 0.000001962 0.000001191 10 6 -0.000002751 0.000002319 0.000002188 11 6 -0.000002435 0.000001078 0.000001180 12 6 -0.000001459 -0.000000466 -0.000000006 13 6 0.000000200 -0.000000095 -0.000000175 14 6 0.000000749 -0.000001303 -0.000000934 15 6 0.000002300 -0.000001053 -0.000001061 16 6 0.000000331 -0.000001689 -0.000001138 17 6 -0.000000395 -0.000002518 -0.000001641 18 6 0.000000075 -0.000001412 -0.000000810 19 6 0.000000187 0.000001364 0.000000928 20 6 0.000000027 -0.000000677 -0.000000404 21 6 -0.000000712 -0.000001031 -0.000000666 22 6 -0.000000567 -0.000000439 -0.000000152 23 6 -0.000000035 0.000000723 0.000000465 24 6 0.000000762 0.000001087 0.000000521 25 6 0.000000733 0.000000388 0.000000123 26 6 0.000000509 0.000000202 0.000000070 27 6 0.000001247 0.000001255 0.000000553 28 6 0.000001305 0.000001613 0.000000880 29 6 0.000001179 0.000000874 0.000000303 30 6 0.000000515 -0.000000228 -0.000000224 31 6 0.000000054 -0.000000492 -0.000000307 32 1 -0.000002960 0.000003065 0.000002493 33 1 -0.000002248 0.000000689 0.000000926 34 1 0.000000603 0.000000359 0.000000304 35 1 0.000000333 -0.000001976 -0.000001334 36 1 -0.000000660 -0.000003160 -0.000001860 37 1 -0.000001302 -0.000001876 -0.000000971 38 1 -0.000001229 -0.000000687 -0.000000219 39 1 0.000001372 0.000001907 0.000000984 40 1 0.000001317 0.000000705 0.000000194 41 1 0.000001448 0.000001849 0.000000920 42 1 0.000001358 0.000001156 0.000000510 43 1 0.000000140 -0.000000803 -0.000000540 44 1 -0.000001839 -0.000001018 -0.000000362 45 1 -0.000001708 -0.000000578 -0.000000044 46 1 0.000002715 -0.000000430 -0.000000770 47 1 0.000002718 -0.000001949 -0.000001734 48 1 0.000002601 -0.000000952 -0.000001088 ------------------------------------------------------------------- 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 0.000000188 RMS 0.000000042 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -7.28D-12 DEPred=-1.17D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.90559593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 -0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 -0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 0.00000 0.00000 1.96127 A9 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 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 0.000022 0.000004 NO Predicted change in Energy=-1.056718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995477 7.984132 6.706141 2 9 0 -2.014573 10.796675 2.824239 3 9 0 2.463414 9.476739 0.054007 4 8 0 1.049185 8.394199 4.507039 5 7 0 1.083135 11.159730 5.095708 6 7 0 2.108409 10.875179 5.925187 7 7 0 2.701500 12.489250 4.454482 8 7 0 -0.529409 7.361505 6.476529 9 7 0 3.815040 4.264637 11.912756 10 6 0 3.051153 11.699304 5.502498 11 6 0 1.454732 12.114441 4.224616 12 6 0 -0.144500 10.404037 5.144510 13 6 0 -0.084153 9.167634 4.204679 14 6 0 -1.387672 8.321921 4.372472 15 6 0 -1.376573 7.099659 3.447253 16 6 0 -1.519660 7.874142 5.799959 17 6 0 -2.201430 7.296649 8.061838 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016165 4.736815 11.211173 20 6 0 0.111803 6.450758 8.664154 21 6 0 -0.089841 6.417464 10.052388 22 6 0 0.857300 5.853091 10.892013 23 6 0 2.034604 5.316318 10.349438 24 6 0 2.251952 5.351327 8.964667 25 6 0 1.295236 5.915006 8.134224 26 6 0 0.062676 9.644583 2.768713 27 6 0 1.203454 9.323688 2.033174 28 6 0 1.350293 9.800758 0.738575 29 6 0 0.393818 10.599937 0.128341 30 6 0 -0.749691 10.926431 0.851603 31 6 0 -0.894276 10.448267 2.144984 32 1 0 4.024244 11.735314 5.973447 33 1 0 0.793849 12.501168 3.462048 34 1 0 0.850299 7.942213 5.352176 35 1 0 -2.242558 8.956604 4.125285 36 1 0 -2.739558 7.104309 8.979502 37 1 0 -0.985694 6.852003 10.484582 38 1 0 0.697515 5.832671 11.965098 39 1 0 3.163969 4.935000 8.549190 40 1 0 1.454678 5.937270 7.061542 41 1 0 1.972485 8.706367 2.480783 42 1 0 0.542982 10.955984 -0.885295 43 1 0 -1.530230 11.547964 0.425601 44 1 0 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6.302186 9.520448 4.940416 5.874494 18 C 2.541750 6.310323 8.754661 4.026179 5.293015 19 C 8.184145 11.505255 12.134858 7.886120 9.076858 20 C 3.979980 7.583738 9.424505 4.683723 5.987630 21 C 4.700483 8.667654 10.763173 5.996312 6.959427 22 C 6.075093 9.888158 11.540053 6.874732 7.861842 23 C 6.759627 10.151787 11.112556 6.676678 7.915329 24 C 6.290318 9.249860 9.821589 5.529572 7.076193 25 C 4.973019 7.936086 8.907328 4.400387 6.065038 26 C 5.254782 2.375997 3.627857 2.357634 2.958363 27 C 6.423554 3.626454 2.351176 2.647217 3.572764 28 C 7.602479 4.082177 1.346351 4.033657 4.571956 29 C 7.848389 3.620348 2.355913 4.946492 5.046114 30 C 6.926492 2.346925 3.614112 4.796912 4.628834 31 C 5.593850 1.355670 4.073099 3.684499 3.622582 32 H 7.992790 6.875018 6.525115 4.707906 3.122795 33 H 6.729543 3.346541 4.852768 4.245515 2.133539 34 H 4.077372 4.769267 5.746957 0.978828 3.236109 35 H 2.858916 2.265074 6.244360 3.361192 4.105572 36 H 2.451072 7.214321 10.600179 6.001776 6.792884 37 H 4.426913 8.677551 11.295242 6.500009 7.202536 38 H 6.776696 10.749515 12.580609 7.893525 8.701423 39 H 7.115673 9.692863 9.658484 5.725151 7.416445 40 H 4.911195 7.321493 7.915235 3.567410 5.592552 41 H 6.561700 4.514862 2.593015 2.248476 3.694288 42 H 8.887210 4.508559 2.599714 5.991348 6.008800 43 H 7.368381 2.559783 4.514116 5.766953 5.365660 44 H 4.108957 2.313025 6.127859 3.364893 2.072417 45 H 3.472620 3.844578 6.735667 2.717857 2.046437 46 H 4.221856 4.646647 5.538275 2.603945 5.144014 47 H 3.518548 4.379374 6.626896 3.933198 5.938422 48 H 4.646043 3.475287 4.927548 3.337747 5.216156 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428088 6.389148 0.000000 9 N 9.080905 11.158408 7.616915 0.000000 10 C 1.321595 1.358164 5.708384 9.846278 0.000000 11 C 2.203407 1.322025 5.621239 11.238237 2.086595 12 C 2.430438 3.594992 3.343565 9.958883 3.466709 13 C 3.268514 4.342280 2.936266 9.932651 4.233654 14 C 4.599199 5.839066 2.466996 10.019264 5.690944 15 C 5.704367 6.833219 3.156385 10.327388 6.707125 16 C 4.710073 6.397478 1.304278 8.879968 5.967636 17 C 5.995487 8.000928 2.305009 7.760191 7.315956 18 C 5.206145 7.320038 1.376169 6.856137 6.510288 19 C 8.151392 10.288447 6.471241 1.163345 9.003690 20 C 5.573498 7.803285 2.454856 5.389480 6.795814 21 C 6.460442 8.717495 3.724406 4.831534 7.646252 22 C 7.173284 9.427698 4.867728 3.509034 8.248519 23 C 7.104955 9.308394 5.075074 2.592286 8.078905 24 C 6.306503 8.455401 4.238822 3.509326 7.274760 25 C 5.490392 7.664121 2.858258 4.832229 6.592975 26 C 3.957615 4.230525 4.394417 11.253336 4.541636 27 C 4.286471 4.257659 5.157168 11.402654 4.592794 28 C 5.350706 4.781393 6.512092 12.711645 5.402996 29 C 6.051364 5.254560 7.186048 13.809896 6.095212 30 C 5.823454 5.228180 6.663108 13.695451 6.055954 31 C 4.846473 4.735926 5.331370 12.482960 5.329578 32 H 2.100616 2.150656 6.333960 9.546213 1.081664 33 H 3.230938 2.150396 6.103625 12.181236 3.146720 34 H 3.242448 4.990826 1.872160 8.084273 4.356844 35 H 5.084436 6.085366 3.317765 10.924914 6.119028 36 H 6.859379 8.892609 3.348997 7.722076 8.169202 37 H 6.822573 9.040800 4.065991 5.637480 8.038259 38 H 7.993624 10.234029 5.828127 3.490047 9.040032 39 H 6.579158 8.605068 4.881075 3.490968 7.419627 40 H 5.108974 7.160990 2.511432 5.648299 6.179028 41 H 4.072608 4.328644 4.902460 10.587072 4.387706 42 H 6.988545 5.960146 8.262370 14.807789 6.902707 43 H 6.628558 5.918230 7.425753 14.614154 6.840092 44 H 3.262609 3.967644 4.052721 10.891571 4.125043 45 H 2.527143 4.201040 2.745387 9.134485 3.762453 46 H 5.590974 6.852762 2.959199 9.580331 6.575516 47 H 6.617592 7.836832 3.472902 10.541606 7.684864 48 H 6.029050 6.810066 4.157568 11.271058 6.880219 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324490 1.554225 0.000000 14 C 4.741765 2.544941 1.562865 0.000000 15 C 5.811078 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953142 2.505738 1.501881 2.481033 17 C 7.162605 4.732613 4.781331 3.914692 4.691865 18 C 6.619175 4.331637 4.226597 3.661970 4.345315 19 C 10.280050 8.883221 8.850712 8.889016 9.228090 20 C 7.320538 5.299246 5.225586 4.916118 5.463735 21 C 8.294829 6.323213 6.462134 6.129663 6.763791 22 C 9.166003 7.399224 7.522831 7.323896 7.872012 23 C 9.168652 7.597674 7.555120 7.514636 7.902948 24 C 8.297189 6.772478 6.532923 6.569593 6.831158 25 C 7.330993 5.582349 5.284281 5.209800 5.523555 26 C 3.187111 2.502818 1.520209 2.534755 3.001415 27 C 3.557227 3.558727 2.529371 3.631774 3.688152 28 C 4.185274 4.691546 3.804255 4.784205 4.697730 29 C 4.494300 5.048773 4.347008 5.135729 5.138230 30 C 4.200960 4.366715 3.844401 4.425721 4.666322 31 C 3.552301 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157563 6.595697 7.552469 33 H 1.080664 2.847655 3.526306 4.801459 5.821276 34 H 4.363968 2.663330 1.921356 2.472349 3.049195 35 H 4.863308 2.745128 2.170150 1.093048 2.158217 36 H 8.080992 5.685920 5.840156 4.953272 5.697677 37 H 8.534408 6.468456 6.753674 6.299218 7.052526 38 H 9.997453 8.253896 8.482753 8.257866 8.857809 39 H 8.553818 7.242111 6.880427 7.045115 7.164638 40 H 6.797470 5.117069 4.578748 4.582207 4.736055 41 H 3.863158 3.802518 2.722929 3.875169 3.838197 42 H 5.318318 6.093917 5.431328 6.189493 6.109575 43 H 4.864505 5.049447 4.694522 5.099555 5.379722 44 H 2.728040 1.090511 2.193497 2.811290 4.225929 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988115 4.210844 2.772347 2.166489 1.092396 47 H 6.772893 4.711547 3.507582 2.172297 1.092948 48 H 5.768988 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692798 0.000000 20 C 3.590447 2.535619 1.466764 4.226136 0.000000 21 C 4.716932 3.032171 2.500748 3.716805 1.403196 22 C 5.971901 4.410168 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428942 2.797195 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148571 3.760432 2.481915 3.717170 1.402986 26 C 3.850545 6.217406 5.715645 10.202177 6.705159 27 C 4.868799 7.214355 6.516002 10.419261 7.308579 28 C 6.129118 8.515602 7.875303 11.751338 8.693168 29 C 6.577128 8.977049 8.524010 12.809453 9.495017 30 C 5.864772 8.201850 7.933824 12.641745 9.044876 31 C 4.513986 6.830118 6.574570 11.406490 7.713096 32 H 6.758227 7.926042 7.030342 8.799375 7.104481 33 H 5.676929 7.564178 7.156228 11.192534 8.008406 34 H 2.412851 4.131836 3.108617 7.020926 3.706618 35 H 2.121046 4.272422 4.332254 9.781135 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824477 2.746891 2.727967 4.584412 2.163205 38 H 6.862391 5.077652 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673439 3.409758 40 H 3.766929 4.026864 2.681370 4.593340 2.152986 41 H 4.889234 7.110348 6.236387 9.647089 6.839883 42 H 7.644924 10.048568 9.603979 13.824589 10.567638 43 H 6.510054 8.765632 8.639021 13.542158 9.826065 44 H 3.359454 5.080234 4.953285 9.799769 6.063458 45 H 2.558979 3.872415 3.486079 8.044666 4.415514 46 H 2.756285 4.797813 4.168873 8.518042 5.050297 47 H 2.702955 4.532698 4.421027 9.433049 5.596885 48 H 3.435156 5.726857 5.396925 10.189359 6.502842 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968028 8.999714 8.949289 7.849511 6.649635 27 C 8.627082 9.520709 9.268769 8.057580 6.989302 28 C 10.013379 10.905018 10.627660 9.395691 8.354502 29 C 10.780247 11.773021 11.622377 10.444196 9.319619 30 C 10.267455 11.363584 11.376930 10.291426 9.073735 31 C 8.911875 10.034649 10.110801 9.076652 7.824027 32 H 7.864031 8.295926 8.019444 7.269368 6.781772 33 H 9.012488 9.970223 10.029840 9.139207 8.090621 34 H 5.029981 5.920665 5.768061 4.661267 3.470926 35 H 6.797939 8.064089 8.383667 7.524510 6.151332 36 H 2.940041 4.261530 5.278850 5.290400 4.290512 37 H 1.085435 2.135522 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174440 8.951738 8.568082 7.305830 6.341274 42 H 11.858817 12.839132 12.658989 11.461000 10.359974 43 H 11.003262 12.152270 12.248428 11.207982 9.956723 44 H 7.009028 8.164339 8.484997 7.726755 6.498032 45 H 5.334269 6.431824 6.740005 6.042428 4.861759 46 H 6.414794 7.393733 7.255764 6.089314 4.861987 47 H 6.811165 7.960486 8.092408 7.110134 5.798314 48 H 7.818127 8.910502 8.888986 7.764519 6.488351 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507768 5.412814 6.188409 6.973832 7.048265 33 H 3.029093 3.507968 3.875455 3.858537 3.417124 34 H 3.192600 3.612336 4.998950 5.878803 5.632111 35 H 2.761830 4.048046 5.009090 5.062272 4.101934 36 H 7.271822 8.290021 9.587001 10.019008 9.199507 37 H 8.272377 9.073472 10.446848 11.099631 10.461880 38 H 9.975329 10.539748 11.925042 12.764320 12.310587 39 H 8.075401 8.097078 9.379271 10.520264 10.510320 40 H 5.840396 6.067572 7.410624 8.422302 8.265247 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465137 5.683972 6.108590 5.413743 46 H 3.330047 3.685520 4.786145 5.491313 5.257803 47 H 4.009232 4.748978 5.679658 6.002528 5.433625 48 H 2.665100 3.207614 3.966972 4.283602 3.886039 31 32 33 34 35 31 C 0.000000 32 H 6.364390 0.000000 33 H 2.966281 4.162825 0.000000 34 H 4.428309 4.984729 4.935569 0.000000 35 H 2.822147 7.099982 4.714191 3.478508 0.000000 36 H 7.829288 8.731071 8.488425 5.171716 5.219332 37 H 9.082420 8.324455 9.186720 5.558868 6.815402 38 H 10.966866 9.044789 10.806479 6.942927 8.936758 39 H 9.374397 7.322486 9.420370 4.961582 8.060693 40 H 7.073841 6.434590 7.515172 2.703147 5.604243 41 H 3.371245 5.057958 4.092991 3.176182 4.531401 42 H 3.392061 7.731034 4.620598 6.934213 6.071464 43 H 2.137768 7.852762 3.940806 6.552824 4.572770 44 H 2.797190 5.163291 2.684541 3.641789 2.565127 45 H 4.096348 4.613394 3.793151 2.552762 3.055526 46 H 4.260151 7.309916 6.158309 2.615795 3.063792 47 H 4.433394 8.529697 6.745954 3.862674 2.517371 48 H 3.079701 7.765086 5.621469 3.717438 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726978 2.462551 0.000000 39 H 6.304181 4.963904 4.307857 0.000000 40 H 4.757327 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732141 9.991792 7.243508 5.377674 42 H 11.087141 12.184155 13.834913 11.494840 9.443035 43 H 9.714822 11.114480 13.068566 11.478654 9.188323 44 H 5.966162 7.011631 8.965310 8.253361 6.074649 45 H 4.771188 5.428180 7.243887 6.627324 4.575095 46 H 5.814048 6.860938 8.424835 6.308779 3.967851 47 H 5.432718 7.011898 8.900542 7.515432 5.117068 48 H 6.732092 8.111674 9.907496 8.018154 5.634690 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956714 4.509640 0.000000 45 H 4.539710 7.164215 6.067575 1.773178 0.000000 46 H 3.523864 6.455239 6.092839 4.758837 4.400456 47 H 4.916998 6.925787 6.014494 4.911578 4.844839 48 H 3.563059 5.188498 4.586299 4.420279 4.745596 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327119 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8717635793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8173576440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2428 95. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000207 -0.000002997 -0.000001890 2 9 -0.000000551 -0.000001562 -0.000000864 3 9 0.000002036 0.000002650 0.000001350 4 8 0.000000627 0.000000693 0.000000526 5 7 -0.000002001 0.000000392 0.000000886 6 7 -0.000002460 0.000001631 0.000001407 7 7 -0.000002697 0.000002181 0.000002047 8 7 0.000000534 -0.000000871 -0.000000674 9 7 0.000000164 0.000001943 0.000001264 10 6 -0.000002669 0.000002306 0.000001710 11 6 -0.000002299 0.000001218 0.000001146 12 6 -0.000001397 -0.000000260 0.000000057 13 6 0.000000041 -0.000000234 -0.000000081 14 6 0.000000783 -0.000001271 -0.000000993 15 6 0.000002287 -0.000001233 -0.000001232 16 6 0.000000384 -0.000001564 -0.000001079 17 6 -0.000000324 -0.000002590 -0.000001490 18 6 -0.000000059 -0.000001379 -0.000000932 19 6 -0.000000007 0.000001419 0.000000788 20 6 0.000000022 -0.000000687 -0.000000493 21 6 -0.000000674 -0.000001112 -0.000000440 22 6 -0.000000781 -0.000000347 -0.000000112 23 6 0.000000199 0.000000643 0.000000386 24 6 0.000000826 0.000001078 0.000000585 25 6 0.000000792 0.000000420 0.000000116 26 6 0.000000509 0.000000162 -0.000000017 27 6 0.000001109 0.000001276 0.000000632 28 6 0.000001624 0.000001576 0.000000608 29 6 0.000001078 0.000000867 0.000000405 30 6 0.000000396 -0.000000188 -0.000000209 31 6 0.000000259 -0.000000563 -0.000000434 32 1 -0.000003044 0.000003030 0.000002492 33 1 -0.000002331 0.000000705 0.000000814 34 1 0.000000497 0.000000552 0.000000074 35 1 0.000000378 -0.000001981 -0.000001318 36 1 -0.000000741 -0.000003136 -0.000001910 37 1 -0.000001296 -0.000001914 -0.000000972 38 1 -0.000001242 -0.000000703 -0.000000223 39 1 0.000001371 0.000001935 0.000000965 40 1 0.000001339 0.000000695 0.000000216 41 1 0.000001464 0.000001850 0.000000909 42 1 0.000001379 0.000001158 0.000000470 43 1 0.000000176 -0.000000805 -0.000000543 44 1 -0.000001825 -0.000001020 -0.000000270 45 1 -0.000001704 -0.000000690 -0.000000132 46 1 0.000002705 -0.000000423 -0.000000760 47 1 0.000002735 -0.000001899 -0.000001712 48 1 0.000002593 -0.000000953 -0.000001073 ------------------------------------------------------------------- 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 0.000000164 RMS 0.000000041 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= 2.77D-11 DEPred=-1.06D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.40090009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13080 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.232196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.984128 6.706138 2 9 0 -2.014575 10.796682 2.824240 3 9 0 2.463397 9.476727 0.053992 4 8 0 1.049183 8.394204 4.507036 5 7 0 1.083141 11.159723 5.095715 6 7 0 2.108398 10.875176 5.925216 7 7 0 2.701529 12.489223 4.454501 8 7 0 -0.529408 7.361512 6.476528 9 7 0 3.815046 4.264652 11.912758 10 6 0 3.051157 11.699287 5.502532 11 6 0 1.454762 12.114421 4.224617 12 6 0 -0.144500 10.404041 5.144506 13 6 0 -0.084156 9.167638 4.204675 14 6 0 -1.387674 8.321925 4.372470 15 6 0 -1.376577 7.099663 3.447251 16 6 0 -1.519660 7.874146 5.799958 17 6 0 -2.201430 7.296645 8.061835 18 6 0 -0.888154 7.035746 7.764556 19 6 0 3.016171 4.736827 11.211173 20 6 0 0.111805 6.450762 8.664153 21 6 0 -0.089849 6.417448 10.052384 22 6 0 0.857293 5.853078 10.892010 23 6 0 2.034609 5.316327 10.349437 24 6 0 2.251967 5.351357 8.964669 25 6 0 1.295250 5.915032 8.134225 26 6 0 0.062671 9.644585 2.768709 27 6 0 1.203445 9.323684 2.033165 28 6 0 1.350281 9.800751 0.738565 29 6 0 0.393806 10.599932 0.128333 30 6 0 -0.749700 10.926431 0.851599 31 6 0 -0.894281 10.448271 2.144982 32 1 0 4.024240 11.735295 5.973498 33 1 0 0.793895 12.501143 3.462032 34 1 0 0.850296 7.942219 5.352174 35 1 0 -2.242560 8.956608 4.125285 36 1 0 -2.739560 7.104301 8.979497 37 1 0 -0.985711 6.851969 10.484577 38 1 0 0.697500 5.832643 11.965093 39 1 0 3.163993 4.935047 8.549194 40 1 0 1.454700 5.937310 7.061545 41 1 0 1.972475 8.706362 2.480772 42 1 0 0.542966 10.955976 -0.885305 43 1 0 -1.530238 11.547966 0.425599 44 1 0 -0.974818 11.057158 4.873906 45 1 0 -0.276673 10.078846 6.177616 46 1 0 -0.498256 6.482902 3.650939 47 1 0 -2.273624 6.494580 3.601254 48 1 0 -1.346445 7.412666 2.400351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893032 0.000000 3 F 8.733740 5.428516 0.000000 4 O 4.622066 4.241499 4.795983 0.000000 5 N 5.414149 3.858399 5.491498 2.827683 0.000000 6 N 5.917563 5.159565 6.045903 3.047687 1.349144 7 N 7.604054 5.269163 5.338194 4.416128 2.190412 8 N 2.553796 5.229276 7.394591 2.727141 4.351249 9 N 9.344872 12.619550 13.023939 8.918964 10.073598 10 C 7.198115 5.800826 5.913698 3.990299 2.080796 11 C 6.559109 3.966584 5.036754 3.752902 1.344753 12 C 4.052499 3.005825 5.794340 2.422951 1.442408 13 C 4.016692 2.878525 4.879931 1.405019 2.474861 14 C 2.853970 2.985707 5.900302 2.441639 3.831593 15 C 3.744791 3.803043 5.648897 2.946743 5.025111 16 C 1.735309 4.200126 7.172805 2.922510 4.250359 17 C 1.714952 6.302188 9.520447 4.940417 5.874492 18 C 2.541750 6.310324 8.754661 4.026180 5.293006 19 C 8.184145 11.505255 12.134863 7.886121 9.076840 20 C 3.979980 7.583739 9.424506 4.683724 5.987617 21 C 4.700482 8.667660 10.763182 5.996319 6.959429 22 C 6.075093 9.888163 11.540062 6.874739 7.861840 23 C 6.759628 10.151787 11.112559 6.676679 7.915312 24 C 6.290320 9.249855 9.821585 5.529566 7.076163 25 C 4.973020 7.936081 8.907322 4.400379 6.065007 26 C 5.254783 2.375997 3.627857 2.357635 2.958371 27 C 6.423553 3.626454 2.351176 2.647218 3.572774 28 C 7.602478 4.082177 1.346350 4.033659 4.571971 29 C 7.848388 3.620348 2.355913 4.946493 5.046130 30 C 6.926492 2.346925 3.614112 4.796913 4.628849 31 C 5.593851 1.355670 4.073099 3.684500 3.622594 32 H 7.992775 6.875035 6.525175 4.707905 3.122795 33 H 6.729562 3.346561 4.852738 4.245487 2.133539 34 H 4.077371 4.769265 5.746958 0.978828 3.236096 35 H 2.858916 2.265076 6.244356 3.361191 4.105574 36 H 2.451071 7.214324 10.600179 6.001777 6.792883 37 H 4.426912 8.677563 11.295256 6.500022 7.202551 38 H 6.776694 10.749523 12.580623 7.893535 8.701429 39 H 7.115675 9.692854 9.658475 5.725140 7.416404 40 H 4.911198 7.321483 7.915222 3.567392 5.592508 41 H 6.561699 4.514862 2.593015 2.248478 3.694296 42 H 8.887208 4.508560 2.599714 5.991349 6.008818 43 H 7.368382 2.559783 4.514116 5.766954 5.365675 44 H 4.108972 2.313022 6.127859 3.364892 2.072418 45 H 3.472619 3.844570 6.735673 2.717858 2.046436 46 H 4.221852 4.646650 5.538267 2.603948 5.144011 47 H 3.518541 4.379377 6.626887 3.933199 5.938421 48 H 4.646039 3.475290 4.927539 3.337749 5.216159 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.428069 6.389128 0.000000 9 N 9.080877 11.158364 7.616916 0.000000 10 C 1.321595 1.358164 5.708362 9.846233 0.000000 11 C 2.203407 1.322025 5.621226 11.238208 2.086595 12 C 2.430437 3.594993 3.343563 9.958882 3.466709 13 C 3.268522 4.342278 2.936266 9.932652 4.233658 14 C 4.599198 5.839065 2.466997 10.019266 5.690943 15 C 5.704372 6.833217 3.156387 10.327392 6.707127 16 C 4.710061 6.397470 1.304278 8.879969 5.967624 17 C 5.995469 8.000921 2.305009 7.760191 7.315938 18 C 5.206124 7.320021 1.376169 6.856138 6.510264 19 C 8.151363 10.288404 6.471241 1.163345 9.003646 20 C 5.573473 7.803259 2.454857 5.389480 6.795781 21 C 6.460429 8.717485 3.724408 4.831534 7.646234 22 C 7.173268 9.427680 4.867730 3.509034 8.248495 23 C 7.104927 9.308356 5.075075 2.592286 8.078863 24 C 6.306462 8.455345 4.238822 3.509326 7.274703 25 C 5.490351 7.664070 2.858257 4.832229 6.592921 26 C 3.957637 4.230536 4.394417 11.253339 4.541656 27 C 4.286504 4.257670 5.157167 11.402658 4.592824 28 C 5.350745 4.781415 6.512091 12.711650 5.403036 29 C 6.051399 5.254592 7.186047 13.809900 6.095253 30 C 5.823481 5.228211 6.663107 13.695453 6.055988 31 C 4.846493 4.735949 5.331369 12.482962 5.329602 32 H 2.100616 2.150656 6.333934 9.546155 1.081663 33 H 3.230938 2.150396 6.103616 12.181211 3.146720 34 H 3.242442 4.990803 1.872158 8.084275 4.356828 35 H 5.084436 6.085373 3.317765 10.924915 6.119030 36 H 6.859360 8.892605 3.348997 7.722078 8.169184 37 H 6.822572 9.040807 4.065994 5.637479 8.038256 38 H 7.993616 10.234021 5.828129 3.490046 9.040017 39 H 6.579108 8.604996 4.881074 3.490969 7.419556 40 H 5.108922 7.160923 2.511430 5.648299 6.178962 41 H 4.072643 4.328644 4.902458 10.587077 4.387732 42 H 6.988583 5.960181 8.262369 14.807793 6.902753 43 H 6.628582 5.918265 7.425753 14.614156 6.840126 44 H 3.262605 3.967649 4.052726 10.891573 4.125043 45 H 2.527135 4.201039 2.745383 9.134488 3.762448 46 H 5.590979 6.852753 2.959202 9.580337 6.575515 47 H 6.617592 7.836831 3.472904 10.541611 7.684863 48 H 6.029062 6.810070 4.157570 11.271064 6.880229 11 12 13 14 15 11 C 0.000000 12 C 2.515798 0.000000 13 C 3.324484 1.554225 0.000000 14 C 4.741764 2.544941 1.562865 0.000000 15 C 5.811074 3.913771 2.553540 1.532996 0.000000 16 C 5.413762 2.953142 2.505738 1.501882 2.481033 17 C 7.162608 4.732618 4.781334 3.914692 4.691862 18 C 6.619167 4.331639 4.226599 3.661970 4.345315 19 C 10.280022 8.883220 8.850713 8.889018 9.228094 20 C 7.320523 5.299247 5.225587 4.916119 5.463736 21 C 8.294830 6.323225 6.462142 6.129666 6.763791 22 C 9.165998 7.399233 7.522838 7.323898 7.872013 23 C 9.168627 7.597674 7.555122 7.514637 7.902952 24 C 8.297148 6.772467 6.532918 6.569593 6.831164 25 C 7.330955 5.582337 5.284275 5.209799 5.523561 26 C 3.187112 2.502820 1.520209 2.534754 3.001413 27 C 3.557223 3.558731 2.529371 3.631771 3.688146 28 C 4.185277 4.691551 3.804255 4.784202 4.697724 29 C 4.494313 5.048776 4.347008 5.135726 5.138226 30 C 4.200979 4.366716 3.844401 4.425720 4.666320 31 C 3.552315 3.092131 2.557080 3.118731 3.625147 32 H 3.131220 4.453971 5.157568 6.595695 7.552472 33 H 1.080664 2.847656 3.526294 4.801459 5.821268 34 H 4.363947 2.663327 1.921355 2.472348 3.049196 35 H 4.863316 2.745128 2.170149 1.093048 2.158218 36 H 8.080997 5.685927 5.840159 4.953271 5.697673 37 H 8.534426 6.468478 6.753688 6.299222 7.052523 38 H 9.997458 8.253911 8.482763 8.257869 8.857808 39 H 8.553762 7.242093 6.880417 7.045114 7.164646 40 H 6.797416 5.117046 4.578734 4.582205 4.736065 41 H 3.863145 3.802522 2.722930 3.875166 3.838192 42 H 5.318333 6.093920 5.431328 6.189490 6.109569 43 H 4.864528 5.049448 4.694522 5.099555 5.379721 44 H 2.728047 1.090511 2.193498 2.811296 4.225934 45 H 3.309930 1.091117 2.181710 2.753115 4.188103 46 H 5.988104 4.210845 2.772347 2.166489 1.092396 47 H 6.772891 4.711547 3.507582 2.172296 1.092948 48 H 5.768987 4.233601 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227412 1.371545 0.000000 19 C 7.726434 6.610171 5.692798 0.000000 20 C 3.590448 2.535619 1.466765 4.226136 0.000000 21 C 4.716933 3.032170 2.500748 3.716804 1.403197 22 C 5.971903 4.410167 3.771771 2.451251 2.424114 23 C 6.314509 5.205652 4.263866 1.428941 2.797195 24 C 5.532181 4.942874 3.760026 2.451211 2.424725 25 C 4.148571 3.760434 2.481916 3.717170 1.402986 26 C 3.850545 6.217408 5.715646 10.202179 6.705161 27 C 4.868797 7.214355 6.516003 10.419264 7.308581 28 C 6.129116 8.515602 7.875303 11.751342 8.693169 29 C 6.577126 8.977049 8.524011 12.809456 9.495018 30 C 5.864771 8.201852 7.933825 12.641747 9.044877 31 C 4.513986 6.830119 6.574571 11.406491 7.713097 32 H 6.758211 7.926017 7.030311 8.799318 7.104440 33 H 5.676931 7.564190 7.156227 11.192511 8.008397 34 H 2.412849 4.131836 3.108617 7.020928 3.706619 35 H 2.121046 4.272422 4.332254 9.781136 5.694174 36 H 3.491458 1.081056 2.215509 6.611638 2.942251 37 H 4.824480 2.746888 2.727967 4.584411 2.163205 38 H 6.862392 5.077650 4.648254 2.673096 3.409005 39 H 6.175209 5.882383 4.631251 2.673439 3.409759 40 H 3.766929 4.026867 2.681371 4.593339 2.152986 41 H 4.889231 7.110348 6.236388 9.647093 6.839884 42 H 7.644922 10.048568 9.603979 13.824592 10.567639 43 H 6.510054 8.765634 8.639022 13.542159 9.826066 44 H 3.359463 5.080248 4.953295 9.799772 6.063465 45 H 2.558973 3.872417 3.486079 8.044668 4.415515 46 H 2.756285 4.797810 4.168873 8.518047 5.050299 47 H 2.702954 4.532692 4.421026 9.433053 5.596886 48 H 3.435156 5.726854 5.396925 10.189364 6.502843 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793031 2.410864 1.386606 0.000000 26 C 7.968036 8.999721 8.949291 7.849506 6.649630 27 C 8.627090 9.520718 9.268772 8.057576 6.989296 28 C 10.013388 10.905027 10.627663 9.395687 8.354497 29 C 10.780255 11.773028 11.622379 10.444192 9.319613 30 C 10.267462 11.363591 11.376931 10.291422 9.073730 31 C 8.911883 10.034655 10.110802 9.076648 7.824022 32 H 7.864003 8.295890 8.019391 7.269300 6.781710 33 H 9.012497 9.970224 10.029821 9.139170 8.090587 34 H 5.029988 5.920672 5.768063 4.661263 3.470919 35 H 6.797941 8.064091 8.383668 7.524510 6.151331 36 H 2.940038 4.261528 5.278852 5.290404 4.290517 37 H 1.085435 2.135521 3.390987 3.878726 3.406580 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413566 2.159111 1.085230 2.150528 40 H 3.400188 3.877686 3.395902 2.144961 1.084695 41 H 8.174449 8.951747 8.568085 7.305826 6.341268 42 H 11.858825 12.839140 12.658992 11.460996 10.359969 43 H 11.003270 12.152277 12.248430 11.207978 9.956718 44 H 7.009045 8.164353 8.485000 7.726749 6.498026 45 H 5.334282 6.431836 6.740008 6.042420 4.861749 46 H 6.414794 7.393734 7.255769 6.089323 4.861995 47 H 6.811160 7.960483 8.092411 7.110144 5.798323 48 H 7.818127 8.910503 8.888990 7.764525 6.488357 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789206 2.385341 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507792 5.412852 6.188460 6.973884 7.048305 33 H 3.029078 3.507939 3.875430 3.858527 3.417128 34 H 3.192600 3.612336 4.998951 5.878804 5.632111 35 H 2.761829 4.048044 5.009088 5.062269 4.101933 36 H 7.271824 8.290022 9.587001 10.019008 9.199507 37 H 8.272390 9.073486 10.446862 11.099644 10.461893 38 H 9.975340 10.539760 11.925055 12.764332 12.310598 39 H 8.075392 8.097068 9.379261 10.520255 10.510311 40 H 5.840383 6.067558 7.410611 8.422290 8.265237 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739270 3.977382 4.907717 4.960106 4.030722 45 H 3.453170 4.465141 5.683976 6.108592 5.413742 46 H 3.330046 3.685515 4.786139 5.491308 5.257801 47 H 4.009231 4.748972 5.679651 6.002523 5.433623 48 H 2.665099 3.207609 3.966965 4.283597 3.886036 31 32 33 34 35 31 C 0.000000 32 H 6.364417 0.000000 33 H 2.966285 4.162825 0.000000 34 H 4.428309 4.984715 4.935545 0.000000 35 H 2.822147 7.099984 4.714202 3.478506 0.000000 36 H 7.829290 8.731044 8.488441 5.171716 5.219331 37 H 9.082433 8.324442 9.186747 5.558879 6.815407 38 H 10.966876 9.044762 10.806491 6.942937 8.936761 39 H 9.374387 7.322404 9.420318 4.961574 8.060691 40 H 7.073830 6.434517 7.515122 2.703131 5.604241 41 H 3.371245 5.057995 4.092956 3.176184 4.531398 42 H 3.392061 7.731092 4.620589 6.934213 6.071461 43 H 2.137768 7.852802 3.940821 6.552823 4.572770 44 H 2.797187 5.163289 2.684554 3.641789 2.565134 45 H 4.096346 4.613387 3.793156 2.552761 3.055518 46 H 4.260151 7.309917 6.158293 2.615798 3.063792 47 H 4.433394 8.529696 6.745952 3.862675 2.517371 48 H 3.079701 7.765099 5.621461 3.717440 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726974 2.462550 0.000000 39 H 6.304186 4.963904 4.307857 0.000000 40 H 4.757333 4.302250 4.962770 2.477763 0.000000 41 H 8.185554 8.732155 9.991805 7.243498 5.377659 42 H 11.087140 12.184168 13.834925 11.494830 9.443023 43 H 9.714823 11.114493 13.068576 11.478645 9.188313 44 H 5.966176 7.011659 8.965330 8.253347 6.074633 45 H 4.771191 5.428203 7.243904 6.627309 4.575074 46 H 5.814044 6.860936 8.424834 6.308789 3.967864 47 H 5.432711 7.011889 8.900536 7.515445 5.117085 48 H 6.732089 8.111673 9.907497 8.018162 5.634698 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465408 5.956712 4.509636 0.000000 45 H 4.539717 7.164217 6.067573 1.773178 0.000000 46 H 3.523858 6.455233 6.092838 4.758842 4.400455 47 H 4.916992 6.925781 6.014493 4.911584 4.844834 48 H 3.563053 5.188492 4.586298 4.420283 4.745593 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327118 0.0737524 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8716580613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8172521631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.chk" B after Tr= -0.000014 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000197 -0.000003040 -0.000001859 2 9 -0.000000475 -0.000001603 -0.000000964 3 9 0.000002182 0.000002635 0.000001259 4 8 0.000000636 0.000000798 0.000000231 5 7 -0.000002141 0.000000905 0.000000814 6 7 -0.000002061 0.000001230 0.000001235 7 7 -0.000002854 0.000002106 0.000001891 8 7 0.000000390 -0.000000904 -0.000000684 9 7 0.000000131 0.000001939 0.000001230 10 6 -0.000002728 0.000002399 0.000002054 11 6 -0.000002421 0.000001075 0.000001136 12 6 -0.000001452 -0.000000434 0.000000005 13 6 0.000000195 -0.000000098 -0.000000158 14 6 0.000000753 -0.000001311 -0.000000935 15 6 0.000002298 -0.000001066 -0.000001072 16 6 0.000000322 -0.000001672 -0.000001134 17 6 -0.000000431 -0.000002509 -0.000001633 18 6 0.000000025 -0.000001401 -0.000000805 19 6 -0.000000040 0.000001494 0.000000730 20 6 0.000000036 -0.000000680 -0.000000403 21 6 -0.000000711 -0.000001041 -0.000000586 22 6 -0.000000457 -0.000000491 -0.000000195 23 6 0.000000069 0.000000666 0.000000526 24 6 0.000000760 0.000001072 0.000000679 25 6 0.000000797 0.000000360 0.000000108 26 6 0.000000515 0.000000194 0.000000064 27 6 0.000001239 0.000001255 0.000000556 28 6 0.000001334 0.000001609 0.000000860 29 6 0.000001164 0.000000876 0.000000316 30 6 0.000000509 -0.000000227 -0.000000223 31 6 0.000000074 -0.000000491 -0.000000331 32 1 -0.000002993 0.000003051 0.000002486 33 1 -0.000002289 0.000000709 0.000000887 34 1 0.000000594 0.000000373 0.000000283 35 1 0.000000334 -0.000001975 -0.000001334 36 1 -0.000000660 -0.000003158 -0.000001865 37 1 -0.000001306 -0.000001866 -0.000000976 38 1 -0.000001241 -0.000000673 -0.000000240 39 1 0.000001341 0.000001917 0.000000972 40 1 0.000001307 0.000000704 0.000000181 41 1 0.000001450 0.000001848 0.000000921 42 1 0.000001360 0.000001157 0.000000506 43 1 0.000000143 -0.000000805 -0.000000538 44 1 -0.000001835 -0.000001020 -0.000000354 45 1 -0.000001706 -0.000000583 -0.000000052 46 1 0.000002715 -0.000000430 -0.000000769 47 1 0.000002722 -0.000001944 -0.000001733 48 1 0.000002601 -0.000000951 -0.000001088 ------------------------------------------------------------------- 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 0.000000206 RMS 0.000000042 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 2.59D-11 DEPred=-8.23D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.45494620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 0.00000 0.00000 0.00000 0.00000 3.27926 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56184 R4 2.54423 0.00000 0.00000 0.00000 0.00000 2.54423 R5 2.65510 0.00000 0.00000 -0.00000 -0.00000 2.65510 R6 1.84972 0.00000 0.00000 0.00000 0.00000 1.84972 R7 2.54951 0.00000 0.00000 0.00000 0.00000 2.54951 R8 2.54122 -0.00000 0.00000 -0.00000 -0.00000 2.54122 R9 2.72576 -0.00000 0.00000 -0.00000 -0.00000 2.72576 R10 2.49745 0.00000 0.00000 -0.00000 -0.00000 2.49745 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49827 -0.00000 0.00000 -0.00000 -0.00000 2.49827 R13 2.46473 -0.00000 0.00000 -0.00000 -0.00000 2.46473 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19840 0.00000 0.00000 -0.00000 -0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83814 -0.00000 0.00000 -0.00000 -0.00000 2.83814 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62199 -0.00000 0.00000 -0.00000 -0.00000 2.62199 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 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 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56442 0.00000 0.00000 -0.00000 -0.00000 1.56442 A2 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A6 1.78640 -0.00000 0.00000 -0.00000 -0.00000 1.78640 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A9 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90273 A17 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A18 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89781 0.00000 0.00000 0.00000 0.00000 1.89781 A21 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A22 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A24 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A25 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93972 0.00000 0.00000 -0.00000 -0.00000 1.93972 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A34 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A35 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A41 2.14540 0.00000 0.00000 -0.00000 -0.00000 2.14539 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A44 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 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 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A56 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A59 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A60 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A61 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A62 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08252 A65 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A72 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13571 0.00000 0.00000 0.00000 0.00000 2.13571 A75 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A78 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A79 2.11931 -0.00000 0.00000 0.00000 0.00000 2.11931 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A82 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.14061 0.00000 0.00000 0.00001 0.00001 3.14062 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10982 -0.00000 0.00000 0.00000 0.00000 -3.10982 D5 1.28341 -0.00000 0.00000 0.00000 0.00000 1.28342 D6 -0.82699 0.00000 0.00000 0.00000 0.00000 -0.82699 D7 -2.93415 -0.00000 0.00000 -0.00000 -0.00000 -2.93415 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 3.06135 0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01006 -0.00000 0.00000 -0.00000 -0.00000 -0.01006 D11 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D12 -3.05381 -0.00000 0.00000 0.00000 0.00000 -3.05381 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09596 D14 -1.55481 0.00000 0.00000 0.00002 0.00002 -1.55479 D15 2.58891 0.00000 0.00000 0.00003 0.00003 2.58894 D16 0.54000 0.00000 0.00000 0.00003 0.00003 0.54003 D17 1.47928 0.00000 0.00000 0.00002 0.00002 1.47930 D18 -0.66018 0.00000 0.00000 0.00002 0.00002 -0.66015 D19 -2.70909 0.00000 0.00000 0.00002 0.00002 -2.70906 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D23 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D24 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D25 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 0.00000 3.14002 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11525 0.00000 0.00000 0.00000 0.00000 -3.11525 D88 0.01633 0.00000 0.00000 0.00000 0.00000 0.01633 D89 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00672 0.00000 0.00000 0.00000 0.00000 0.00672 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D94 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D95 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D99 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D102 0.03238 0.00000 0.00000 0.00000 0.00000 0.03238 D103 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D105 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D106 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 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 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D110 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D111 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D114 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D115 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13080 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D123 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.325230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995476 7.984134 6.706141 2 9 0 -2.014574 10.796672 2.824238 3 9 0 2.463419 9.476744 0.054010 4 8 0 1.049185 8.394198 4.507040 5 7 0 1.083133 11.159730 5.095708 6 7 0 2.108410 10.875179 5.925182 7 7 0 2.701494 12.489256 4.454481 8 7 0 -0.529409 7.361503 6.476528 9 7 0 3.815038 4.264634 11.912755 10 6 0 3.051151 11.699307 5.502493 11 6 0 1.454726 12.114446 4.224618 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084153 9.167633 4.204679 14 6 0 -1.387671 8.321919 4.372471 15 6 0 -1.376571 7.099657 3.447253 16 6 0 -1.519660 7.874141 5.799959 17 6 0 -2.201429 7.296652 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736812 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089837 6.417471 10.052388 22 6 0 0.857304 5.853098 10.892014 23 6 0 2.034603 5.316316 10.349437 24 6 0 2.251947 5.351318 8.964666 25 6 0 1.295232 5.914997 8.134223 26 6 0 0.062677 9.644583 2.768714 27 6 0 1.203456 9.323690 2.033176 28 6 0 1.350297 9.800761 0.738578 29 6 0 0.393821 10.599939 0.128343 30 6 0 -0.749689 10.926431 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024244 11.735318 5.973438 33 1 0 0.793839 12.501174 3.462053 34 1 0 0.850299 7.942211 5.352176 35 1 0 -2.242558 8.956601 4.125284 36 1 0 -2.739556 7.104313 8.979503 37 1 0 -0.985687 6.852017 10.484583 38 1 0 0.697522 5.832684 11.965099 39 1 0 3.163961 4.934984 8.549188 40 1 0 1.454671 5.937255 7.061541 41 1 0 1.972487 8.706369 2.480785 42 1 0 0.542985 10.955987 -0.885293 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974826 11.057145 4.873913 45 1 0 -0.276665 10.078841 6.177621 46 1 0 -0.498250 6.482897 3.650943 47 1 0 -2.273617 6.494573 3.601252 48 1 0 -1.346436 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414144 3.858390 5.491479 2.827693 0.000000 6 N 5.917575 5.159555 6.045850 3.047679 1.349144 7 N 7.604049 5.269139 5.338170 4.416150 2.190412 8 N 2.553796 5.229275 7.394593 2.727142 4.351263 9 N 9.344871 12.619550 13.023932 8.918961 10.073619 10 C 7.198123 5.800808 5.913644 3.990305 2.080797 11 C 6.559095 3.966564 5.036755 3.752928 1.344753 12 C 4.052490 3.005828 5.794334 2.422953 1.442408 13 C 4.016689 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900307 2.441640 3.831594 15 C 3.744797 3.803040 5.648908 2.946740 5.025111 16 C 1.735309 4.200124 7.172808 2.922510 4.250365 17 C 1.714951 6.302184 9.520448 4.940415 5.874492 18 C 2.541750 6.310322 8.754661 4.026179 5.293015 19 C 8.184144 11.505255 12.134857 7.886119 9.076860 20 C 3.979980 7.583738 9.424504 4.683722 5.987631 21 C 4.700483 8.667651 10.763170 5.996308 6.959423 22 C 6.075093 9.888155 11.540050 6.874730 7.861839 23 C 6.759627 10.151786 11.112555 6.676677 7.915331 24 C 6.290318 9.249862 9.821591 5.529574 7.076201 25 C 4.973019 7.936088 8.907330 4.400390 6.065046 26 C 5.254781 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572761 28 C 7.602479 4.082177 1.346351 4.033657 4.571953 29 C 7.848389 3.620348 2.355913 4.946492 5.046110 30 C 6.926491 2.346925 3.614112 4.796912 4.628832 31 C 5.593849 1.355670 4.073099 3.684499 3.622580 32 H 7.992791 6.875015 6.525102 4.707906 3.122795 33 H 6.729537 3.346538 4.852776 4.245521 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236111 35 H 2.858916 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214320 10.600180 6.001775 6.792881 37 H 4.426914 8.677546 11.295237 6.500004 7.202526 38 H 6.776696 10.749511 12.580604 7.893521 8.701417 39 H 7.115673 9.692866 9.658489 5.725155 7.416457 40 H 4.911194 7.321497 7.915241 3.567417 5.592565 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887210 4.508559 2.599714 5.991348 6.008797 43 H 7.368380 2.559783 4.514116 5.766953 5.365657 44 H 4.108951 2.313026 6.127859 3.364893 2.072417 45 H 3.472617 3.844579 6.735665 2.717856 2.046437 46 H 4.221858 4.646647 5.538278 2.603945 5.144014 47 H 3.518552 4.379373 6.626898 3.933197 5.938422 48 H 4.646045 3.475287 4.927550 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389152 0.000000 9 N 9.080909 11.158416 7.616914 0.000000 10 C 1.321595 1.358164 5.708388 9.846286 0.000000 11 C 2.203407 1.322025 5.621242 11.238242 2.086595 12 C 2.430439 3.594993 3.343565 9.958882 3.466709 13 C 3.268512 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704366 6.833220 3.156384 10.327386 6.707124 16 C 4.710075 6.397479 1.304278 8.879968 5.967638 17 C 5.995488 8.000926 2.305009 7.760191 7.315957 18 C 5.206147 7.320040 1.376169 6.856137 6.510291 19 C 8.151396 10.288453 6.471240 1.163345 9.003698 20 C 5.573501 7.803289 2.454856 5.389480 6.795818 21 C 6.460440 8.717492 3.724406 4.831534 7.646250 22 C 7.173283 9.427697 4.867728 3.509034 8.248519 23 C 7.104959 9.308401 5.075074 2.592286 8.078912 24 C 6.306513 8.455414 4.238823 3.509325 7.274774 25 C 5.490402 7.664134 2.858259 4.832229 6.592988 26 C 3.957610 4.230524 4.394417 11.253335 4.541632 27 C 4.286463 4.257657 5.157168 11.402653 4.592787 28 C 5.350698 4.781389 6.512092 12.711644 5.402987 29 C 6.051356 5.254555 7.186048 13.809895 6.095203 30 C 5.823448 5.228175 6.663108 13.695450 6.055947 31 C 4.846469 4.735923 5.331369 12.482959 5.329573 32 H 2.100616 2.150656 6.333965 9.546223 1.081664 33 H 3.230938 2.150396 6.103627 12.181240 3.146720 34 H 3.242449 4.990831 1.872160 8.084272 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859379 8.892607 3.348997 7.722076 8.169202 37 H 6.822566 9.040790 4.065990 5.637480 8.038252 38 H 7.993620 10.234023 5.828126 3.490047 9.040028 39 H 6.579172 8.605087 4.881075 3.490967 7.419646 40 H 5.108990 7.161009 2.511433 5.648299 6.179047 41 H 4.072601 4.328644 4.902460 10.587071 4.387700 42 H 6.988537 5.960139 8.262370 14.807788 6.902698 43 H 6.628553 5.918224 7.425753 14.614153 6.840086 44 H 3.262610 3.967643 4.052720 10.891570 4.125043 45 H 2.527145 4.201040 2.745387 9.134484 3.762455 46 H 5.590972 6.852764 2.959198 9.580329 6.575516 47 H 6.617591 7.836833 3.472901 10.541605 7.684864 48 H 6.029047 6.810066 4.157567 11.271056 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324492 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732609 4.781330 3.914692 4.691866 18 C 6.619176 4.331635 4.226596 3.661970 4.345316 19 C 10.280054 8.883220 8.850711 8.889015 9.228088 20 C 7.320540 5.299245 5.225585 4.916118 5.463734 21 C 8.294824 6.323207 6.462131 6.129662 6.763792 22 C 9.166001 7.399219 7.522828 7.323895 7.872012 23 C 9.168656 7.597674 7.555119 7.514635 7.902947 24 C 8.297200 6.772482 6.532925 6.569593 6.831155 25 C 7.331003 5.582353 5.284284 5.209800 5.523553 26 C 3.187112 2.502818 1.520209 2.534755 3.001415 27 C 3.557229 3.558727 2.529371 3.631775 3.688153 28 C 4.185274 4.691546 3.804255 4.784205 4.697732 29 C 4.494298 5.048773 4.347008 5.135730 5.138232 30 C 4.200958 4.366714 3.844401 4.425721 4.666323 31 C 3.552300 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157561 6.595697 7.552467 33 H 1.080664 2.847655 3.526309 4.801460 5.821279 34 H 4.363973 2.663330 1.921356 2.472350 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080988 5.685917 5.840155 4.953272 5.697679 37 H 8.534397 6.468447 6.753669 6.299216 7.052527 38 H 9.997447 8.253889 8.482748 8.257864 8.857810 39 H 8.553834 7.242118 6.880430 7.045116 7.164634 40 H 6.797486 5.117077 4.578753 4.582208 4.736052 41 H 3.863161 3.802517 2.722929 3.875170 3.838199 42 H 5.318316 6.093916 5.431328 6.189494 6.109577 43 H 4.864502 5.049447 4.694522 5.099555 5.379723 44 H 2.728038 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988118 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410169 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202176 6.705159 27 C 4.868800 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406489 7.713096 32 H 6.758229 7.926044 7.030346 8.799384 7.104487 33 H 5.676929 7.564173 7.156227 11.192537 8.008407 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673438 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824587 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359452 5.080230 4.953282 9.799768 6.063456 45 H 2.558979 3.872412 3.486077 8.044665 4.415512 46 H 2.756285 4.797814 4.168873 8.518039 5.050296 47 H 2.702955 4.532701 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968025 8.999711 8.949288 7.849513 6.649638 27 C 8.627079 9.520706 9.268768 8.057582 6.989305 28 C 10.013376 10.905015 10.627659 9.395693 8.354505 29 C 10.780244 11.773018 11.622376 10.444198 9.319621 30 C 10.267452 11.363581 11.376929 10.291428 9.073737 31 C 8.911872 10.034646 10.110800 9.076654 7.824029 32 H 7.864031 8.295927 8.019453 7.269383 6.781786 33 H 9.012483 9.970219 10.029843 9.139216 8.090630 34 H 5.029978 5.920663 5.768061 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951735 8.568081 7.305832 6.341276 42 H 11.858814 12.839129 12.658988 11.461002 10.359977 43 H 11.003259 12.152267 12.248428 11.207984 9.956725 44 H 7.009022 8.164334 8.484995 7.726758 6.498035 45 H 5.334263 6.431819 6.740004 6.042431 4.861763 46 H 6.414795 7.393733 7.255763 6.089311 4.861984 47 H 6.811167 7.960488 8.092407 7.110131 5.798311 48 H 7.818127 8.910501 8.888985 7.764516 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507762 5.412805 6.188398 6.973822 7.048257 33 H 3.029098 3.507974 3.875461 3.858540 3.417125 34 H 3.192600 3.612336 4.998949 5.878803 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101935 36 H 7.271821 8.290021 9.587001 10.019007 9.199506 37 H 8.272371 9.073467 10.446843 11.099625 10.461875 38 H 9.975324 10.539743 11.925038 12.764316 12.310583 39 H 8.075405 8.097082 9.379275 10.520268 10.510323 40 H 5.840401 6.067578 7.410630 8.422307 8.265252 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108589 5.413744 46 H 3.330048 3.685522 4.786148 5.491315 5.257804 47 H 4.009233 4.748979 5.679660 6.002530 5.433626 48 H 2.665101 3.207616 3.966974 4.283604 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364384 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984731 4.935575 0.000000 35 H 2.822147 7.099982 4.714189 3.478508 0.000000 36 H 7.829287 8.731072 8.488418 5.171715 5.219332 37 H 9.082415 8.324449 9.186709 5.558864 6.815401 38 H 10.966862 9.044786 10.806471 6.942924 8.936757 39 H 9.374400 7.322507 9.420385 4.961586 8.060694 40 H 7.073845 6.434610 7.515188 2.703154 5.604244 41 H 3.371245 5.057950 4.092999 3.176182 4.531401 42 H 3.392061 7.731023 4.620601 6.934213 6.071464 43 H 2.137768 7.852755 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684539 3.641789 2.565126 45 H 4.096349 4.613396 3.793150 2.552762 3.055527 46 H 4.260152 7.309915 6.158314 2.615794 3.063792 47 H 4.433395 8.529697 6.745956 3.862673 2.517371 48 H 3.079701 7.765083 5.621473 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732136 9.991787 7.243513 5.377681 42 H 11.087140 12.184149 13.834908 11.494844 9.443040 43 H 9.714821 11.114475 13.068561 11.478657 9.188328 44 H 5.966156 7.011621 8.965303 8.253366 6.074655 45 H 4.771184 5.428170 7.243879 6.627330 4.575103 46 H 5.814049 6.860940 8.424835 6.308774 3.967846 47 H 5.432722 7.011903 8.900545 7.515427 5.117062 48 H 6.732094 8.111674 9.907496 8.018151 5.634687 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509640 0.000000 45 H 4.539709 7.164214 6.067576 1.773178 0.000000 46 H 3.523867 6.455241 6.092840 4.758836 4.400456 47 H 4.917000 6.925789 6.014494 4.911577 4.844840 48 H 3.563061 5.188500 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8718566069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8174506641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_APFD_opt_methanol.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 3.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 71. Error on total polarization charges = 0.01041 SCF Done: E(RAPFD) = -1794.26358857 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 -0.000000238 -0.000002977 -0.000001916 2 9 -0.000000540 -0.000001559 -0.000000867 3 9 0.000002036 0.000002647 0.000001349 4 8 0.000000620 0.000000693 0.000000550 5 7 -0.000001842 0.000000481 0.000000839 6 7 -0.000002517 0.000001636 0.000001445 7 7 -0.000002805 0.000002238 0.000001932 8 7 0.000000501 -0.000000869 -0.000000634 9 7 0.000000164 0.000001945 0.000001264 10 6 -0.000002682 0.000002188 0.000001797 11 6 -0.000002370 0.000001200 0.000001122 12 6 -0.000001384 -0.000000239 0.000000063 13 6 0.000000006 -0.000000253 -0.000000098 14 6 0.000000788 -0.000001258 -0.000000996 15 6 0.000002285 -0.000001245 -0.000001247 16 6 0.000000422 -0.000001572 -0.000001056 17 6 -0.000000274 -0.000002607 -0.000001479 18 6 -0.000000006 -0.000001388 -0.000000959 19 6 0.000000079 0.000001364 0.000000867 20 6 0.000000011 -0.000000679 -0.000000531 21 6 -0.000000671 -0.000001118 -0.000000449 22 6 -0.000000867 -0.000000303 -0.000000087 23 6 0.000000189 0.000000652 0.000000363 24 6 0.000000819 0.000001091 0.000000501 25 6 0.000000759 0.000000442 0.000000119 26 6 0.000000518 0.000000160 -0.000000030 27 6 0.000001079 0.000001280 0.000000657 28 6 0.000001633 0.000001576 0.000000595 29 6 0.000001085 0.000000865 0.000000401 30 6 0.000000375 -0.000000183 -0.000000193 31 6 0.000000274 -0.000000581 -0.000000425 32 1 -0.000003000 0.000003038 0.000002513 33 1 -0.000002283 0.000000688 0.000000856 34 1 0.000000490 0.000000568 0.000000053 35 1 0.000000387 -0.000001986 -0.000001315 36 1 -0.000000763 -0.000003137 -0.000001900 37 1 -0.000001298 -0.000001922 -0.000000969 38 1 -0.000001243 -0.000000709 -0.000000214 39 1 0.000001387 0.000001933 0.000000961 40 1 0.000001344 0.000000693 0.000000232 41 1 0.000001465 0.000001851 0.000000904 42 1 0.000001380 0.000001158 0.000000466 43 1 0.000000177 -0.000000802 -0.000000547 44 1 -0.000001820 -0.000001027 -0.000000255 45 1 -0.000001702 -0.000000698 -0.000000140 46 1 0.000002703 -0.000000422 -0.000000759 47 1 0.000002735 -0.000001897 -0.000001711 48 1 0.000002592 -0.000000955 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000044 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= -5.59D-11 DEPred=-1.33D-11 R= 4.22D+00 Trust test= 4.22D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00294 0.00349 0.00490 0.00789 Eigenvalues --- 0.00894 0.00976 0.01511 0.01619 0.01657 Eigenvalues --- 0.01812 0.01907 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02321 0.02442 Eigenvalues --- 0.02494 0.02605 0.03001 0.03433 0.04689 Eigenvalues --- 0.04853 0.04944 0.05289 0.05543 0.05587 Eigenvalues --- 0.05640 0.06093 0.06468 0.06930 0.07074 Eigenvalues --- 0.07445 0.08491 0.08572 0.09386 0.12810 Eigenvalues --- 0.15377 0.15721 0.15841 0.15927 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16046 0.16106 0.16184 0.17182 0.18558 Eigenvalues --- 0.19496 0.20747 0.21456 0.22018 0.22156 Eigenvalues --- 0.22722 0.22988 0.23476 0.23760 0.24029 Eigenvalues --- 0.24392 0.24746 0.24958 0.24980 0.25081 Eigenvalues --- 0.25246 0.25503 0.25849 0.26078 0.28039 Eigenvalues --- 0.28262 0.29652 0.29924 0.30274 0.30751 Eigenvalues --- 0.31927 0.33794 0.34403 0.34473 0.34605 Eigenvalues --- 0.34644 0.34856 0.34940 0.35015 0.35306 Eigenvalues --- 0.35366 0.35391 0.35423 0.35433 0.35456 Eigenvalues --- 0.35669 0.35925 0.36088 0.36775 0.37167 Eigenvalues --- 0.41088 0.41486 0.42299 0.42680 0.42973 Eigenvalues --- 0.43037 0.44288 0.45383 0.46483 0.46649 Eigenvalues --- 0.46886 0.47061 0.47313 0.47449 0.47815 Eigenvalues --- 0.48352 0.48702 0.49386 0.51851 0.52537 Eigenvalues --- 0.53705 0.54325 0.54981 0.56100 0.59593 Eigenvalues --- 0.64221 0.67592 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.59145797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46151584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27926 -0.00000 0.00000 -0.00000 -0.00000 3.27926 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.56184 0.00000 0.00000 0.00000 0.00000 2.56184 R4 2.54423 -0.00000 0.00000 -0.00000 -0.00000 2.54423 R5 2.65510 -0.00000 0.00000 0.00000 0.00000 2.65510 R6 1.84972 -0.00000 0.00000 -0.00000 -0.00000 1.84972 R7 2.54951 -0.00000 0.00000 -0.00000 -0.00000 2.54951 R8 2.54122 0.00000 0.00000 0.00000 0.00000 2.54122 R9 2.72576 -0.00000 0.00000 0.00000 0.00000 2.72576 R10 2.49745 0.00000 0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49827 0.00000 0.00000 0.00000 0.00000 2.49827 R13 2.46473 0.00000 0.00000 0.00000 0.00000 2.46473 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19840 0.00000 0.00000 0.00000 0.00000 2.19840 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 -0.00000 0.00000 -0.00000 -0.00000 2.95339 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83814 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 -0.00000 0.00000 0.00000 0.00000 2.63933 R45 2.62199 0.00000 0.00000 0.00000 0.00000 2.62199 R46 2.04654 0.00000 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 2.62010 -0.00000 0.00000 -0.00000 -0.00000 2.62010 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 -0.00000 0.00000 0.00000 0.00000 1.56442 A2 1.85053 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03238 D103 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D105 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D106 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 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 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D111 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D112 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D113 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D114 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D115 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D116 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13080 D122 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D123 -0.00975 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.345057D-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) 1.715 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3557 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3464 -DE/DX = 0.0 ! ! R5 R(4,13) 1.405 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9788 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3448 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4424 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.322 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3043 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3762 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1633 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0905 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0911 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5629 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.533 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5019 -DE/DX = 0.0 ! ! R25 R(14,35) 1.093 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3715 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0811 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4668 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4289 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4032 -DE/DX = 0.0 ! ! R34 R(20,25) 1.403 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4031 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0851 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4022 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3866 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0847 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3948 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3967 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3875 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3878 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3919 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3865 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0849 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6347 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.0275 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7552 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0301 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.9805 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3532 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2431 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3725 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2041 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5501 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2442 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4414 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8315 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7251 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.3012 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0183 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.934 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.8518 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8864 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7364 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8221 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5971 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.342 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4612 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.987 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5939 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1376 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6746 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2906 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6677 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.3983 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6223 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0864 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5132 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4825 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7276 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.547 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4273 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5613 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.5165 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9221 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3808 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7891 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8126 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0445 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3884 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5634 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2165 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7157 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0677 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7204 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.201 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0691 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6687 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4091 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9197 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8898 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9489 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1609 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6483 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9199 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4315 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7315 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3199 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9467 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3279 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4247 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2115 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9671 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6024 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4297 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6311 -DE/DX = 0.0 ! ! A73 A(3,28,29) 119.0014 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3673 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2176 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3435 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.439 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3083 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4273 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2644 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3624 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7063 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9282 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9964 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0276 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0419 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9437 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4279 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1795 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.5343 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.3832 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1145 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.4865 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.4024 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5765 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8919 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.9706 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.4978 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.0843 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.3338 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.9398 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.7567 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.8253 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.2192 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2577 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2909 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0711 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6111 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3834 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8924 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.5043 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5932 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.855 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8004 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.0923 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6919 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.2369 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.6121 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.7882 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.283 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.169 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.4307 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5019 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.6075 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.8223 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.7952 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2609 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3093 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0732 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.1682 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.402 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.0195 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.981 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7418 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.9092 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8516 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.7144 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5249 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6356 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7564 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2411 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.7983 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.3226 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3251 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1647 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7145 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.288 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9852 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.122 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7056 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1872 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.8084 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2988 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8057 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9053 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.659 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.63 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5674 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3107 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1778 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9441 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5075 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6214 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6137 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2574 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.7015 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.2092 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4178 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9101 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3928 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8195 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.491 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9357 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8147 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0289 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3851 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4006 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9927 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2145 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2217 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9999 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0052 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4943 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7718 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2827 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8177 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.8552 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0569 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7299 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.5903 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.7535 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.417 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0732 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8649 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0032 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1948 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.667 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9115 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0559 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0503 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9171 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0348 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9737 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9322 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0067 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3814 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0273 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5589 -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 -2.995476 7.984134 6.706141 2 9 0 -2.014574 10.796672 2.824238 3 9 0 2.463419 9.476744 0.054010 4 8 0 1.049185 8.394198 4.507040 5 7 0 1.083133 11.159730 5.095708 6 7 0 2.108410 10.875179 5.925182 7 7 0 2.701494 12.489256 4.454481 8 7 0 -0.529409 7.361503 6.476528 9 7 0 3.815038 4.264634 11.912755 10 6 0 3.051151 11.699307 5.502493 11 6 0 1.454726 12.114446 4.224618 12 6 0 -0.144501 10.404035 5.144510 13 6 0 -0.084153 9.167633 4.204679 14 6 0 -1.387671 8.321919 4.372471 15 6 0 -1.376571 7.099657 3.447253 16 6 0 -1.519660 7.874141 5.799959 17 6 0 -2.201429 7.296652 8.061839 18 6 0 -0.888155 7.035744 7.764559 19 6 0 3.016164 4.736812 11.211172 20 6 0 0.111803 6.450757 8.664155 21 6 0 -0.089837 6.417471 10.052388 22 6 0 0.857304 5.853098 10.892014 23 6 0 2.034603 5.316316 10.349437 24 6 0 2.251947 5.351318 8.964666 25 6 0 1.295232 5.914997 8.134223 26 6 0 0.062677 9.644583 2.768714 27 6 0 1.203456 9.323690 2.033176 28 6 0 1.350297 9.800761 0.738578 29 6 0 0.393821 10.599939 0.128343 30 6 0 -0.749689 10.926431 0.851604 31 6 0 -0.894275 10.448266 2.144985 32 1 0 4.024244 11.735318 5.973438 33 1 0 0.793839 12.501174 3.462053 34 1 0 0.850299 7.942211 5.352176 35 1 0 -2.242558 8.956601 4.125284 36 1 0 -2.739556 7.104313 8.979503 37 1 0 -0.985687 6.852017 10.484583 38 1 0 0.697522 5.832684 11.965099 39 1 0 3.163961 4.934984 8.549188 40 1 0 1.454671 5.937255 7.061541 41 1 0 1.972487 8.706369 2.480785 42 1 0 0.542985 10.955987 -0.885293 43 1 0 -1.530228 11.547963 0.425601 44 1 0 -0.974826 11.057145 4.873913 45 1 0 -0.276665 10.078841 6.177621 46 1 0 -0.498250 6.482897 3.650943 47 1 0 -2.273617 6.494573 3.601252 48 1 0 -1.346436 7.412661 2.400352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893027 0.000000 3 F 8.733743 5.428516 0.000000 4 O 4.622065 4.241500 4.795981 0.000000 5 N 5.414144 3.858390 5.491479 2.827693 0.000000 6 N 5.917575 5.159555 6.045850 3.047679 1.349144 7 N 7.604049 5.269139 5.338170 4.416150 2.190412 8 N 2.553796 5.229275 7.394593 2.727142 4.351263 9 N 9.344871 12.619550 13.023932 8.918961 10.073619 10 C 7.198123 5.800808 5.913644 3.990305 2.080797 11 C 6.559095 3.966564 5.036755 3.752928 1.344753 12 C 4.052490 3.005828 5.794334 2.422953 1.442408 13 C 4.016689 2.878526 4.879930 1.405019 2.474861 14 C 2.853971 2.985705 5.900307 2.441640 3.831594 15 C 3.744797 3.803040 5.648908 2.946740 5.025111 16 C 1.735309 4.200124 7.172808 2.922510 4.250365 17 C 1.714951 6.302184 9.520448 4.940415 5.874492 18 C 2.541750 6.310322 8.754661 4.026179 5.293015 19 C 8.184144 11.505255 12.134857 7.886119 9.076860 20 C 3.979980 7.583738 9.424504 4.683722 5.987631 21 C 4.700483 8.667651 10.763170 5.996308 6.959423 22 C 6.075093 9.888155 11.540050 6.874730 7.861839 23 C 6.759627 10.151786 11.112555 6.676677 7.915331 24 C 6.290318 9.249862 9.821591 5.529574 7.076201 25 C 4.973019 7.936088 8.907330 4.400390 6.065046 26 C 5.254781 2.375997 3.627857 2.357634 2.958362 27 C 6.423554 3.626454 2.351176 2.647217 3.572761 28 C 7.602479 4.082177 1.346351 4.033657 4.571953 29 C 7.848389 3.620348 2.355913 4.946492 5.046110 30 C 6.926491 2.346925 3.614112 4.796912 4.628832 31 C 5.593849 1.355670 4.073099 3.684499 3.622580 32 H 7.992791 6.875015 6.525102 4.707906 3.122795 33 H 6.729537 3.346538 4.852776 4.245521 2.133539 34 H 4.077372 4.769268 5.746957 0.978828 3.236111 35 H 2.858916 2.265073 6.244360 3.361192 4.105571 36 H 2.451072 7.214320 10.600180 6.001775 6.792881 37 H 4.426914 8.677546 11.295237 6.500004 7.202526 38 H 6.776696 10.749511 12.580604 7.893521 8.701417 39 H 7.115673 9.692866 9.658489 5.725155 7.416457 40 H 4.911194 7.321497 7.915241 3.567417 5.592565 41 H 6.561701 4.514862 2.593015 2.248476 3.694286 42 H 8.887210 4.508559 2.599714 5.991348 6.008797 43 H 7.368380 2.559783 4.514116 5.766953 5.365657 44 H 4.108951 2.313026 6.127859 3.364893 2.072417 45 H 3.472617 3.844579 6.735665 2.717856 2.046437 46 H 4.221858 4.646647 5.538278 2.603945 5.144014 47 H 3.518552 4.379373 6.626898 3.933197 5.938422 48 H 4.646045 3.475287 4.927550 3.337746 5.216155 6 7 8 9 10 6 N 0.000000 7 N 2.262732 0.000000 8 N 4.428091 6.389152 0.000000 9 N 9.080909 11.158416 7.616914 0.000000 10 C 1.321595 1.358164 5.708388 9.846286 0.000000 11 C 2.203407 1.322025 5.621242 11.238242 2.086595 12 C 2.430439 3.594993 3.343565 9.958882 3.466709 13 C 3.268512 4.342281 2.936266 9.932650 4.233654 14 C 4.599199 5.839066 2.466996 10.019263 5.690944 15 C 5.704366 6.833220 3.156384 10.327386 6.707124 16 C 4.710075 6.397479 1.304278 8.879968 5.967638 17 C 5.995488 8.000926 2.305009 7.760191 7.315957 18 C 5.206147 7.320040 1.376169 6.856137 6.510291 19 C 8.151396 10.288453 6.471240 1.163345 9.003698 20 C 5.573501 7.803289 2.454856 5.389480 6.795818 21 C 6.460440 8.717492 3.724406 4.831534 7.646250 22 C 7.173283 9.427697 4.867728 3.509034 8.248519 23 C 7.104959 9.308401 5.075074 2.592286 8.078912 24 C 6.306513 8.455414 4.238823 3.509325 7.274774 25 C 5.490402 7.664134 2.858259 4.832229 6.592988 26 C 3.957610 4.230524 4.394417 11.253335 4.541632 27 C 4.286463 4.257657 5.157168 11.402653 4.592787 28 C 5.350698 4.781389 6.512092 12.711644 5.402987 29 C 6.051356 5.254555 7.186048 13.809895 6.095203 30 C 5.823448 5.228175 6.663108 13.695450 6.055947 31 C 4.846469 4.735923 5.331369 12.482959 5.329573 32 H 2.100616 2.150656 6.333965 9.546223 1.081664 33 H 3.230938 2.150396 6.103627 12.181240 3.146720 34 H 3.242449 4.990831 1.872160 8.084272 4.356846 35 H 5.084436 6.085365 3.317765 10.924914 6.119027 36 H 6.859379 8.892607 3.348997 7.722076 8.169202 37 H 6.822566 9.040790 4.065990 5.637480 8.038252 38 H 7.993620 10.234023 5.828126 3.490047 9.040028 39 H 6.579172 8.605087 4.881075 3.490967 7.419646 40 H 5.108990 7.161009 2.511433 5.648299 6.179047 41 H 4.072601 4.328644 4.902460 10.587071 4.387700 42 H 6.988537 5.960139 8.262370 14.807788 6.902698 43 H 6.628553 5.918224 7.425753 14.614153 6.840086 44 H 3.262610 3.967643 4.052720 10.891570 4.125043 45 H 2.527145 4.201040 2.745387 9.134484 3.762455 46 H 5.590972 6.852764 2.959198 9.580329 6.575516 47 H 6.617591 7.836833 3.472901 10.541605 7.684864 48 H 6.029047 6.810066 4.157567 11.271056 6.880217 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324492 1.554225 0.000000 14 C 4.741766 2.544941 1.562865 0.000000 15 C 5.811079 3.913770 2.553540 1.532996 0.000000 16 C 5.413766 2.953141 2.505738 1.501881 2.481033 17 C 7.162602 4.732609 4.781330 3.914692 4.691866 18 C 6.619176 4.331635 4.226596 3.661970 4.345316 19 C 10.280054 8.883220 8.850711 8.889015 9.228088 20 C 7.320540 5.299245 5.225585 4.916118 5.463734 21 C 8.294824 6.323207 6.462131 6.129662 6.763792 22 C 9.166001 7.399219 7.522828 7.323895 7.872012 23 C 9.168656 7.597674 7.555119 7.514635 7.902947 24 C 8.297200 6.772482 6.532925 6.569593 6.831155 25 C 7.331003 5.582353 5.284284 5.209800 5.523553 26 C 3.187112 2.502818 1.520209 2.534755 3.001415 27 C 3.557229 3.558727 2.529371 3.631775 3.688153 28 C 4.185274 4.691546 3.804255 4.784205 4.697732 29 C 4.494298 5.048773 4.347008 5.135730 5.138232 30 C 4.200958 4.366714 3.844401 4.425721 4.666323 31 C 3.552300 3.092130 2.557080 3.118731 3.625147 32 H 3.131220 4.453972 5.157561 6.595697 7.552467 33 H 1.080664 2.847655 3.526309 4.801460 5.821279 34 H 4.363973 2.663330 1.921356 2.472350 3.049194 35 H 4.863307 2.745128 2.170150 1.093048 2.158217 36 H 8.080988 5.685917 5.840155 4.953272 5.697679 37 H 8.534397 6.468447 6.753669 6.299216 7.052527 38 H 9.997447 8.253889 8.482748 8.257864 8.857810 39 H 8.553834 7.242118 6.880430 7.045116 7.164634 40 H 6.797486 5.117077 4.578753 4.582208 4.736052 41 H 3.863161 3.802517 2.722929 3.875170 3.838199 42 H 5.318316 6.093916 5.431328 6.189494 6.109577 43 H 4.864502 5.049447 4.694522 5.099555 5.379723 44 H 2.728038 1.090511 2.193497 2.811289 4.225928 45 H 3.309928 1.091117 2.181711 2.753121 4.188107 46 H 5.988118 4.210843 2.772347 2.166489 1.092396 47 H 6.772894 4.711547 3.507582 2.172297 1.092948 48 H 5.768989 4.233600 2.815827 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227411 1.371545 0.000000 19 C 7.726433 6.610171 5.692797 0.000000 20 C 3.590447 2.535619 1.466765 4.226135 0.000000 21 C 4.716931 3.032172 2.500748 3.716804 1.403196 22 C 5.971901 4.410169 3.771771 2.451251 2.424114 23 C 6.314508 5.205651 4.263865 1.428941 2.797194 24 C 5.532181 4.942872 3.760025 2.451211 2.424725 25 C 4.148572 3.760431 2.481915 3.717169 1.402986 26 C 3.850545 6.217405 5.715644 10.202176 6.705159 27 C 4.868800 7.214354 6.516002 10.419260 7.308579 28 C 6.129119 8.515602 7.875303 11.751337 8.693167 29 C 6.577129 8.977049 8.524010 12.809452 9.495016 30 C 5.864772 8.201850 7.933824 12.641744 9.044875 31 C 4.513985 6.830116 6.574569 11.406489 7.713096 32 H 6.758229 7.926044 7.030346 8.799384 7.104487 33 H 5.676929 7.564173 7.156227 11.192537 8.008407 34 H 2.412851 4.131835 3.108616 7.020925 3.706617 35 H 2.121046 4.272422 4.332254 9.781134 5.694174 36 H 3.491459 1.081056 2.215509 6.611636 2.942249 37 H 4.824476 2.746893 2.727967 4.584412 2.163205 38 H 6.862390 5.077653 4.648254 2.673096 3.409005 39 H 6.175209 5.882380 4.631250 2.673438 3.409758 40 H 3.766930 4.026862 2.681370 4.593339 2.152986 41 H 4.889234 7.110348 6.236387 9.647088 6.839882 42 H 7.644925 10.048568 9.603979 13.824587 10.567638 43 H 6.510054 8.765631 8.639021 13.542157 9.826064 44 H 3.359452 5.080230 4.953282 9.799768 6.063456 45 H 2.558979 3.872412 3.486077 8.044665 4.415512 46 H 2.756285 4.797814 4.168873 8.518039 5.050296 47 H 2.702955 4.532701 4.421028 9.433048 5.596885 48 H 3.435156 5.726858 5.396925 10.189357 6.502841 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411229 1.403053 0.000000 24 C 2.793523 2.431354 1.402161 0.000000 25 C 2.418730 2.793032 2.410864 1.386606 0.000000 26 C 7.968025 8.999711 8.949288 7.849513 6.649638 27 C 8.627079 9.520706 9.268768 8.057582 6.989305 28 C 10.013376 10.905015 10.627659 9.395693 8.354505 29 C 10.780244 11.773018 11.622376 10.444198 9.319621 30 C 10.267452 11.363581 11.376929 10.291428 9.073737 31 C 8.911872 10.034646 10.110800 9.076654 7.824029 32 H 7.864031 8.295927 8.019453 7.269383 6.781786 33 H 9.012483 9.970219 10.029843 9.139216 8.090630 34 H 5.029978 5.920663 5.768061 4.661269 3.470928 35 H 6.797938 8.064088 8.383667 7.524511 6.151333 36 H 2.940042 4.261530 5.278850 5.290399 4.290511 37 H 1.085435 2.135522 3.390987 3.878726 3.406581 38 H 2.149505 1.085108 2.159811 3.413290 3.878098 39 H 3.878734 3.413565 2.159111 1.085230 2.150528 40 H 3.400188 3.877687 3.395902 2.144961 1.084695 41 H 8.174437 8.951735 8.568081 7.305832 6.341276 42 H 11.858814 12.839129 12.658988 11.461002 10.359977 43 H 11.003259 12.152267 12.248428 11.207984 9.956725 44 H 7.009022 8.164334 8.484995 7.726758 6.498035 45 H 5.334263 6.431819 6.740004 6.042431 4.861763 46 H 6.414795 7.393733 7.255763 6.089311 4.861984 47 H 6.811167 7.960488 8.092407 7.110131 5.798311 48 H 7.818127 8.910501 8.888985 7.764516 6.488349 26 27 28 29 30 26 C 0.000000 27 C 1.394764 0.000000 28 C 2.409110 1.387495 0.000000 29 C 2.827353 2.431607 1.387775 0.000000 30 C 2.445073 2.789205 2.385340 1.391876 0.000000 31 C 1.396675 2.382782 2.726783 2.397716 1.386499 32 H 5.507762 5.412805 6.188398 6.973822 7.048257 33 H 3.029098 3.507974 3.875461 3.858540 3.417125 34 H 3.192600 3.612336 4.998949 5.878803 5.632112 35 H 2.761830 4.048047 5.009091 5.062272 4.101935 36 H 7.271821 8.290021 9.587001 10.019007 9.199506 37 H 8.272371 9.073467 10.446843 11.099625 10.461875 38 H 9.975324 10.539743 11.925038 12.764316 12.310583 39 H 8.075405 8.097082 9.379275 10.520268 10.510323 40 H 5.840401 6.067578 7.410630 8.422307 8.265252 41 H 2.147213 1.082981 2.149442 3.407606 3.872099 42 H 3.911808 3.408530 2.150176 1.084655 2.165339 43 H 3.413266 3.873593 3.383504 2.165428 1.084907 44 H 2.739271 3.977382 4.907718 4.960108 4.030725 45 H 3.453170 4.465136 5.683971 6.108589 5.413744 46 H 3.330048 3.685522 4.786148 5.491315 5.257804 47 H 4.009233 4.748979 5.679660 6.002530 5.433626 48 H 2.665101 3.207616 3.966974 4.283604 3.886040 31 32 33 34 35 31 C 0.000000 32 H 6.364384 0.000000 33 H 2.966282 4.162824 0.000000 34 H 4.428310 4.984731 4.935575 0.000000 35 H 2.822147 7.099982 4.714189 3.478508 0.000000 36 H 7.829287 8.731072 8.488418 5.171715 5.219332 37 H 9.082415 8.324449 9.186709 5.558864 6.815401 38 H 10.966862 9.044786 10.806471 6.942924 8.936757 39 H 9.374400 7.322507 9.420385 4.961586 8.060694 40 H 7.073845 6.434610 7.515188 2.703154 5.604244 41 H 3.371245 5.057950 4.092999 3.176182 4.531401 42 H 3.392061 7.731023 4.620601 6.934213 6.071464 43 H 2.137768 7.852755 3.940805 6.552824 4.572770 44 H 2.797190 5.163291 2.684539 3.641789 2.565126 45 H 4.096349 4.613396 3.793150 2.552762 3.055527 46 H 4.260152 7.309915 6.158314 2.615794 3.063792 47 H 4.433395 8.529697 6.745956 3.862673 2.517371 48 H 3.079701 7.765083 5.621473 3.717437 2.482373 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726979 2.462551 0.000000 39 H 6.304179 4.963904 4.307857 0.000000 40 H 4.757325 4.302250 4.962771 2.477764 0.000000 41 H 8.185553 8.732136 9.991787 7.243513 5.377681 42 H 11.087140 12.184149 13.834908 11.494844 9.443040 43 H 9.714821 11.114475 13.068561 11.478657 9.188328 44 H 5.966156 7.011621 8.965303 8.253366 6.074655 45 H 4.771184 5.428170 7.243879 6.627330 4.575103 46 H 5.814049 6.860940 8.424835 6.308774 3.967846 47 H 5.432722 7.011903 8.900545 7.515427 5.117062 48 H 6.732094 8.111674 9.907496 8.018151 5.634687 41 42 43 44 45 41 H 0.000000 42 H 4.293569 0.000000 43 H 4.956557 2.523310 0.000000 44 H 4.465407 5.956714 4.509640 0.000000 45 H 4.539709 7.164214 6.067576 1.773178 0.000000 46 H 3.523867 6.455241 6.092840 4.758836 4.400456 47 H 4.917000 6.925789 6.014494 4.911577 4.844840 48 H 3.563061 5.188500 4.586300 4.420278 4.745597 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774220 1.773334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327120 0.0737523 0.0661742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01853 -24.77261 -24.76044 -19.19267 -14.46392 Alpha occ. eigenvalues -- -14.39608 -14.39577 -14.38004 -14.36514 -10.30881 Alpha occ. eigenvalues -- -10.30483 -10.30034 -10.29963 -10.27749 -10.27119 Alpha occ. eigenvalues -- -10.26652 -10.26574 -10.26175 -10.26037 -10.25720 Alpha occ. eigenvalues -- -10.25339 -10.24632 -10.24571 -10.24442 -10.24393 Alpha occ. eigenvalues -- -10.23722 -10.23623 -10.23467 -10.23404 -10.23044 Alpha occ. eigenvalues -- -10.20808 -8.03497 -5.98143 -5.97770 -5.97507 Alpha occ. eigenvalues -- -1.25681 -1.24760 -1.10799 -1.05980 -1.01017 Alpha occ. eigenvalues -- -0.93509 -0.92871 -0.90190 -0.89969 -0.86671 Alpha occ. eigenvalues -- -0.84772 -0.83629 -0.82110 -0.79705 -0.78669 Alpha occ. eigenvalues -- -0.77591 -0.75936 -0.75136 -0.69196 -0.67938 Alpha occ. eigenvalues -- -0.66333 -0.64952 -0.64503 -0.64289 -0.62160 Alpha occ. eigenvalues -- -0.61037 -0.60809 -0.57892 -0.57623 -0.55925 Alpha occ. eigenvalues -- -0.55261 -0.54987 -0.53780 -0.52986 -0.51548 Alpha occ. eigenvalues -- -0.50313 -0.49435 -0.49246 -0.48493 -0.47764 Alpha occ. eigenvalues -- -0.47531 -0.47301 -0.46144 -0.45653 -0.45390 Alpha occ. eigenvalues -- -0.44902 -0.44643 -0.44336 -0.43760 -0.43634 Alpha occ. eigenvalues -- -0.42815 -0.42037 -0.41714 -0.41136 -0.39557 Alpha occ. eigenvalues -- -0.39536 -0.38997 -0.38987 -0.38152 -0.37834 Alpha occ. eigenvalues -- -0.37404 -0.36944 -0.36587 -0.35767 -0.35284 Alpha occ. eigenvalues -- -0.34796 -0.34352 -0.31512 -0.31125 -0.30108 Alpha occ. eigenvalues -- -0.29830 -0.29727 -0.29224 -0.28383 -0.27671 Alpha occ. eigenvalues -- -0.26905 -0.25376 -0.24390 Alpha virt. eigenvalues -- -0.06847 -0.03723 -0.02387 -0.01878 -0.00411 Alpha virt. eigenvalues -- 0.00870 0.01215 0.02992 0.03060 0.05373 Alpha virt. eigenvalues -- 0.08105 0.08901 0.10005 0.10334 0.10918 Alpha virt. eigenvalues -- 0.12026 0.12797 0.13478 0.13686 0.14339 Alpha virt. eigenvalues -- 0.15165 0.15220 0.15758 0.16122 0.17028 Alpha virt. eigenvalues -- 0.17211 0.17352 0.17702 0.18247 0.18347 Alpha virt. eigenvalues -- 0.18700 0.19589 0.19983 0.20533 0.21352 Alpha virt. eigenvalues -- 0.22421 0.22849 0.23330 0.23840 0.24656 Alpha virt. eigenvalues -- 0.25128 0.26035 0.26567 0.27101 0.28218 Alpha virt. eigenvalues -- 0.28584 0.29920 0.30299 0.30875 0.31748 Alpha virt. eigenvalues -- 0.32682 0.33160 0.33967 0.34960 0.36460 Alpha virt. eigenvalues -- 0.37204 0.38744 0.39324 0.39904 0.40510 Alpha virt. eigenvalues -- 0.43386 0.43462 0.44732 0.46416 0.47832 Alpha virt. eigenvalues -- 0.48973 0.49482 0.50220 0.50747 0.51428 Alpha virt. eigenvalues -- 0.51903 0.53007 0.53284 0.53308 0.54075 Alpha virt. eigenvalues -- 0.54108 0.54971 0.55308 0.55853 0.56263 Alpha virt. eigenvalues -- 0.56709 0.57183 0.57653 0.58168 0.58633 Alpha virt. eigenvalues -- 0.58715 0.59119 0.59411 0.59956 0.60029 Alpha virt. eigenvalues -- 0.60209 0.60975 0.61343 0.61985 0.62425 Alpha virt. eigenvalues -- 0.63530 0.63805 0.65141 0.65494 0.65716 Alpha virt. eigenvalues -- 0.65881 0.66327 0.67078 0.67753 0.68836 Alpha virt. eigenvalues -- 0.70294 0.70418 0.70963 0.71834 0.72685 Alpha virt. eigenvalues -- 0.73153 0.73922 0.74482 0.75333 0.76863 Alpha virt. eigenvalues -- 0.76980 0.77888 0.78318 0.78613 0.78976 Alpha virt. eigenvalues -- 0.79407 0.79771 0.80066 0.80708 0.81549 Alpha virt. eigenvalues -- 0.82143 0.82297 0.82599 0.82920 0.84044 Alpha virt. eigenvalues -- 0.84213 0.84381 0.85227 0.85558 0.86419 Alpha virt. eigenvalues -- 0.86926 0.87185 0.87928 0.88398 0.88623 Alpha virt. eigenvalues -- 0.89322 0.89688 0.90355 0.90990 0.92013 Alpha virt. eigenvalues -- 0.92489 0.92815 0.93752 0.94528 0.94944 Alpha virt. eigenvalues -- 0.96098 0.96514 0.96751 0.98262 0.99111 Alpha virt. eigenvalues -- 1.00611 1.00898 1.01874 1.02260 1.02523 Alpha virt. eigenvalues -- 1.04410 1.05921 1.06860 1.09383 1.10234 Alpha virt. eigenvalues -- 1.10745 1.10982 1.11819 1.12325 1.13411 Alpha virt. eigenvalues -- 1.13956 1.15403 1.16634 1.17573 1.18189 Alpha virt. eigenvalues -- 1.19177 1.20183 1.20759 1.21088 1.22050 Alpha virt. eigenvalues -- 1.22741 1.23822 1.25166 1.26694 1.27084 Alpha virt. eigenvalues -- 1.28479 1.29074 1.29468 1.30817 1.31084 Alpha virt. eigenvalues -- 1.32716 1.33363 1.34733 1.35201 1.35797 Alpha virt. eigenvalues -- 1.36533 1.36847 1.37275 1.37660 1.37748 Alpha virt. eigenvalues -- 1.38323 1.39171 1.40631 1.41001 1.42221 Alpha virt. eigenvalues -- 1.43203 1.43541 1.44337 1.45654 1.47069 Alpha virt. eigenvalues -- 1.47332 1.48504 1.49427 1.50237 1.50972 Alpha virt. eigenvalues -- 1.51250 1.51903 1.52460 1.53957 1.54660 Alpha virt. eigenvalues -- 1.55895 1.56793 1.59853 1.60822 1.63084 Alpha virt. eigenvalues -- 1.63978 1.66470 1.66832 1.68509 1.69723 Alpha virt. eigenvalues -- 1.70555 1.73438 1.74789 1.75433 1.75984 Alpha virt. eigenvalues -- 1.76549 1.77137 1.77794 1.79120 1.79987 Alpha virt. eigenvalues -- 1.80244 1.80805 1.81754 1.82125 1.83231 Alpha virt. eigenvalues -- 1.83435 1.84511 1.85349 1.86022 1.87091 Alpha virt. eigenvalues -- 1.87414 1.88368 1.88769 1.90002 1.90732 Alpha virt. eigenvalues -- 1.91507 1.92346 1.92612 1.93206 1.93663 Alpha virt. eigenvalues -- 1.94168 1.94289 1.94943 1.95802 1.96319 Alpha virt. eigenvalues -- 1.96538 1.97146 1.97475 1.98199 1.98919 Alpha virt. eigenvalues -- 2.00482 2.00749 2.02559 2.03251 2.05071 Alpha virt. eigenvalues -- 2.05315 2.06216 2.06627 2.07555 2.08089 Alpha virt. eigenvalues -- 2.09593 2.09972 2.10411 2.11151 2.11500 Alpha virt. eigenvalues -- 2.12019 2.13593 2.14626 2.15501 2.16571 Alpha virt. eigenvalues -- 2.17217 2.18398 2.21107 2.22707 2.22966 Alpha virt. 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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 0.005274 -0.008628 0.005512 -0.002005 0.000043 0.008219 27 C 0.000216 -0.000117 -0.000091 0.000458 0.000013 0.000147 28 C 0.002798 0.000008 0.000001 0.000001 0.000001 -0.000095 29 C -0.027333 -0.000012 -0.000000 -0.000001 -0.000000 -0.000017 30 C 0.368397 0.000196 0.000000 0.000004 0.000000 -0.000077 31 C -0.029970 -0.000184 0.000141 0.000055 0.000072 0.001209 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 0.000059 -0.000051 -0.000036 35 H 0.000003 0.000765 0.000160 0.004717 -0.003197 -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 -0.004872 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509933 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.518788 -0.019996 -0.000013 -0.000002 -0.000006 45 H -0.000000 -0.019996 0.512272 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000013 -0.000009 0.543147 -0.026437 -0.025265 47 H -0.000000 -0.000002 -0.000002 -0.026437 0.545887 -0.025520 48 H -0.000001 -0.000006 -0.000002 -0.025265 -0.025520 0.542226 Mulliken charges: 1 1 S 0.346955 2 F -0.299728 3 F -0.304474 4 O -0.596133 5 N -0.283572 6 N -0.290322 7 N -0.524261 8 N -0.537074 9 N -0.538882 10 C 0.180924 11 C 0.272963 12 C -0.114385 13 C 0.239316 14 C -0.175094 15 C -0.377322 16 C 0.064295 17 C -0.396892 18 C 0.271538 19 C 0.282855 20 C 0.060142 21 C -0.154623 22 C -0.115502 23 C 0.039045 24 C -0.111858 25 C -0.144519 26 C -0.048075 27 C -0.183466 28 C 0.354327 29 C -0.186071 30 C -0.182465 31 C 0.330629 32 H 0.162167 33 H 0.186884 34 H 0.356929 35 H 0.172727 36 H 0.210017 37 H 0.164020 38 H 0.175904 39 H 0.175300 40 H 0.169424 41 H 0.177057 42 H 0.172751 43 H 0.175620 44 H 0.182545 45 H 0.183415 46 H 0.152891 47 H 0.151454 48 H 0.152623 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346955 2 F -0.299728 3 F -0.304474 4 O -0.239205 5 N -0.283572 6 N -0.290322 7 N -0.524261 8 N -0.537074 9 N -0.538882 10 C 0.343091 11 C 0.459847 12 C 0.251575 13 C 0.239316 14 C -0.002367 15 C 0.079646 16 C 0.064295 17 C -0.186876 18 C 0.271538 19 C 0.282855 20 C 0.060142 21 C 0.009396 22 C 0.060402 23 C 0.039045 24 C 0.063442 25 C 0.024906 26 C -0.048075 27 C -0.006409 28 C 0.354327 29 C -0.013320 30 C -0.006844 31 C 0.330629 Electronic spatial extent (au): = 99742.1632 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5418 Y= 0.7231 Z= -2.8554 Tot= 11.9117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.8862 YY= -191.6092 ZZ= -225.3131 XY= -94.7477 XZ= -87.1194 YZ= -4.7346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3833 YY= 13.6603 ZZ= -20.0436 XY= -94.7477 XZ= -87.1194 YZ= -4.7346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -296.8567 YYY= -5001.4200 ZZZ= -3784.8610 XYY= -978.0130 XXY= -1656.7761 XXZ= -1199.4915 XZZ= -960.1651 YZZ= -1508.0105 YYZ= -1166.7239 XYZ= -551.3282 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.8502 YYYY= -91647.3093 ZZZZ= -56889.6064 XXXY= -2159.7822 XXXZ= -2761.7229 YYYX= -11347.2155 YYYZ= -26587.2076 ZZZX= -11854.7549 ZZZY= -23254.8511 XXYY= -15887.6192 XXZZ= -10730.4836 YYZZ= -21073.5762 XXYZ= -8351.1284 YYXZ= -4878.8211 ZZXY= -5256.1137 N-N= 3.134817450664D+03 E-N=-1.046976104669D+04 KE= 1.781283928118D+03 ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Feb 21 11:32:54 2024. Job cpu time: 1 days 18 hours 25 minutes 8.9 seconds. Elapsed time: 0 days 10 hours 37 minutes 21.9 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1